Entering Link 1 = C:\G03W\l1.exe PID= 2840. 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 16-Feb-2009 ****************************************** %chk=antiB_631Gd_optandfreq_input.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 2 B9 1 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 1 A12 6 D11 0 H 5 B14 1 A13 6 D12 0 H 6 B15 5 A14 1 D13 0 Variables: B1 1.55284 B2 1.5089 B3 1.31614 B4 2.50524 B5 1.31615 B6 1.08555 B7 1.08476 B8 1.08557 B9 1.08476 B10 1.07693 B11 1.07338 B12 1.07465 B13 1.07338 B14 1.07464 B15 1.07693 A1 111.35284 A2 124.81015 A3 119.75109 A4 29.63871 A5 109.97095 A6 109.96558 A7 108.34346 A8 109.40879 A9 115.50363 A10 121.86604 A11 121.82309 A12 151.49901 A13 92.18817 A14 119.67723 D1 -114.67779 D2 -153.16231 D3 -77.09486 D4 -125.20811 D5 -6.75375 D6 -58.93759 D7 58.23652 D8 64.30739 D9 179.10896 D10 -1.07029 D11 1.58974 D12 -179.06877 D13 178.91401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 estimate D2E/DX2 ! ! R2 R(1,6) 1.5089 estimate D2E/DX2 ! ! R3 R(1,7) 1.0855 estimate D2E/DX2 ! ! R4 R(1,8) 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.5089 estimate D2E/DX2 ! ! R6 R(2,9) 1.0856 estimate D2E/DX2 ! ! R7 R(2,10) 1.0848 estimate D2E/DX2 ! ! R8 R(3,4) 1.3161 estimate D2E/DX2 ! ! R9 R(3,11) 1.0769 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0746 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.0734 estimate D2E/DX2 ! ! R14 R(5,15) 1.0746 estimate D2E/DX2 ! ! R15 R(6,16) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3492 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3455 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4087 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.971 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.9656 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.7143 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3528 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.3435 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4088 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.9698 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.9647 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.7145 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.8102 estimate D2E/DX2 ! ! A14 A(2,3,11) 115.5036 estimate D2E/DX2 ! ! A15 A(4,3,11) 119.6786 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.866 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.8231 estimate D2E/DX2 ! ! A18 A(12,4,13) 116.3106 estimate D2E/DX2 ! ! A19 A(6,5,14) 121.8664 estimate D2E/DX2 ! ! A20 A(6,5,15) 121.8225 estimate D2E/DX2 ! ! A21 A(14,5,15) 116.3108 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.8075 estimate D2E/DX2 ! ! A23 A(1,6,16) 115.5071 estimate D2E/DX2 ! ! A24 A(5,6,16) 119.6772 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9985 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -58.9376 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 58.2365 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 58.9401 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -179.999 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -62.8249 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -58.2348 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 62.8261 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -179.9998 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 114.686 estimate D2E/DX2 ! ! D11 D(2,1,6,16) -64.2685 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -125.2081 estimate D2E/DX2 ! ! D13 D(7,1,6,16) 55.8373 estimate D2E/DX2 ! ! D14 D(8,1,6,5) -6.7538 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 174.2917 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -114.6778 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 64.3074 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 125.2173 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -55.7975 estimate D2E/DX2 ! ! D20 D(10,2,3,4) 6.7639 estimate D2E/DX2 ! ! D21 D(10,2,3,11) -174.2509 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 179.109 estimate D2E/DX2 ! ! D23 D(2,3,4,13) -1.0703 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.1632 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 179.9839 estimate D2E/DX2 ! ! D26 D(14,5,6,1) -179.1069 estimate D2E/DX2 ! ! D27 D(14,5,6,16) -0.1929 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 1.0952 estimate D2E/DX2 ! ! D29 D(15,5,6,16) -179.9908 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.552836 3 6 0 1.405325 0.000000 2.102243 4 6 0 1.940804 -0.981922 2.796012 5 6 0 -1.940749 0.981946 -1.243183 6 6 0 -1.405351 0.000037 -0.549315 7 1 0 0.531607 -0.882651 -0.341672 8 1 0 0.538610 0.869869 -0.360471 9 1 0 -0.531638 0.882668 1.894479 10 1 0 -0.538605 -0.869868 1.913308 11 1 0 1.990625 0.875897 1.878603 12 1 0 2.952159 -0.937802 3.152881 13 1 0 1.388363 -1.871129 3.038876 14 1 0 -2.952135 0.937923 -1.599977 15 1 0 -1.388080 1.870883 -1.486506 16 1 0 -1.990923 -0.875526 -0.325121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552836 0.000000 3 C 2.528708 1.508902 0.000000 4 C 3.542397 2.505270 1.316140 0.000000 5 C 2.505240 3.542378 4.832421 5.936188 0.000000 6 C 1.508894 2.528647 3.864021 4.832413 1.316148 7 H 1.085550 2.156581 2.741382 3.441040 3.225211 8 H 1.084763 2.169681 2.751877 3.919013 2.634191 9 H 2.156569 1.085570 2.138713 3.225280 3.440983 10 H 2.169681 1.084760 2.138043 2.634235 3.919012 11 H 2.873836 2.199070 1.076934 2.072586 5.021205 12 H 4.419884 3.486382 2.091892 1.073378 6.852106 13 H 3.829288 2.763510 2.092532 1.074645 6.128544 14 H 3.486363 4.419845 5.794272 6.852108 1.073379 15 H 2.763453 3.829435 4.917564 6.128616 1.074644 16 H 2.199096 2.873507 4.265342 5.021083 2.072572 6 7 8 9 10 6 C 0.000000 7 H 2.138706 0.000000 8 H 2.138049 1.752634 0.000000 9 H 2.741266 3.040923 2.496075 0.000000 10 H 2.751817 2.496088 3.058945 1.752651 0.000000 11 H 4.265510 3.186040 2.668677 2.522323 3.073419 12 H 5.794281 4.251354 4.629961 4.127291 3.704941 13 H 4.917440 3.624807 4.448675 3.546752 2.445942 14 H 2.091903 4.127261 3.704903 4.251244 4.629947 15 H 2.092533 3.546519 2.445838 3.625069 4.448827 16 H 1.076925 2.522595 3.073465 3.185496 2.668300 11 12 13 14 15 11 H 0.000000 12 H 2.416162 0.000000 13 H 3.042220 1.824706 0.000000 14 H 6.044439 7.808245 6.946197 0.000000 15 H 4.871305 6.946244 6.495412 1.824707 0.000000 16 H 4.876127 6.044372 4.871065 2.416151 3.042203 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 -0.543965 -0.169876 0.527346 2 6 0 0.543945 0.169895 -0.527314 3 6 0 1.870264 -0.454098 -0.169130 4 6 0 2.956385 0.218883 0.146565 5 6 0 -2.956378 -0.218914 -0.146512 6 6 0 -1.870247 0.454121 0.169067 7 1 0 -0.210265 0.197235 1.492899 8 1 0 -0.649518 -1.246891 0.602234 9 1 0 0.210199 -0.197220 -1.492872 10 1 0 0.649502 1.246907 -0.602201 11 1 0 1.890370 -1.530840 -0.165998 12 1 0 3.873053 -0.274766 0.407660 13 1 0 2.975031 1.293338 0.154366 14 1 0 -3.873039 0.274688 -0.407724 15 1 0 -2.975128 -1.293370 -0.153742 16 1 0 -1.890228 1.530854 0.165244 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9066491 1.3638094 1.3465765 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0938706925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609548609 A.U. after 13 cycles Convg = 0.2661D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24099 0.29673 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48662 0.50990 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58119 0.60415 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69643 0.70105 Alpha virt. eigenvalues -- 0.75213 0.76894 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88792 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97902 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18439 1.19745 1.31241 1.32492 1.34802 Alpha virt. eigenvalues -- 1.37442 1.47138 1.49152 1.60033 1.61918 Alpha virt. eigenvalues -- 1.68261 1.71869 1.75973 1.84563 1.91063 Alpha virt. eigenvalues -- 1.92666 1.95281 2.00601 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10830 2.14554 2.21389 2.25219 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47892 2.51600 Alpha virt. eigenvalues -- 2.61160 2.64061 2.79179 2.80634 2.87304 Alpha virt. eigenvalues -- 2.94870 4.11922 4.14380 4.19009 4.33365 Alpha virt. eigenvalues -- 4.40022 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051629 0.355110 -0.043168 -0.002430 -0.032575 0.389223 2 C 0.355110 5.051632 0.389224 -0.032576 -0.002428 -0.043169 3 C -0.043168 0.389224 4.758304 0.696105 -0.000024 0.004243 4 C -0.002430 -0.032576 0.696105 4.993755 -0.000002 -0.000024 5 C -0.032575 -0.002428 -0.000024 -0.000002 4.993761 0.696100 6 C 0.389223 -0.043169 0.004243 -0.000024 0.696100 4.758315 7 H 0.364678 -0.043128 0.000363 0.002028 0.001485 -0.031330 8 H 0.369318 -0.038300 -0.002160 0.000078 -0.007221 -0.037338 9 H -0.043132 0.364679 -0.031325 0.001487 0.002028 0.000365 10 H -0.038300 0.369321 -0.037341 -0.007220 0.000078 -0.002163 11 H -0.001888 -0.057386 0.368938 -0.049095 0.000001 0.000007 12 H -0.000113 0.005339 -0.024940 0.366701 0.000000 0.000002 13 H 0.000233 -0.013612 -0.035489 0.370517 0.000000 -0.000013 14 H 0.005340 -0.000113 0.000002 0.000000 0.366701 -0.024942 15 H -0.013614 0.000233 -0.000013 0.000000 0.370518 -0.035489 16 H -0.057389 -0.001891 0.000007 0.000001 -0.049095 0.368938 7 8 9 10 11 12 1 C 0.364678 0.369318 -0.043132 -0.038300 -0.001888 -0.000113 2 C -0.043128 -0.038300 0.364679 0.369321 -0.057386 0.005339 3 C 0.000363 -0.002160 -0.031325 -0.037341 0.368938 -0.024940 4 C 0.002028 0.000078 0.001487 -0.007220 -0.049095 0.366701 5 C 0.001485 -0.007221 0.002028 0.000078 0.000001 0.000000 6 C -0.031330 -0.037338 0.000365 -0.002163 0.000007 0.000002 7 H 0.592125 -0.035779 0.006383 -0.004713 -0.000183 -0.000066 8 H -0.035779 0.594863 -0.004713 0.005536 0.003951 0.000005 9 H 0.006383 -0.004713 0.592129 -0.035779 -0.002381 -0.000224 10 H -0.004713 0.005536 -0.035779 0.594863 0.005550 0.000047 11 H -0.000183 0.003951 -0.002381 0.005550 0.610592 -0.008987 12 H -0.000066 0.000005 -0.000224 0.000047 -0.008987 0.570547 13 H 0.000100 0.000025 0.000174 0.007241 0.006652 -0.045747 14 H -0.000224 0.000047 -0.000066 0.000005 0.000000 0.000000 15 H 0.000174 0.007241 0.000100 0.000025 0.000000 0.000000 16 H -0.002376 0.005550 -0.000183 0.003954 0.000006 0.000000 13 14 15 16 1 C 0.000233 0.005340 -0.013614 -0.057389 2 C -0.013612 -0.000113 0.000233 -0.001891 3 C -0.035489 0.000002 -0.000013 0.000007 4 C 0.370517 0.000000 0.000000 0.000001 5 C 0.000000 0.366701 0.370518 -0.049095 6 C -0.000013 -0.024942 -0.035489 0.368938 7 H 0.000100 -0.000224 0.000174 -0.002376 8 H 0.000025 0.000047 0.007241 0.005550 9 H 0.000174 -0.000066 0.000100 -0.000183 10 H 0.007241 0.000005 0.000025 0.003954 11 H 0.006652 0.000000 0.000000 0.000006 12 H -0.045747 0.000000 0.000000 0.000000 13 H 0.575948 0.000000 0.000000 0.000000 14 H 0.000000 0.570551 -0.045747 -0.008986 15 H 0.000000 -0.045747 0.575947 0.006652 16 H 0.000000 -0.008986 0.006652 0.610591 Mulliken atomic charges: 1 1 C -0.302923 2 C -0.302937 3 C -0.042727 4 C -0.339324 5 C -0.339325 6 C -0.042726 7 H 0.150462 8 H 0.138895 9 H 0.150459 10 H 0.138896 11 H 0.124223 12 H 0.137435 13 H 0.133970 14 H 0.137432 15 H 0.133970 16 H 0.124221 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013566 2 C -0.013582 3 C 0.081495 4 C -0.067919 5 C -0.067923 6 C 0.081495 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.2180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6271 ZZ= -40.3328 XY= -0.1196 XZ= 1.2060 YZ= 0.2619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5041 ZZ= -2.2016 XY= -0.1196 XZ= 1.2060 YZ= 0.2619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0001 XXY= -0.0015 XXZ= 0.0008 XZZ= 0.0003 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9914 YYYY= -98.7773 ZZZZ= -86.3241 XXXY= -6.3031 XXXZ= 27.8081 YYYX= 0.9409 YYYZ= 0.2333 ZZZX= -0.1018 ZZZY= 1.1442 XXYY= -182.6425 XXZZ= -209.6714 YYZZ= -33.1638 XXYZ= -1.1596 YYXZ= 0.2588 ZZXY= -0.1616 N-N= 2.130938706925D+02 E-N=-9.683882632808D+02 KE= 2.325012482214D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013432788 0.000387757 0.007832711 2 6 0.013432269 -0.000384614 -0.007829432 3 6 -0.017319591 0.007117631 -0.008091888 4 6 0.005967535 -0.007959432 0.006282155 5 6 -0.005957101 0.007940431 -0.006302371 6 6 0.017302551 -0.007080350 0.008109297 7 1 0.004827823 -0.006450526 -0.002810288 8 1 0.004352554 0.006178149 -0.003398209 9 1 -0.004819985 0.006437757 0.002809009 10 1 -0.004354820 -0.006180473 0.003396132 11 1 0.005871939 0.008123956 -0.002166873 12 1 0.009465183 0.000181921 0.003385015 13 1 -0.005229338 -0.008230992 0.002297631 14 1 -0.009467531 -0.000177721 -0.003377188 15 1 0.005229135 0.008231865 -0.002297252 16 1 -0.005867835 -0.008135359 0.002161550 ------------------------------------------------------------------- Cartesian Forces: Max 0.017319591 RMS 0.007199528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022403037 RMS 0.005334012 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27411 0.31461 0.31462 Eigenvalues --- 0.35330 0.35332 0.35425 0.35425 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62901 0.629031000.000001000.000001000.00000 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=-4.26733353D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02352690 RMS(Int)= 0.00008647 Iteration 2 RMS(Cart)= 0.00008900 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93444 0.00007 0.00000 0.00025 0.00025 2.93468 R2 2.85140 -0.00053 0.00000 -0.00165 -0.00165 2.84974 R3 2.05139 0.00849 0.00000 0.02375 0.02375 2.07514 R4 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R5 2.85141 -0.00053 0.00000 -0.00167 -0.00167 2.84974 R6 2.05143 0.00848 0.00000 0.02371 0.02371 2.07514 R7 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R8 2.48714 0.02240 0.00000 0.03538 0.03538 2.52252 R9 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R10 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R11 2.03078 0.01002 0.00000 0.02702 0.02702 2.05780 R12 2.48716 0.02240 0.00000 0.03536 0.03536 2.52253 R13 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R14 2.03078 0.01002 0.00000 0.02702 0.02702 2.05780 R15 2.03509 0.01026 0.00000 0.02787 0.02787 2.06297 A1 1.94341 0.00304 0.00000 0.01631 0.01627 1.95968 A2 1.89099 -0.00107 0.00000 -0.00500 -0.00502 1.88596 A3 1.90954 -0.00025 0.00000 0.00225 0.00222 1.91176 A4 1.91936 -0.00055 0.00000 -0.00054 -0.00054 1.91881 A5 1.91926 -0.00119 0.00000 -0.00427 -0.00433 1.91493 A6 1.87997 -0.00007 0.00000 -0.00959 -0.00961 1.87036 A7 1.94347 0.00303 0.00000 0.01627 0.01624 1.95971 A8 1.89095 -0.00107 0.00000 -0.00497 -0.00499 1.88596 A9 1.90954 -0.00025 0.00000 0.00224 0.00221 1.91176 A10 1.91934 -0.00055 0.00000 -0.00055 -0.00055 1.91878 A11 1.91925 -0.00119 0.00000 -0.00424 -0.00431 1.91494 A12 1.87997 -0.00007 0.00000 -0.00959 -0.00961 1.87037 A13 2.17835 0.00157 0.00000 0.00697 0.00697 2.18532 A14 2.01592 -0.00048 0.00000 -0.00167 -0.00167 2.01425 A15 2.08878 -0.00109 0.00000 -0.00535 -0.00535 2.08343 A16 2.12696 0.00035 0.00000 0.00215 0.00215 2.12912 A17 2.12621 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A18 2.03000 -0.00011 0.00000 -0.00066 -0.00066 2.02935 A19 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A20 2.12620 -0.00024 0.00000 -0.00149 -0.00149 2.12471 A21 2.03001 -0.00011 0.00000 -0.00066 -0.00066 2.02935 A22 2.17830 0.00157 0.00000 0.00701 0.00701 2.18531 A23 2.01598 -0.00049 0.00000 -0.00172 -0.00172 2.01426 A24 2.08876 -0.00108 0.00000 -0.00533 -0.00534 2.08343 D1 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D2 -1.02866 0.00050 0.00000 0.00619 0.00617 -1.02249 D3 1.01642 -0.00032 0.00000 -0.00685 -0.00689 1.00953 D4 1.02870 -0.00050 0.00000 -0.00620 -0.00617 1.02253 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 -1.09650 -0.00083 0.00000 -0.01306 -0.01307 -1.10957 D7 -1.01639 0.00032 0.00000 0.00687 0.00690 -1.00949 D8 1.09652 0.00083 0.00000 0.01305 0.01306 1.10959 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 2.00165 0.00029 0.00000 0.01138 0.01137 2.01302 D11 -1.12170 0.00036 0.00000 0.01436 0.01434 -1.10736 D12 -2.18529 0.00055 0.00000 0.01530 0.01531 -2.16999 D13 0.97454 0.00061 0.00000 0.01828 0.01828 0.99283 D14 -0.11788 -0.00060 0.00000 0.00061 0.00062 -0.11726 D15 3.04196 -0.00053 0.00000 0.00358 0.00359 3.04556 D16 -2.00151 -0.00029 0.00000 -0.01127 -0.01125 -2.01275 D17 1.12238 -0.00036 0.00000 -0.01471 -0.01470 1.10767 D18 2.18545 -0.00054 0.00000 -0.01519 -0.01519 2.17026 D19 -0.97385 -0.00062 0.00000 -0.01864 -0.01864 -0.99249 D20 0.11805 0.00060 0.00000 -0.00051 -0.00052 0.11754 D21 -3.04125 0.00053 0.00000 -0.00396 -0.00397 -3.04522 D22 3.12604 -0.00009 0.00000 -0.00334 -0.00334 3.12270 D23 -0.01868 -0.00010 0.00000 -0.00360 -0.00360 -0.02228 D24 0.00285 -0.00002 0.00000 0.00020 0.00020 0.00305 D25 3.14131 -0.00003 0.00000 -0.00006 -0.00006 3.14125 D26 -3.12600 0.00009 0.00000 0.00329 0.00328 -3.12272 D27 -0.00337 0.00003 0.00000 0.00024 0.00024 -0.00312 D28 0.01911 0.00009 0.00000 0.00320 0.00320 0.02232 D29 -3.14143 0.00003 0.00000 0.00016 0.00016 -3.14127 Item Value Threshold Converged? Maximum Force 0.022403 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.062612 0.001800 NO RMS Displacement 0.023492 0.001200 NO Predicted change in Energy=-2.160588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009154 0.004985 0.000054 2 6 0 0.009123 -0.004943 1.552882 3 6 0 1.411152 -0.004233 2.108249 4 6 0 1.957918 -0.993012 2.819034 5 6 0 -1.957847 0.993004 -1.266293 6 6 0 -1.411197 0.004322 -0.555279 7 1 0 0.533680 -0.882118 -0.352427 8 1 0 0.534094 0.884187 -0.367562 9 1 0 -0.533718 0.882158 1.905357 10 1 0 -0.534120 -0.884151 1.920494 11 1 0 2.006162 0.881306 1.876865 12 1 0 2.982678 -0.944519 3.180322 13 1 0 1.399717 -1.893130 3.072009 14 1 0 -2.982617 0.944555 -1.627560 15 1 0 -1.399518 1.892969 -1.519528 16 1 0 -2.006341 -0.881054 -0.323622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552967 0.000000 3 C 2.542016 1.508019 0.000000 4 C 3.579388 2.525317 1.334860 0.000000 5 C 2.525315 3.579471 4.871568 5.997280 0.000000 6 C 1.508018 2.541994 3.880736 4.871509 1.334863 7 H 1.098119 2.162129 2.756006 3.478350 3.249452 8 H 1.096931 2.180425 2.772754 3.963023 2.651288 9 H 2.162123 1.098118 2.146946 3.249511 3.478475 10 H 2.180422 1.096931 2.143267 2.651317 3.963119 11 H 2.889958 2.208748 1.091675 2.098352 5.060166 12 H 4.468414 3.517584 2.122068 1.087665 6.923523 13 H 3.876167 2.794057 2.120589 1.088943 6.198699 14 H 3.517584 4.468475 5.844799 6.923529 1.087665 15 H 2.794051 3.876344 4.965885 6.198741 1.088943 16 H 2.208752 2.889798 4.285099 5.060056 2.098350 6 7 8 9 10 6 C 0.000000 7 H 2.146968 0.000000 8 H 2.143259 1.766370 0.000000 9 H 2.755956 3.057712 2.511253 0.000000 10 H 2.772742 2.511249 3.082743 1.766374 0.000000 11 H 4.285180 3.201189 2.684109 2.540040 3.093829 12 H 5.844754 4.299047 4.682650 4.162611 3.736132 13 H 4.965761 3.674089 4.504825 3.577915 2.466527 14 H 2.122071 4.162577 3.736107 4.299128 4.682733 15 H 2.120589 3.577777 2.466480 3.674396 4.505004 16 H 1.091675 2.540185 3.093836 3.200919 2.683933 11 12 13 14 15 11 H 0.000000 12 H 2.446676 0.000000 13 H 3.081176 1.848610 0.000000 14 H 6.096959 7.891076 7.024476 0.000000 15 H 4.915038 7.024498 6.576662 1.848610 0.000000 16 H 4.903900 6.096881 4.914859 2.446675 3.081173 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 0.551517 -0.169931 -0.519457 2 6 0 -0.551535 0.169959 0.519512 3 6 0 -1.878503 -0.455430 0.169991 4 6 0 -2.987160 0.217612 -0.145832 5 6 0 2.987197 -0.217640 0.145675 6 6 0 1.878480 0.455434 -0.169881 7 1 0 0.215890 0.188273 -1.501755 8 1 0 0.663364 -1.258676 -0.592817 9 1 0 -0.215900 -0.188242 1.501808 10 1 0 -0.663384 1.258705 0.592863 11 1 0 -1.895197 -1.546969 0.165535 12 1 0 -3.913898 -0.288513 -0.406617 13 1 0 -3.013830 1.306202 -0.153395 14 1 0 3.913938 0.288458 0.406502 15 1 0 3.013926 -1.306231 0.152916 16 1 0 1.895114 1.546972 -0.165086 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8644898 1.3408200 1.3227030 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4187866015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611612947 A.U. after 14 cycles Convg = 0.2575D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003147662 0.000380350 0.001657606 2 6 0.003148096 -0.000378499 -0.001655847 3 6 -0.001764499 -0.001045409 -0.000036788 4 6 0.000013716 0.001046217 -0.000430900 5 6 -0.000011471 -0.001049748 0.000429672 6 6 0.001762316 0.001049389 0.000036576 7 1 0.000516594 -0.000158166 -0.000610115 8 1 0.000554745 0.000122891 -0.000221441 9 1 -0.000518556 0.000157193 0.000610439 10 1 -0.000553845 -0.000123085 0.000220821 11 1 0.000639678 -0.000361378 0.000214800 12 1 -0.000504959 0.000321763 -0.000160638 13 1 -0.000104296 0.000344771 -0.000274922 14 1 0.000504597 -0.000321379 0.000161985 15 1 0.000103928 -0.000344104 0.000275619 16 1 -0.000638382 0.000359194 -0.000216869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148096 RMS 0.000924214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001975278 RMS 0.000581014 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= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27317 0.30858 0.31461 Eigenvalues --- 0.34861 0.35331 0.35392 0.35425 0.36368 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62902 0.671011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.78181819D-05. Quartic linear search produced a step of -0.01837. Iteration 1 RMS(Cart)= 0.00873646 RMS(Int)= 0.00003330 Iteration 2 RMS(Cart)= 0.00004546 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93468 -0.00152 0.00000 -0.00544 -0.00544 2.92924 R2 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R3 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R4 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R5 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R9 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R10 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R11 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R12 2.52253 -0.00198 -0.00065 -0.00172 -0.00236 2.52016 R13 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R15 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 A1 1.95968 0.00036 -0.00030 0.00337 0.00307 1.96275 A2 1.88596 0.00012 0.00009 0.00117 0.00126 1.88722 A3 1.91176 -0.00009 -0.00004 0.00035 0.00031 1.91207 A4 1.91881 -0.00021 0.00001 -0.00111 -0.00110 1.91771 A5 1.91493 0.00003 0.00008 0.00119 0.00127 1.91620 A6 1.87036 -0.00024 0.00018 -0.00540 -0.00523 1.86513 A7 1.95971 0.00036 -0.00030 0.00335 0.00305 1.96276 A8 1.88596 0.00012 0.00009 0.00118 0.00127 1.88723 A9 1.91176 -0.00009 -0.00004 0.00035 0.00030 1.91206 A10 1.91878 -0.00021 0.00001 -0.00108 -0.00108 1.91771 A11 1.91494 0.00003 0.00008 0.00119 0.00126 1.91620 A12 1.87037 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A13 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A14 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A15 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A16 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A17 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A18 2.02935 0.00044 0.00001 0.00268 0.00269 2.03203 A19 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A20 2.12471 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A21 2.02935 0.00044 0.00001 0.00268 0.00269 2.03203 A22 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A23 2.01426 0.00077 0.00003 0.00467 0.00470 2.01895 A24 2.08343 -0.00076 0.00010 -0.00486 -0.00476 2.07866 D1 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D2 -1.02249 0.00005 -0.00011 0.00154 0.00143 -1.02106 D3 1.00953 -0.00022 0.00013 -0.00405 -0.00393 1.00560 D4 1.02253 -0.00005 0.00011 -0.00157 -0.00146 1.02107 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.10957 -0.00027 0.00024 -0.00559 -0.00536 -1.11493 D7 -1.00949 0.00022 -0.00013 0.00403 0.00390 -1.00559 D8 1.10959 0.00027 -0.00024 0.00559 0.00535 1.11494 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.01302 0.00010 -0.00021 0.01733 0.01712 2.03014 D11 -1.10736 0.00004 -0.00026 0.01417 0.01390 -1.09345 D12 -2.16999 0.00035 -0.00028 0.02027 0.01999 -2.14999 D13 0.99283 0.00030 -0.00034 0.01711 0.01677 1.00960 D14 -0.11726 -0.00006 -0.00001 0.01374 0.01373 -0.10352 D15 3.04556 -0.00011 -0.00007 0.01058 0.01051 3.05607 D16 -2.01275 -0.00010 0.00021 -0.01739 -0.01719 -2.02994 D17 1.10767 -0.00005 0.00027 -0.01431 -0.01404 1.09364 D18 2.17026 -0.00035 0.00028 -0.02035 -0.02007 2.15019 D19 -0.99249 -0.00030 0.00034 -0.01727 -0.01692 -1.00942 D20 0.11754 0.00006 0.00001 -0.01383 -0.01382 0.10372 D21 -3.04522 0.00011 0.00007 -0.01075 -0.01067 -3.05589 D22 3.12270 0.00017 0.00006 0.00582 0.00588 3.12858 D23 -0.02228 0.00008 0.00007 0.00294 0.00301 -0.01927 D24 0.00305 0.00010 0.00000 0.00252 0.00252 0.00557 D25 3.14125 0.00001 0.00000 -0.00036 -0.00035 3.14090 D26 -3.12272 -0.00017 -0.00006 -0.00582 -0.00588 -3.12860 D27 -0.00312 -0.00010 0.00000 -0.00244 -0.00245 -0.00557 D28 0.02232 -0.00008 -0.00006 -0.00301 -0.00307 0.01925 D29 -3.14127 -0.00001 0.00000 0.00037 0.00036 -3.14091 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.019676 0.001800 NO RMS Displacement 0.008738 0.001200 NO Predicted change in Energy=-5.048853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012640 0.010555 0.001599 2 6 0 0.012615 -0.010487 1.551338 3 6 0 1.412584 -0.008781 2.103573 4 6 0 1.957285 -0.991811 2.821536 5 6 0 -1.957238 0.991800 -1.268771 6 6 0 -1.412612 0.008859 -0.550628 7 1 0 0.533376 -0.871706 -0.361404 8 1 0 0.529588 0.892854 -0.362768 9 1 0 -0.533404 0.871770 1.914342 10 1 0 -0.529608 -0.892793 1.915697 11 1 0 2.012781 0.872729 1.868756 12 1 0 2.980692 -0.939451 3.184796 13 1 0 1.396632 -1.888682 3.079991 14 1 0 -2.980646 0.939448 -1.632028 15 1 0 -1.396520 1.888587 -1.527377 16 1 0 -2.012874 -0.872565 -0.315658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550087 0.000000 3 C 2.539672 1.504952 0.000000 4 C 3.582930 2.521536 1.333611 0.000000 5 C 2.521535 3.583003 4.871300 5.999068 0.000000 6 C 1.504951 2.539667 3.876445 4.871246 1.333611 7 H 1.099222 2.161358 2.755677 3.488990 3.240235 8 H 1.097829 2.178782 2.770463 3.966116 2.648572 9 H 2.161359 1.099221 2.144306 3.240288 3.489114 10 H 2.178776 1.097829 2.142168 2.648582 3.966189 11 H 2.886512 2.209409 1.091986 2.094607 5.061551 12 H 4.471610 3.512925 2.119942 1.087226 6.924387 13 H 3.881964 2.789247 2.118413 1.088811 6.201399 14 H 3.512924 4.471667 5.844170 6.924389 1.087226 15 H 2.789247 3.882091 4.967381 6.201431 1.088811 16 H 2.209409 2.886427 4.281654 5.061459 2.094607 6 7 8 9 10 6 C 0.000000 7 H 2.144310 0.000000 8 H 2.142167 1.764565 0.000000 9 H 2.755667 3.058880 2.513092 0.000000 10 H 2.770457 2.513079 3.082505 1.764567 0.000000 11 H 4.281706 3.194574 2.679546 2.546594 3.095644 12 H 5.844126 4.309232 4.685133 4.152523 3.732961 13 H 4.967283 3.690887 4.510133 3.564249 2.461255 14 H 2.119942 4.152482 3.732952 4.309329 4.685194 15 H 2.118413 3.564156 2.461238 3.691113 4.510252 16 H 1.091987 2.546661 3.095649 3.194438 2.679446 11 12 13 14 15 11 H 0.000000 12 H 2.439838 0.000000 13 H 3.077681 1.849667 0.000000 14 H 6.098709 7.891109 7.025810 0.000000 15 H 4.918234 7.025836 6.580068 1.849668 0.000000 16 H 4.901389 6.098635 4.918094 2.439837 3.077681 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 0.554209 -0.183020 -0.509907 2 6 0 -0.554226 0.183027 0.509971 3 6 0 -1.877141 -0.450595 0.173373 4 6 0 -2.988274 0.213305 -0.147782 5 6 0 2.988308 -0.213314 0.147651 6 6 0 1.877122 0.450597 -0.173297 7 1 0 0.224899 0.145888 -1.505730 8 1 0 0.665630 -1.274223 -0.555609 9 1 0 -0.224917 -0.145875 1.505795 10 1 0 -0.665647 1.274231 0.555662 11 1 0 -1.895494 -1.542364 0.185139 12 1 0 -3.914343 -0.300538 -0.393590 13 1 0 -3.016742 1.301476 -0.171929 14 1 0 3.914378 0.300524 0.393466 15 1 0 3.016819 -1.301488 0.171619 16 1 0 1.895432 1.542369 -0.184881 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0038724 1.3411032 1.3222382 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5714031020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611681517 A.U. after 9 cycles Convg = 0.3277D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000864541 0.000074526 0.000690313 2 6 0.000864855 -0.000073968 -0.000689613 3 6 -0.000445743 -0.000071156 -0.000007497 4 6 0.000152755 0.000040917 0.000263155 5 6 -0.000153029 -0.000040701 -0.000262256 6 6 0.000445833 0.000070978 0.000006336 7 1 0.000167969 0.000066499 -0.000200698 8 1 0.000051624 -0.000066935 -0.000048661 9 1 -0.000168607 -0.000066751 0.000200981 10 1 -0.000051491 0.000066799 0.000048597 11 1 0.000099658 -0.000231810 -0.000010995 12 1 -0.000234025 0.000069149 -0.000081499 13 1 0.000076919 0.000148446 -0.000122889 14 1 0.000233977 -0.000069124 0.000081449 15 1 -0.000076927 -0.000148444 0.000122793 16 1 -0.000099228 0.000231575 0.000010484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864855 RMS 0.000272537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000406808 RMS 0.000140813 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.36D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00472 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04984 0.05405 0.09172 0.09291 Eigenvalues --- 0.12813 0.12884 0.15540 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21293 0.21948 Eigenvalues --- 0.22000 0.22036 0.27156 0.31461 0.31905 Eigenvalues --- 0.35068 0.35331 0.35425 0.35486 0.36368 Eigenvalues --- 0.36431 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62902 0.681921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.75957972D-06. Quartic linear search produced a step of 0.40535. Iteration 1 RMS(Cart)= 0.00795280 RMS(Int)= 0.00002323 Iteration 2 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92924 -0.00041 -0.00221 -0.00045 -0.00266 2.92658 R2 2.84395 -0.00031 -0.00235 0.00036 -0.00199 2.84195 R3 2.07723 0.00010 0.00084 -0.00002 0.00082 2.07805 R4 2.07460 -0.00001 0.00069 -0.00035 0.00034 2.07493 R5 2.84395 -0.00031 -0.00235 0.00036 -0.00199 2.84195 R6 2.07723 0.00010 0.00084 -0.00002 0.00082 2.07805 R7 2.07460 -0.00001 0.00069 -0.00035 0.00034 2.07493 R8 2.52016 -0.00016 -0.00096 0.00068 -0.00028 2.51988 R9 2.06356 -0.00013 0.00024 -0.00042 -0.00018 2.06337 R10 2.05456 -0.00024 -0.00034 -0.00044 -0.00077 2.05379 R11 2.05755 -0.00019 -0.00010 -0.00041 -0.00052 2.05704 R12 2.52016 -0.00016 -0.00096 0.00068 -0.00028 2.51988 R13 2.05456 -0.00024 -0.00034 -0.00043 -0.00077 2.05379 R14 2.05755 -0.00019 -0.00010 -0.00041 -0.00052 2.05704 R15 2.06356 -0.00013 0.00024 -0.00042 -0.00018 2.06337 A1 1.96275 0.00033 0.00124 0.00204 0.00328 1.96603 A2 1.88722 -0.00004 0.00051 -0.00015 0.00036 1.88759 A3 1.91207 -0.00003 0.00012 0.00036 0.00048 1.91255 A4 1.91771 -0.00010 -0.00045 -0.00010 -0.00055 1.91716 A5 1.91620 -0.00012 0.00051 -0.00105 -0.00054 1.91566 A6 1.86513 -0.00006 -0.00212 -0.00125 -0.00337 1.86176 A7 1.96276 0.00033 0.00124 0.00204 0.00327 1.96603 A8 1.88723 -0.00004 0.00051 -0.00015 0.00036 1.88759 A9 1.91206 -0.00003 0.00012 0.00037 0.00049 1.91255 A10 1.91771 -0.00010 -0.00044 -0.00010 -0.00054 1.91716 A11 1.91620 -0.00012 0.00051 -0.00105 -0.00054 1.91566 A12 1.86514 -0.00006 -0.00212 -0.00125 -0.00337 1.86176 A13 2.18543 0.00015 0.00005 0.00097 0.00102 2.18645 A14 2.01895 0.00009 0.00191 -0.00044 0.00146 2.02042 A15 2.07866 -0.00024 -0.00193 -0.00053 -0.00246 2.07620 A16 2.12803 -0.00006 -0.00044 -0.00020 -0.00064 2.12739 A17 2.12310 -0.00002 -0.00065 0.00030 -0.00036 2.12275 A18 2.03203 0.00008 0.00109 -0.00008 0.00101 2.03304 A19 2.12803 -0.00006 -0.00044 -0.00020 -0.00064 2.12739 A20 2.12310 -0.00002 -0.00065 0.00030 -0.00035 2.12275 A21 2.03203 0.00008 0.00109 -0.00008 0.00100 2.03304 A22 2.18543 0.00015 0.00005 0.00098 0.00102 2.18646 A23 2.01895 0.00009 0.00190 -0.00044 0.00146 2.02041 A24 2.07866 -0.00024 -0.00193 -0.00053 -0.00246 2.07620 D1 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14158 D2 -1.02106 0.00006 0.00058 0.00108 0.00166 -1.01940 D3 1.00560 -0.00005 -0.00159 -0.00030 -0.00189 1.00371 D4 1.02107 -0.00006 -0.00059 -0.00106 -0.00165 1.01942 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 -1.11493 -0.00011 -0.00217 -0.00137 -0.00354 -1.11847 D7 -1.00559 0.00005 0.00158 0.00032 0.00190 -1.00368 D8 1.11494 0.00011 0.00217 0.00139 0.00356 1.11850 D9 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 2.03014 0.00009 0.00694 0.00780 0.01475 2.04489 D11 -1.09345 0.00007 0.00564 0.00786 0.01350 -1.07996 D12 -2.14999 0.00019 0.00810 0.00890 0.01700 -2.13299 D13 1.00960 0.00017 0.00680 0.00896 0.01575 1.02535 D14 -0.10352 -0.00002 0.00557 0.00669 0.01226 -0.09126 D15 3.05607 -0.00004 0.00426 0.00675 0.01101 3.06708 D16 -2.02994 -0.00009 -0.00697 -0.00785 -0.01482 -2.04476 D17 1.09364 -0.00007 -0.00569 -0.00788 -0.01357 1.08007 D18 2.15019 -0.00019 -0.00814 -0.00894 -0.01708 2.13311 D19 -1.00942 -0.00017 -0.00686 -0.00897 -0.01583 -1.02524 D20 0.10372 0.00002 -0.00560 -0.00674 -0.01234 0.09138 D21 -3.05589 0.00003 -0.00432 -0.00676 -0.01109 -3.06697 D22 3.12858 0.00004 0.00238 -0.00034 0.00204 3.13062 D23 -0.01927 0.00006 0.00122 0.00193 0.00314 -0.01613 D24 0.00557 0.00002 0.00102 -0.00031 0.00071 0.00628 D25 3.14090 0.00005 -0.00014 0.00195 0.00181 -3.14047 D26 -3.12860 -0.00004 -0.00238 0.00034 -0.00204 -3.13064 D27 -0.00557 -0.00002 -0.00099 0.00028 -0.00071 -0.00628 D28 0.01925 -0.00006 -0.00124 -0.00190 -0.00314 0.01611 D29 -3.14091 -0.00005 0.00015 -0.00196 -0.00182 3.14046 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.019009 0.001800 NO RMS Displacement 0.007948 0.001200 NO Predicted change in Energy=-1.539826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015561 0.015347 0.002428 2 6 0 0.015541 -0.015293 1.550494 3 6 0 1.414787 -0.013255 2.101686 4 6 0 1.958249 -0.991533 2.826767 5 6 0 -1.958214 0.991545 -1.273966 6 6 0 -1.414805 0.013323 -0.548771 7 1 0 0.533125 -0.862421 -0.368668 8 1 0 0.524512 0.900379 -0.359037 9 1 0 -0.533156 0.862467 1.921592 10 1 0 -0.524520 -0.900334 1.911955 11 1 0 2.018035 0.864696 1.861857 12 1 0 2.981168 -0.936797 3.189830 13 1 0 1.396914 -1.886240 3.090050 14 1 0 -2.981131 0.936815 -1.637035 15 1 0 -1.396837 1.886201 -1.537335 16 1 0 -2.018096 -0.864575 -0.308852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548681 0.000000 3 C 2.540393 1.503897 0.000000 4 C 3.589795 2.521118 1.333462 0.000000 5 C 2.521119 3.589847 4.876657 6.007270 0.000000 6 C 1.503897 2.540397 3.877140 4.876627 1.333462 7 H 1.099657 2.160718 2.757002 3.501207 3.234738 8 H 1.098006 2.178030 2.771728 3.972944 2.647514 9 H 2.160719 1.099657 2.143316 3.234774 3.501291 10 H 2.178028 1.098006 2.140985 2.647516 3.973006 11 H 2.883467 2.209369 1.091890 2.092896 5.065573 12 H 4.477332 3.511629 2.119089 1.086818 6.931196 13 H 3.891597 2.789062 2.117842 1.088538 6.211535 14 H 3.511630 4.477375 5.848484 6.931200 1.086818 15 H 2.789066 3.891680 4.975504 6.211549 1.088538 16 H 2.209367 2.883422 4.280201 5.065525 2.092896 6 7 8 9 10 6 C 0.000000 7 H 2.143314 0.000000 8 H 2.140985 1.762848 0.000000 9 H 2.756999 3.059001 2.514233 0.000000 10 H 2.771741 2.514218 3.082279 1.762849 0.000000 11 H 4.280228 3.187967 2.676613 2.551891 3.095550 12 H 5.848457 4.319879 4.690932 4.146837 3.731507 13 H 4.975451 3.709051 4.519130 3.556101 2.460046 14 H 2.119088 4.146806 3.731506 4.319946 4.690989 15 H 2.117842 3.556046 2.460043 3.709198 4.519216 16 H 1.091891 2.551923 3.095551 3.187883 2.676571 11 12 13 14 15 11 H 0.000000 12 H 2.436496 0.000000 13 H 3.076020 1.849665 0.000000 14 H 6.102385 7.896712 7.034362 0.000000 15 H 4.925376 7.034368 6.591589 1.849665 0.000000 16 H 4.898235 6.102347 4.925304 2.436496 3.076020 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 -0.556957 0.193597 -0.501885 2 6 0 0.556972 -0.193610 0.501931 3 6 0 1.878178 0.446670 0.176104 4 6 0 2.992612 -0.209533 -0.148792 5 6 0 -2.992634 0.209547 0.148707 6 6 0 -1.878169 -0.446669 -0.176057 7 1 0 -0.232637 -0.110611 -1.507629 8 1 0 -0.669082 1.285641 -0.523946 9 1 0 0.232649 0.110585 1.507677 10 1 0 0.669104 -1.285653 0.523979 11 1 0 1.895328 1.538161 0.200132 12 1 0 3.917297 0.310725 -0.384297 13 1 0 3.024079 -1.296937 -0.187215 14 1 0 -3.917324 -0.310704 0.384210 15 1 0 -3.024121 1.296954 0.187022 16 1 0 -1.895298 -1.538164 -0.199973 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1249831 1.3385154 1.3190869 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5616203049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611699623 A.U. after 12 cycles Convg = 0.3915D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281813 -0.000005181 0.000066088 2 6 -0.000281898 0.000005348 -0.000066517 3 6 0.000214960 0.000062438 -0.000040525 4 6 -0.000072985 -0.000065598 0.000105822 5 6 0.000072638 0.000066110 -0.000105353 6 6 -0.000214828 -0.000063022 0.000041022 7 1 -0.000026775 0.000054352 -0.000047349 8 1 -0.000052065 0.000003536 0.000044748 9 1 0.000026846 -0.000054284 0.000047625 10 1 0.000052126 -0.000003604 -0.000044839 11 1 -0.000037563 -0.000021283 -0.000078529 12 1 0.000001361 0.000017235 0.000036567 13 1 0.000032024 -0.000016687 0.000007865 14 1 -0.000001360 -0.000017226 -0.000036627 15 1 -0.000031931 0.000016629 -0.000008028 16 1 0.000037639 0.000021237 0.000078030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281898 RMS 0.000086140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145756 RMS 0.000046153 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.18D+00 RLast= 5.09D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00354 0.00648 0.01693 0.01704 Eigenvalues --- 0.03125 0.03198 0.03198 0.03227 0.04032 Eigenvalues --- 0.04034 0.05363 0.05395 0.09148 0.09328 Eigenvalues --- 0.12838 0.12913 0.15898 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16724 0.21752 0.21944 Eigenvalues --- 0.22000 0.22047 0.27051 0.31461 0.33437 Eigenvalues --- 0.35273 0.35331 0.35425 0.35661 0.36368 Eigenvalues --- 0.36477 0.36649 0.36727 0.36806 0.37479 Eigenvalues --- 0.62902 0.694471000.000001000.000001000.00000 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=-2.84999191D-06. Quartic linear search produced a step of 0.24380. Iteration 1 RMS(Cart)= 0.00497926 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92658 -0.00005 -0.00065 -0.00024 -0.00089 2.92570 R2 2.84195 0.00015 -0.00049 0.00041 -0.00008 2.84188 R3 2.07805 -0.00004 0.00020 -0.00007 0.00013 2.07819 R4 2.07493 -0.00004 0.00008 -0.00003 0.00006 2.07499 R5 2.84195 0.00015 -0.00049 0.00041 -0.00008 2.84188 R6 2.07805 -0.00004 0.00020 -0.00007 0.00014 2.07819 R7 2.07493 -0.00004 0.00008 -0.00003 0.00006 2.07499 R8 2.51988 0.00011 -0.00007 0.00014 0.00007 2.51995 R9 2.06337 -0.00002 -0.00004 0.00004 -0.00001 2.06337 R10 2.05379 0.00002 -0.00019 0.00013 -0.00006 2.05373 R11 2.05704 0.00000 -0.00013 0.00008 -0.00005 2.05699 R12 2.51988 0.00011 -0.00007 0.00014 0.00007 2.51995 R13 2.05379 0.00002 -0.00019 0.00013 -0.00006 2.05373 R14 2.05704 0.00000 -0.00013 0.00008 -0.00005 2.05699 R15 2.06337 -0.00002 -0.00004 0.00004 -0.00001 2.06337 A1 1.96603 -0.00002 0.00080 -0.00039 0.00041 1.96644 A2 1.88759 0.00002 0.00009 0.00025 0.00034 1.88793 A3 1.91255 0.00002 0.00012 0.00017 0.00029 1.91284 A4 1.91716 -0.00002 -0.00013 -0.00034 -0.00048 1.91668 A5 1.91566 0.00000 -0.00013 0.00001 -0.00012 1.91554 A6 1.86176 0.00000 -0.00082 0.00033 -0.00049 1.86128 A7 1.96603 -0.00002 0.00080 -0.00038 0.00041 1.96644 A8 1.88759 0.00002 0.00009 0.00025 0.00034 1.88793 A9 1.91255 0.00002 0.00012 0.00017 0.00029 1.91284 A10 1.91716 -0.00002 -0.00013 -0.00034 -0.00048 1.91669 A11 1.91566 0.00000 -0.00013 0.00001 -0.00012 1.91554 A12 1.86176 0.00000 -0.00082 0.00034 -0.00049 1.86128 A13 2.18645 0.00000 0.00025 -0.00013 0.00012 2.18658 A14 2.02042 -0.00006 0.00036 -0.00032 0.00003 2.02045 A15 2.07620 0.00006 -0.00060 0.00047 -0.00013 2.07607 A16 2.12739 -0.00002 -0.00016 -0.00017 -0.00033 2.12706 A17 2.12275 0.00005 -0.00009 0.00030 0.00022 2.12297 A18 2.03304 -0.00002 0.00025 -0.00014 0.00011 2.03315 A19 2.12739 -0.00002 -0.00016 -0.00017 -0.00033 2.12706 A20 2.12275 0.00005 -0.00009 0.00030 0.00022 2.12297 A21 2.03304 -0.00002 0.00024 -0.00014 0.00011 2.03315 A22 2.18646 0.00000 0.00025 -0.00013 0.00012 2.18658 A23 2.02041 -0.00006 0.00036 -0.00032 0.00003 2.02045 A24 2.07620 0.00006 -0.00060 0.00047 -0.00013 2.07607 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -1.01940 -0.00002 0.00040 -0.00052 -0.00011 -1.01951 D3 1.00371 0.00001 -0.00046 0.00011 -0.00035 1.00336 D4 1.01942 0.00002 -0.00040 0.00049 0.00009 1.01951 D5 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D6 -1.11847 0.00003 -0.00086 0.00061 -0.00025 -1.11872 D7 -1.00368 -0.00001 0.00046 -0.00014 0.00032 -1.00336 D8 1.11850 -0.00003 0.00087 -0.00065 0.00022 1.11872 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00001 -3.14159 D10 2.04489 0.00006 0.00360 0.00618 0.00977 2.05466 D11 -1.07996 0.00004 0.00329 0.00450 0.00779 -1.07216 D12 -2.13299 0.00007 0.00415 0.00600 0.01015 -2.12285 D13 1.02535 0.00004 0.00384 0.00433 0.00817 1.03352 D14 -0.09126 0.00006 0.00299 0.00621 0.00920 -0.08206 D15 3.06708 0.00003 0.00268 0.00454 0.00722 3.07430 D16 -2.04476 -0.00006 -0.00361 -0.00620 -0.00981 -2.05458 D17 1.08007 -0.00004 -0.00331 -0.00453 -0.00784 1.07223 D18 2.13311 -0.00007 -0.00416 -0.00602 -0.01019 2.12292 D19 -1.02524 -0.00004 -0.00386 -0.00435 -0.00821 -1.03345 D20 0.09138 -0.00006 -0.00301 -0.00624 -0.00925 0.08213 D21 -3.06697 -0.00003 -0.00270 -0.00457 -0.00727 -3.07424 D22 3.13062 0.00004 0.00050 0.00192 0.00242 3.13304 D23 -0.01613 0.00002 0.00077 0.00089 0.00166 -0.01447 D24 0.00628 0.00002 0.00017 0.00021 0.00038 0.00667 D25 -3.14047 0.00000 0.00044 -0.00082 -0.00038 -3.14084 D26 -3.13064 -0.00004 -0.00050 -0.00192 -0.00242 -3.13305 D27 -0.00628 -0.00002 -0.00017 -0.00021 -0.00038 -0.00666 D28 0.01611 -0.00002 -0.00077 -0.00089 -0.00166 0.01445 D29 3.14046 0.00000 -0.00044 0.00083 0.00038 3.14084 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012897 0.001800 NO RMS Displacement 0.004978 0.001200 NO Predicted change in Energy=-3.965517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016643 0.018423 0.002745 2 6 0 0.016632 -0.018363 1.550162 3 6 0 1.416367 -0.016115 2.100003 4 6 0 1.958853 -0.991626 2.829598 5 6 0 -1.958835 0.991640 -1.276771 6 6 0 -1.416375 0.016170 -0.547103 7 1 0 0.532946 -0.856890 -0.372998 8 1 0 0.521629 0.905603 -0.356222 9 1 0 -0.532954 0.856950 1.925907 10 1 0 -0.521639 -0.905544 1.909128 11 1 0 2.020411 0.860341 1.856746 12 1 0 2.981525 -0.935509 3.193054 13 1 0 1.396897 -1.884728 3.096875 14 1 0 -2.981504 0.935515 -1.640235 15 1 0 -1.396862 1.884716 -1.544099 16 1 0 -2.020436 -0.860260 -0.303795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548212 0.000000 3 C 2.540315 1.503857 0.000000 4 C 3.593589 2.521194 1.333500 0.000000 5 C 2.521195 3.593623 4.879566 6.011980 0.000000 6 C 1.503857 2.540319 3.877195 4.879542 1.333499 7 H 1.099729 2.160613 2.757367 3.508274 3.231539 8 H 1.098036 2.177851 2.771852 3.976751 2.647171 9 H 2.160615 1.099728 2.142990 3.231562 3.508336 10 H 2.177850 1.098036 2.140884 2.647172 3.976782 11 H 2.880232 2.209353 1.091888 2.092848 5.066613 12 H 4.480744 3.511529 2.118906 1.086787 6.935445 13 H 3.897912 2.789403 2.117981 1.088514 6.217975 14 H 3.511530 4.480774 5.851175 6.935446 1.086787 15 H 2.789405 3.897965 4.980653 6.217990 1.088514 16 H 2.209352 2.880207 4.278135 5.066572 2.092848 6 7 8 9 10 6 C 0.000000 7 H 2.142988 0.000000 8 H 2.140884 1.762609 0.000000 9 H 2.757376 3.059142 2.514483 0.000000 10 H 2.771855 2.514481 3.082283 1.762610 0.000000 11 H 4.278155 3.183268 2.673130 2.554303 3.095660 12 H 5.851152 4.326482 4.694480 4.143686 3.731155 13 H 4.980611 3.720602 4.525033 3.551378 2.459741 14 H 2.118905 4.143665 3.731155 4.326539 4.694508 15 H 2.117982 3.551344 2.459740 3.720696 4.525079 16 H 1.091888 2.554321 3.095661 3.183235 2.673101 11 12 13 14 15 11 H 0.000000 12 H 2.436090 0.000000 13 H 3.076051 1.849679 0.000000 14 H 6.103579 7.900577 7.040197 0.000000 15 H 4.928778 7.040210 6.599427 1.849679 0.000000 16 H 4.894573 6.103542 4.928717 2.436089 3.076052 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 0.558286 -0.200670 -0.497258 2 6 0 -0.558295 0.200669 0.497293 3 6 0 -1.878581 -0.444489 0.177600 4 6 0 -2.995111 0.207128 -0.149474 5 6 0 2.995127 -0.207128 0.149417 6 6 0 1.878573 0.444489 -0.177574 7 1 0 0.237085 0.088626 -1.508465 8 1 0 0.670832 -1.292905 -0.503465 9 1 0 -0.237097 -0.088627 1.508501 10 1 0 -0.670840 1.292905 0.503499 11 1 0 -1.893794 -1.535783 0.210210 12 1 0 -3.919362 -0.316930 -0.378013 13 1 0 -3.029000 1.294116 -0.196077 14 1 0 3.919380 0.316932 0.377943 15 1 0 3.029035 -1.294118 0.195962 16 1 0 1.893768 1.535786 -0.210126 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1876720 1.3371107 1.3172918 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5392325742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611705359 A.U. after 12 cycles Convg = 0.2360D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302484 -0.000004583 -0.000051625 2 6 -0.000302410 0.000004746 0.000051465 3 6 0.000222904 0.000032030 0.000068392 4 6 -0.000084891 0.000003968 0.000068934 5 6 0.000084632 -0.000003521 -0.000068702 6 6 -0.000222743 -0.000032525 -0.000068341 7 1 -0.000039312 0.000038765 -0.000008148 8 1 -0.000062777 0.000002698 0.000049861 9 1 0.000039289 -0.000038774 0.000008298 10 1 0.000062771 -0.000002792 -0.000049955 11 1 -0.000044381 -0.000009206 -0.000079255 12 1 0.000033812 -0.000018434 0.000020006 13 1 0.000023220 -0.000024371 0.000000892 14 1 -0.000033791 0.000018458 -0.000019980 15 1 -0.000023192 0.000024288 -0.000000937 16 1 0.000044386 0.000009252 0.000079093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302484 RMS 0.000087165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175358 RMS 0.000044068 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.45D+00 RLast= 3.08D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00229 0.00230 0.00648 0.01704 0.01761 Eigenvalues --- 0.03137 0.03198 0.03198 0.03333 0.04028 Eigenvalues --- 0.04033 0.05393 0.05490 0.09157 0.09334 Eigenvalues --- 0.12841 0.12916 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16586 0.21861 0.21943 Eigenvalues --- 0.22000 0.22119 0.27549 0.31461 0.33333 Eigenvalues --- 0.35181 0.35331 0.35425 0.35513 0.36368 Eigenvalues --- 0.36421 0.36649 0.36711 0.36806 0.38045 Eigenvalues --- 0.62902 0.686971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60573573D-07. Quartic linear search produced a step of 0.29412. Iteration 1 RMS(Cart)= 0.00208231 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000201 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 2.92570 0.00008 -0.00026 0.00026 0.00000 2.92570 R2 2.84188 0.00018 -0.00002 0.00047 0.00045 2.84233 R3 2.07819 -0.00005 0.00004 -0.00012 -0.00008 2.07810 R4 2.07499 -0.00005 0.00002 -0.00012 -0.00011 2.07488 R5 2.84188 0.00018 -0.00002 0.00047 0.00045 2.84233 R6 2.07819 -0.00005 0.00004 -0.00012 -0.00008 2.07810 R7 2.07499 -0.00005 0.00002 -0.00012 -0.00011 2.07488 R8 2.51995 0.00007 0.00002 0.00001 0.00003 2.51998 R9 2.06337 -0.00001 0.00000 -0.00004 -0.00005 2.06332 R10 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 R11 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 R12 2.51995 0.00007 0.00002 0.00001 0.00003 2.51998 R13 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 R14 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 R15 2.06337 -0.00001 0.00000 -0.00004 -0.00005 2.06332 A1 1.96644 -0.00001 0.00012 -0.00014 -0.00001 1.96643 A2 1.88793 0.00001 0.00010 0.00006 0.00016 1.88808 A3 1.91284 0.00001 0.00008 0.00002 0.00010 1.91294 A4 1.91668 -0.00001 -0.00014 -0.00015 -0.00029 1.91639 A5 1.91554 -0.00001 -0.00004 -0.00012 -0.00015 1.91538 A6 1.86128 0.00002 -0.00014 0.00036 0.00021 1.86149 A7 1.96644 -0.00001 0.00012 -0.00013 -0.00001 1.96643 A8 1.88793 0.00001 0.00010 0.00006 0.00016 1.88808 A9 1.91284 0.00001 0.00009 0.00002 0.00010 1.91294 A10 1.91669 -0.00001 -0.00014 -0.00015 -0.00029 1.91639 A11 1.91554 -0.00001 -0.00004 -0.00012 -0.00015 1.91538 A12 1.86128 0.00002 -0.00014 0.00036 0.00021 1.86149 A13 2.18658 0.00000 0.00004 -0.00002 0.00001 2.18659 A14 2.02045 -0.00007 0.00001 -0.00038 -0.00037 2.02008 A15 2.07607 0.00007 -0.00004 0.00039 0.00035 2.07642 A16 2.12706 0.00001 -0.00010 0.00009 -0.00001 2.12705 A17 2.12297 0.00002 0.00006 0.00009 0.00015 2.12312 A18 2.03315 -0.00003 0.00003 -0.00017 -0.00014 2.03300 A19 2.12706 0.00001 -0.00010 0.00009 -0.00001 2.12705 A20 2.12297 0.00002 0.00006 0.00009 0.00015 2.12312 A21 2.03315 -0.00003 0.00003 -0.00017 -0.00014 2.03300 A22 2.18658 0.00000 0.00004 -0.00002 0.00001 2.18659 A23 2.02045 -0.00007 0.00001 -0.00038 -0.00037 2.02008 A24 2.07607 0.00007 -0.00004 0.00039 0.00035 2.07642 D1 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D2 -1.01951 -0.00002 -0.00003 -0.00022 -0.00025 -1.01976 D3 1.00336 0.00001 -0.00010 0.00025 0.00015 1.00351 D4 1.01951 0.00002 0.00003 0.00026 0.00029 1.01980 D5 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D6 -1.11872 0.00003 -0.00007 0.00049 0.00042 -1.11831 D7 -1.00336 -0.00001 0.00009 -0.00020 -0.00011 -1.00347 D8 1.11872 -0.00003 0.00007 -0.00044 -0.00038 1.11834 D9 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D10 2.05466 0.00003 0.00287 0.00095 0.00383 2.05848 D11 -1.07216 0.00004 0.00229 0.00167 0.00396 -1.06821 D12 -2.12285 0.00003 0.00298 0.00083 0.00381 -2.11903 D13 1.03352 0.00003 0.00240 0.00154 0.00395 1.03746 D14 -0.08206 0.00004 0.00271 0.00111 0.00381 -0.07825 D15 3.07430 0.00004 0.00212 0.00182 0.00395 3.07825 D16 -2.05458 -0.00003 -0.00289 -0.00096 -0.00385 -2.05843 D17 1.07223 -0.00004 -0.00231 -0.00167 -0.00397 1.06825 D18 2.12292 -0.00003 -0.00300 -0.00084 -0.00384 2.11909 D19 -1.03345 -0.00003 -0.00242 -0.00154 -0.00396 -1.03741 D20 0.08213 -0.00004 -0.00272 -0.00111 -0.00383 0.07830 D21 -3.07424 -0.00004 -0.00214 -0.00182 -0.00396 -3.07820 D22 3.13304 -0.00001 0.00071 -0.00083 -0.00012 3.13293 D23 -0.01447 0.00001 0.00049 0.00011 0.00060 -0.01387 D24 0.00667 -0.00001 0.00011 -0.00009 0.00002 0.00668 D25 -3.14084 0.00002 -0.00011 0.00084 0.00073 -3.14011 D26 -3.13305 0.00001 -0.00071 0.00083 0.00012 -3.13293 D27 -0.00666 0.00001 -0.00011 0.00009 -0.00002 -0.00668 D28 0.01445 -0.00001 -0.00049 -0.00011 -0.00059 0.01386 D29 3.14084 -0.00002 0.00011 -0.00085 -0.00073 3.14011 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.002082 0.001200 NO Predicted change in Energy=-1.540515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016848 0.019664 0.002774 2 6 0 0.016835 -0.019631 1.550121 3 6 0 1.416930 -0.017130 2.099697 4 6 0 1.959050 -0.991542 2.831064 5 6 0 -1.959026 0.991580 -1.278222 6 6 0 -1.416942 0.017187 -0.546805 7 1 0 0.533060 -0.854655 -0.374683 8 1 0 0.520459 0.907859 -0.354954 9 1 0 -0.533088 0.854678 1.927579 10 1 0 -0.520456 -0.907836 1.907848 11 1 0 2.021144 0.858578 1.854285 12 1 0 2.981913 -0.935340 3.194068 13 1 0 1.396964 -1.884102 3.099840 14 1 0 -2.981889 0.935393 -1.641230 15 1 0 -1.396909 1.884110 -1.547037 16 1 0 -2.021186 -0.858489 -0.301352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548212 0.000000 3 C 2.540504 1.504097 0.000000 4 C 3.595265 2.521433 1.333517 0.000000 5 C 2.521434 3.595288 4.881077 6.014177 0.000000 6 C 1.504097 2.540506 3.877626 4.881071 1.333517 7 H 1.099685 2.160700 2.757758 3.511267 3.230396 8 H 1.097979 2.177886 2.772107 3.978439 2.647126 9 H 2.160700 1.099685 2.142953 3.230413 3.511296 10 H 2.177885 1.097979 2.140940 2.647127 3.978481 11 H 2.878416 2.209303 1.091864 2.093059 5.066758 12 H 4.482071 3.511805 2.118945 1.086821 6.937383 13 H 3.900641 2.789737 2.118081 1.088506 6.220903 14 H 3.511805 4.482090 5.852473 6.937389 1.086821 15 H 2.789739 3.900678 4.983079 6.220900 1.088506 16 H 2.209302 2.878396 4.277098 5.066756 2.093059 6 7 8 9 10 6 C 0.000000 7 H 2.142952 0.000000 8 H 2.140940 1.762669 0.000000 9 H 2.757746 3.059232 2.514508 0.000000 10 H 2.772125 2.514492 3.082292 1.762670 0.000000 11 H 4.277102 3.180858 2.671183 2.555286 3.095612 12 H 5.852467 4.328900 4.695923 4.142873 3.731181 13 H 4.983069 3.725372 4.527572 3.549678 2.459764 14 H 2.118945 4.142859 3.731180 4.328919 4.695966 15 H 2.118081 3.549652 2.459762 3.725436 4.527622 16 H 1.091864 2.555301 3.095613 3.180804 2.671178 11 12 13 14 15 11 H 0.000000 12 H 2.436439 0.000000 13 H 3.076248 1.849620 0.000000 14 H 6.103676 7.902321 7.042843 0.000000 15 H 4.929888 7.042830 6.602924 1.849620 0.000000 16 H 4.892394 6.103677 4.929882 2.436439 3.076248 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 -0.558777 0.203704 -0.495477 2 6 0 0.558784 -0.203724 0.495492 3 6 0 1.878924 0.443609 0.178478 4 6 0 2.996279 -0.206085 -0.149674 5 6 0 -2.996286 0.206104 0.149638 6 6 0 -1.878924 -0.443609 -0.178453 7 1 0 -0.238819 -0.079485 -1.508758 8 1 0 -0.671552 1.295876 -0.494791 9 1 0 0.238819 0.079448 1.508775 10 1 0 0.671571 -1.295894 0.494791 11 1 0 1.892726 1.534802 0.214161 12 1 0 3.920210 0.319477 -0.376203 13 1 0 3.031195 -1.292871 -0.199905 14 1 0 -3.920223 -0.319445 0.376173 15 1 0 -3.031202 1.292893 0.199811 16 1 0 -1.892726 -1.534804 -0.214076 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2094533 1.3363964 1.3164321 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5189006103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611707435 A.U. after 12 cycles Convg = 0.2358D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132600 -0.000004501 -0.000047821 2 6 -0.000132615 0.000004623 0.000047736 3 6 0.000095168 -0.000013765 0.000000406 4 6 -0.000036266 0.000018169 0.000022491 5 6 0.000036144 -0.000017971 -0.000022248 6 6 -0.000095167 0.000013468 -0.000000345 7 1 -0.000003698 0.000019553 -0.000006687 8 1 -0.000028344 0.000013704 0.000032050 9 1 0.000003834 -0.000019497 0.000006817 10 1 0.000028288 -0.000013709 -0.000032136 11 1 -0.000017087 0.000001746 -0.000036065 12 1 0.000011490 -0.000006023 0.000021754 13 1 0.000001649 -0.000011488 0.000008491 14 1 -0.000011498 0.000006025 -0.000021760 15 1 -0.000001605 0.000011450 -0.000008558 16 1 0.000017108 -0.000001783 0.000035875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132615 RMS 0.000038820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063721 RMS 0.000019719 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.35D+00 RLast= 1.36D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00230 0.00648 0.01704 0.01793 Eigenvalues --- 0.03145 0.03198 0.03198 0.03416 0.04029 Eigenvalues --- 0.04035 0.04965 0.05393 0.09204 0.09335 Eigenvalues --- 0.12841 0.12954 0.14703 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16094 0.21686 0.21944 Eigenvalues --- 0.22000 0.22063 0.27292 0.30115 0.31461 Eigenvalues --- 0.35062 0.35331 0.35425 0.35428 0.36368 Eigenvalues --- 0.36420 0.36649 0.36706 0.36806 0.37934 Eigenvalues --- 0.62902 0.679761000.000001000.000001000.00000 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=-1.04859350D-07. Quartic linear search produced a step of 0.30114. Iteration 1 RMS(Cart)= 0.00071136 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92570 0.00003 0.00000 0.00008 0.00008 2.92578 R2 2.84233 0.00006 0.00014 0.00013 0.00027 2.84260 R3 2.07810 -0.00001 -0.00002 -0.00003 -0.00006 2.07805 R4 2.07488 -0.00002 -0.00003 -0.00003 -0.00006 2.07482 R5 2.84233 0.00006 0.00014 0.00013 0.00027 2.84260 R6 2.07810 -0.00001 -0.00002 -0.00003 -0.00006 2.07805 R7 2.07488 -0.00001 -0.00003 -0.00003 -0.00006 2.07482 R8 2.51998 0.00002 0.00001 0.00000 0.00001 2.52000 R9 2.06332 0.00000 -0.00001 0.00001 -0.00001 2.06332 R10 2.05379 0.00002 0.00002 0.00004 0.00005 2.05385 R11 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R12 2.51998 0.00002 0.00001 0.00000 0.00001 2.52000 R13 2.05379 0.00002 0.00002 0.00004 0.00005 2.05385 R14 2.05698 0.00001 0.00000 0.00002 0.00002 2.05700 R15 2.06332 0.00000 -0.00001 0.00001 -0.00001 2.06332 A1 1.96643 -0.00002 0.00000 -0.00017 -0.00017 1.96626 A2 1.88808 0.00000 0.00005 -0.00003 0.00002 1.88810 A3 1.91294 0.00001 0.00003 -0.00001 0.00002 1.91296 A4 1.91639 0.00001 -0.00009 0.00010 0.00001 1.91640 A5 1.91538 0.00000 -0.00005 -0.00002 -0.00006 1.91532 A6 1.86149 0.00001 0.00006 0.00015 0.00021 1.86170 A7 1.96643 -0.00002 0.00000 -0.00017 -0.00017 1.96626 A8 1.88808 0.00000 0.00005 -0.00003 0.00002 1.88810 A9 1.91294 0.00001 0.00003 -0.00001 0.00002 1.91296 A10 1.91639 0.00001 -0.00009 0.00010 0.00001 1.91640 A11 1.91538 0.00000 -0.00005 -0.00002 -0.00006 1.91532 A12 1.86149 0.00001 0.00006 0.00015 0.00021 1.86170 A13 2.18659 0.00000 0.00000 -0.00003 -0.00002 2.18656 A14 2.02008 -0.00003 -0.00011 -0.00013 -0.00024 2.01984 A15 2.07642 0.00003 0.00011 0.00016 0.00027 2.07669 A16 2.12705 0.00001 0.00000 0.00008 0.00008 2.12713 A17 2.12312 0.00000 0.00005 -0.00001 0.00004 2.12316 A18 2.03300 -0.00002 -0.00004 -0.00008 -0.00012 2.03288 A19 2.12705 0.00001 0.00000 0.00008 0.00008 2.12713 A20 2.12312 0.00000 0.00005 -0.00001 0.00004 2.12316 A21 2.03300 -0.00002 -0.00004 -0.00008 -0.00012 2.03288 A22 2.18659 0.00000 0.00000 -0.00003 -0.00002 2.18656 A23 2.02008 -0.00003 -0.00011 -0.00013 -0.00024 2.01984 A24 2.07642 0.00003 0.00011 0.00016 0.00027 2.07669 D1 -3.14158 0.00000 0.00001 -0.00007 -0.00007 3.14154 D2 -1.01976 0.00000 -0.00008 -0.00008 -0.00015 -1.01992 D3 1.00351 0.00001 0.00004 0.00007 0.00012 1.00363 D4 1.01980 0.00000 0.00009 -0.00007 0.00002 1.01982 D5 -3.14158 0.00000 0.00001 -0.00007 -0.00007 3.14154 D6 -1.11831 0.00001 0.00013 0.00008 0.00021 -1.11810 D7 -1.00347 -0.00001 -0.00003 -0.00022 -0.00025 -1.00372 D8 1.11834 -0.00001 -0.00011 -0.00023 -0.00034 1.11800 D9 -3.14157 0.00000 0.00001 -0.00007 -0.00007 3.14154 D10 2.05848 0.00003 0.00115 0.00028 0.00143 2.05991 D11 -1.06821 0.00002 0.00119 -0.00035 0.00085 -1.06736 D12 -2.11903 0.00002 0.00115 0.00020 0.00134 -2.11769 D13 1.03746 0.00001 0.00119 -0.00043 0.00076 1.03823 D14 -0.07825 0.00004 0.00115 0.00042 0.00157 -0.07668 D15 3.07825 0.00003 0.00119 -0.00020 0.00099 3.07923 D16 -2.05843 -0.00003 -0.00116 -0.00027 -0.00143 -2.05986 D17 1.06825 -0.00002 -0.00120 0.00034 -0.00085 1.06740 D18 2.11909 -0.00002 -0.00116 -0.00019 -0.00135 2.11774 D19 -1.03741 -0.00001 -0.00119 0.00042 -0.00077 -1.03818 D20 0.07830 -0.00004 -0.00115 -0.00042 -0.00157 0.07673 D21 -3.07820 -0.00003 -0.00119 0.00020 -0.00099 -3.07919 D22 3.13293 0.00001 -0.00003 0.00054 0.00051 3.13344 D23 -0.01387 0.00000 0.00018 0.00003 0.00021 -0.01366 D24 0.00668 0.00000 0.00001 -0.00009 -0.00008 0.00660 D25 -3.14011 -0.00001 0.00022 -0.00060 -0.00038 -3.14049 D26 -3.13293 -0.00001 0.00004 -0.00055 -0.00051 -3.13344 D27 -0.00668 0.00000 -0.00001 0.00009 0.00008 -0.00660 D28 0.01386 0.00000 -0.00018 -0.00003 -0.00021 0.01365 D29 3.14011 0.00001 -0.00022 0.00061 0.00039 3.14049 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001999 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-3.950320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016893 0.020117 0.002765 2 6 0 0.016904 -0.020014 1.550129 3 6 0 1.417263 -0.017579 2.099421 4 6 0 1.959185 -0.991626 2.831432 5 6 0 -1.959202 0.991609 -1.278587 6 6 0 -1.417250 0.017613 -0.546530 7 1 0 0.533092 -0.853890 -0.375215 8 1 0 0.520004 0.908697 -0.354520 9 1 0 -0.533037 0.854020 1.928110 10 1 0 -0.520035 -0.908568 1.907415 11 1 0 2.021342 0.858077 1.853508 12 1 0 2.982019 -0.935391 3.194600 13 1 0 1.396914 -1.883873 3.100897 14 1 0 -2.982032 0.935322 -1.641759 15 1 0 -1.396961 1.883865 -1.548086 16 1 0 -2.021300 -0.858054 -0.300585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548254 0.000000 3 C 2.540510 1.504238 0.000000 4 C 3.595812 2.521551 1.333524 0.000000 5 C 2.521551 3.595832 4.881589 6.014917 0.000000 6 C 1.504238 2.540511 3.877726 4.881547 1.333524 7 H 1.099655 2.160729 2.757716 3.512164 3.230089 8 H 1.097945 2.177912 2.772163 3.979040 2.647118 9 H 2.160730 1.099655 2.143059 3.230104 3.512233 10 H 2.177912 1.097945 2.140993 2.647119 3.979004 11 H 2.877816 2.209265 1.091860 2.093226 5.066811 12 H 4.482664 3.511995 2.119023 1.086850 6.938183 13 H 3.901596 2.789853 2.118118 1.088515 6.221880 14 H 3.511995 4.482681 5.853054 6.938169 1.086850 15 H 2.789853 3.901629 4.983939 6.221924 1.088515 16 H 2.209265 2.877799 4.276697 5.066718 2.093226 6 7 8 9 10 6 C 0.000000 7 H 2.143059 0.000000 8 H 2.140993 1.762757 0.000000 9 H 2.757763 3.059232 2.514415 0.000000 10 H 2.772120 2.514452 3.082285 1.762757 0.000000 11 H 4.276737 3.180083 2.670574 2.555471 3.095567 12 H 5.853020 4.329834 4.696640 4.142657 3.731213 13 H 4.983863 3.726984 4.528502 3.549113 2.459739 14 H 2.119023 4.142645 3.731212 4.329913 4.696593 15 H 2.118118 3.549089 2.459737 3.727048 4.528484 16 H 1.091860 2.555486 3.095568 3.180126 2.670507 11 12 13 14 15 11 H 0.000000 12 H 2.436791 0.000000 13 H 3.076391 1.849583 0.000000 14 H 6.103819 7.903153 7.043849 0.000000 15 H 4.930302 7.043915 6.604138 1.849583 0.000000 16 H 4.891643 6.103728 4.930169 2.436791 3.076391 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 0.558925 -0.204773 -0.494904 2 6 0 -0.558929 0.204723 0.494947 3 6 0 -1.879033 -0.443346 0.178618 4 6 0 -2.996663 0.205764 -0.149777 5 6 0 2.996683 -0.205717 0.149734 6 6 0 1.879014 0.443349 -0.178618 7 1 0 0.239316 0.076404 -1.508822 8 1 0 0.671822 -1.296894 -0.491816 9 1 0 -0.239342 -0.076500 1.508860 10 1 0 -0.671791 1.296848 0.491895 11 1 0 -1.892343 -1.534495 0.215696 12 1 0 -3.920657 -0.320169 -0.375325 13 1 0 -3.031926 1.292504 -0.200966 14 1 0 3.920665 0.320254 0.375247 15 1 0 3.031993 -1.292454 0.200919 16 1 0 1.892278 1.534499 -0.215693 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2164637 1.3361570 1.3161393 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5104218512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611707984 A.U. after 12 cycles Convg = 0.3676D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008088 0.000012237 -0.000006345 2 6 -0.000007905 -0.000012192 0.000006393 3 6 -0.000002231 0.000002011 0.000014978 4 6 -0.000019067 0.000028910 0.000033045 5 6 0.000018955 -0.000028767 -0.000032922 6 6 0.000002253 -0.000001520 -0.000015065 7 1 0.000005007 0.000013046 -0.000019021 8 1 -0.000007252 0.000017394 0.000021007 9 1 -0.000005438 -0.000013382 0.000019071 10 1 0.000007454 -0.000017636 -0.000021117 11 1 0.000008667 -0.000013537 -0.000030987 12 1 -0.000001130 -0.000001852 0.000002422 13 1 0.000000081 -0.000006351 -0.000004943 14 1 0.000001156 0.000001838 -0.000002442 15 1 -0.000000114 0.000006341 0.000004983 16 1 -0.000008524 0.000013459 0.000030943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033045 RMS 0.000015039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023976 RMS 0.000009722 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.39D+00 RLast= 4.36D-03 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00221 0.00230 0.00648 0.01705 0.01887 Eigenvalues --- 0.03134 0.03198 0.03198 0.03584 0.04030 Eigenvalues --- 0.04057 0.04815 0.05393 0.09177 0.09333 Eigenvalues --- 0.12839 0.12968 0.14220 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16137 0.21645 0.21944 Eigenvalues --- 0.22000 0.22086 0.27402 0.30572 0.31461 Eigenvalues --- 0.35114 0.35331 0.35425 0.35466 0.36368 Eigenvalues --- 0.36441 0.36649 0.36731 0.36806 0.37733 Eigenvalues --- 0.62902 0.687801000.000001000.000001000.00000 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=-2.51790598D-07. Quartic linear search produced a step of 0.21653. Iteration 1 RMS(Cart)= 0.00150876 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92578 0.00001 0.00002 -0.00014 -0.00012 2.92565 R2 2.84260 0.00000 0.00006 -0.00005 0.00001 2.84261 R3 2.07805 0.00000 -0.00001 0.00003 0.00002 2.07807 R4 2.07482 0.00000 -0.00001 0.00003 0.00001 2.07483 R5 2.84260 0.00000 0.00006 -0.00005 0.00001 2.84261 R6 2.07805 0.00000 -0.00001 0.00003 0.00002 2.07807 R7 2.07482 0.00000 -0.00001 0.00003 0.00001 2.07483 R8 2.52000 -0.00001 0.00000 -0.00002 -0.00002 2.51998 R9 2.06332 0.00000 0.00000 0.00001 0.00001 2.06333 R10 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R11 2.05700 0.00000 0.00000 0.00000 0.00001 2.05700 R12 2.52000 -0.00001 0.00000 -0.00002 -0.00002 2.51998 R13 2.05385 0.00000 0.00001 -0.00001 0.00000 2.05385 R14 2.05700 0.00000 0.00000 0.00000 0.00001 2.05700 R15 2.06332 0.00000 0.00000 0.00001 0.00001 2.06333 A1 1.96626 0.00000 -0.00004 0.00012 0.00008 1.96634 A2 1.88810 0.00000 0.00000 0.00007 0.00007 1.88818 A3 1.91296 0.00000 0.00000 0.00006 0.00006 1.91302 A4 1.91640 0.00000 0.00000 -0.00015 -0.00015 1.91625 A5 1.91532 0.00000 -0.00001 0.00000 -0.00001 1.91531 A6 1.86170 0.00000 0.00005 -0.00011 -0.00006 1.86164 A7 1.96626 0.00000 -0.00004 0.00012 0.00008 1.96634 A8 1.88810 0.00000 0.00000 0.00007 0.00007 1.88818 A9 1.91296 0.00000 0.00000 0.00006 0.00006 1.91302 A10 1.91640 0.00000 0.00000 -0.00015 -0.00015 1.91625 A11 1.91532 0.00000 -0.00001 0.00000 -0.00001 1.91531 A12 1.86170 0.00000 0.00005 -0.00011 -0.00007 1.86164 A13 2.18656 0.00000 -0.00001 0.00001 0.00000 2.18657 A14 2.01984 0.00000 -0.00005 0.00002 -0.00004 2.01981 A15 2.07669 0.00000 0.00006 -0.00003 0.00003 2.07672 A16 2.12713 0.00000 0.00002 -0.00002 0.00000 2.12713 A17 2.12316 0.00000 0.00001 0.00000 0.00001 2.12317 A18 2.03288 0.00000 -0.00003 0.00002 -0.00001 2.03287 A19 2.12713 0.00000 0.00002 -0.00002 0.00000 2.12713 A20 2.12316 0.00000 0.00001 0.00000 0.00001 2.12317 A21 2.03288 0.00000 -0.00003 0.00002 -0.00001 2.03287 A22 2.18656 0.00000 -0.00001 0.00001 0.00000 2.18657 A23 2.01984 0.00000 -0.00005 0.00002 -0.00004 2.01980 A24 2.07669 0.00000 0.00006 -0.00003 0.00003 2.07672 D1 3.14154 0.00000 -0.00001 0.00047 0.00045 -3.14119 D2 -1.01992 0.00000 -0.00003 0.00040 0.00037 -1.01955 D3 1.00363 0.00000 0.00003 0.00034 0.00036 1.00399 D4 1.01982 0.00000 0.00000 0.00053 0.00053 1.02035 D5 3.14154 0.00000 -0.00001 0.00046 0.00045 -3.14119 D6 -1.11810 0.00000 0.00004 0.00040 0.00044 -1.11765 D7 -1.00372 0.00000 -0.00005 0.00059 0.00053 -1.00319 D8 1.11800 0.00000 -0.00007 0.00053 0.00045 1.11845 D9 3.14154 0.00000 -0.00001 0.00046 0.00045 -3.14119 D10 2.05991 0.00002 0.00031 0.00234 0.00265 2.06256 D11 -1.06736 0.00002 0.00018 0.00285 0.00304 -1.06432 D12 -2.11769 0.00002 0.00029 0.00241 0.00270 -2.11499 D13 1.03823 0.00002 0.00017 0.00292 0.00308 1.04131 D14 -0.07668 0.00002 0.00034 0.00219 0.00253 -0.07415 D15 3.07923 0.00002 0.00021 0.00270 0.00291 3.08215 D16 -2.05986 -0.00002 -0.00031 -0.00236 -0.00267 -2.06254 D17 1.06740 -0.00002 -0.00018 -0.00287 -0.00305 1.06435 D18 2.11774 -0.00002 -0.00029 -0.00242 -0.00272 2.11502 D19 -1.03818 -0.00002 -0.00017 -0.00293 -0.00310 -1.04128 D20 0.07673 -0.00002 -0.00034 -0.00220 -0.00255 0.07418 D21 -3.07919 -0.00002 -0.00021 -0.00271 -0.00293 -3.08212 D22 3.13344 -0.00001 0.00011 -0.00032 -0.00021 3.13322 D23 -0.01366 0.00000 0.00005 0.00014 0.00019 -0.01347 D24 0.00660 0.00000 -0.00002 0.00020 0.00018 0.00678 D25 -3.14049 0.00001 -0.00008 0.00067 0.00058 -3.13991 D26 -3.13344 0.00001 -0.00011 0.00032 0.00021 -3.13323 D27 -0.00660 0.00000 0.00002 -0.00020 -0.00018 -0.00678 D28 0.01365 0.00000 -0.00005 -0.00015 -0.00019 0.01346 D29 3.14049 -0.00001 0.00008 -0.00067 -0.00059 3.13991 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003889 0.001800 NO RMS Displacement 0.001509 0.001200 NO Predicted change in Energy=-6.345061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017154 0.020788 0.002816 2 6 0 0.017016 -0.021167 1.550059 3 6 0 1.417452 -0.018165 2.099166 4 6 0 1.959371 -0.991313 2.832357 5 6 0 -1.959125 0.991688 -1.279494 6 6 0 -1.417597 0.018343 -0.546275 7 1 0 0.533037 -0.852565 -0.376410 8 1 0 0.519344 0.909964 -0.353604 9 1 0 -0.533528 0.851963 1.929285 10 1 0 -0.519131 -0.910560 1.906465 11 1 0 2.021682 0.856961 1.851716 12 1 0 2.982323 -0.934799 3.195154 13 1 0 1.397110 -1.883243 3.102905 14 1 0 -2.982103 0.935579 -1.642281 15 1 0 -1.396503 1.883380 -1.550076 16 1 0 -2.022183 -0.856527 -0.298789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548189 0.000000 3 C 2.540531 1.504243 0.000000 4 C 3.596847 2.521550 1.333515 0.000000 5 C 2.521550 3.596857 4.882256 6.016164 0.000000 6 C 1.504243 2.540530 3.877783 4.882466 1.333515 7 H 1.099667 2.160736 2.758059 3.514237 3.229195 8 H 1.097952 2.177905 2.772022 3.979809 2.647028 9 H 2.160736 1.099667 2.142967 3.229203 3.513988 10 H 2.177905 1.097952 2.140994 2.647030 3.980259 11 H 2.876538 2.209251 1.091866 2.093241 5.066503 12 H 4.483418 3.511995 2.119016 1.086852 6.939146 13 H 3.903336 2.789860 2.118118 1.088519 6.223742 14 H 3.511995 4.483427 5.853558 6.939270 1.086852 15 H 2.789861 3.903354 4.985096 6.223461 1.088519 16 H 2.209250 2.876525 4.275994 5.067051 2.093241 6 7 8 9 10 6 C 0.000000 7 H 2.142967 0.000000 8 H 2.140993 1.762730 0.000000 9 H 2.757698 3.059282 2.514654 0.000000 10 H 2.772370 2.514346 3.082312 1.762729 0.000000 11 H 4.275779 3.178535 2.668945 2.556393 3.095620 12 H 5.853723 4.331494 4.697138 4.141999 3.731151 13 H 4.985492 3.730222 4.529894 3.547690 2.459586 14 H 2.119016 4.141992 3.731149 4.331119 4.697665 15 H 2.118118 3.547677 2.459584 3.730214 4.530293 16 H 1.091866 2.556401 3.095618 3.177946 2.669312 11 12 13 14 15 11 H 0.000000 12 H 2.436814 0.000000 13 H 3.076408 1.849583 0.000000 14 H 6.103447 7.904017 7.045570 0.000000 15 H 4.930488 7.045102 6.606206 1.849583 0.000000 16 H 4.890149 6.104002 4.931250 2.436815 3.076408 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 0.559275 0.206705 0.493661 2 6 0 -0.559294 -0.207116 -0.493479 3 6 0 -1.879085 0.442693 -0.179397 4 6 0 -2.997382 -0.204794 0.149901 5 6 0 2.997301 0.205193 -0.149953 6 6 0 1.879198 -0.442676 0.179248 7 1 0 0.240577 -0.070127 1.509075 8 1 0 0.672112 1.298815 0.485849 9 1 0 -0.240416 0.069341 -1.508938 10 1 0 -0.672410 -1.299195 -0.485363 11 1 0 -1.891418 1.533782 -0.218686 12 1 0 -3.921051 0.322377 0.373896 13 1 0 -3.033462 -1.291379 0.203791 14 1 0 3.921081 -0.321677 -0.374197 15 1 0 3.033105 1.291804 -0.203510 16 1 0 1.891806 -1.533774 0.218196 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2326360 1.3357939 1.3156660 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5042871593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611708928 A.U. after 13 cycles Convg = 0.2112D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013003 -0.000004659 -0.000029130 2 6 -0.000014015 0.000005261 0.000029465 3 6 0.000006981 -0.000020781 -0.000029805 4 6 -0.000005663 0.000010751 0.000018897 5 6 0.000005976 -0.000011017 -0.000018748 6 6 -0.000006991 0.000016839 0.000029169 7 1 0.000014037 0.000009327 -0.000008358 8 1 -0.000009691 0.000013904 0.000018174 9 1 -0.000011024 -0.000007275 0.000008598 10 1 0.000008002 -0.000012428 -0.000018033 11 1 -0.000001377 -0.000003088 -0.000005039 12 1 -0.000005299 0.000003531 0.000010871 13 1 -0.000002136 0.000001243 0.000002926 14 1 0.000005183 -0.000003370 -0.000010472 15 1 0.000002329 -0.000001343 -0.000003163 16 1 0.000000684 0.000003105 0.000004650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029805 RMS 0.000012803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023325 RMS 0.000007544 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.49D+00 RLast= 9.96D-03 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00222 0.00233 0.00648 0.01705 0.01891 Eigenvalues --- 0.03129 0.03198 0.03198 0.03613 0.04030 Eigenvalues --- 0.04084 0.04813 0.05393 0.09228 0.09334 Eigenvalues --- 0.12840 0.13010 0.14199 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16118 0.21651 0.21945 Eigenvalues --- 0.22000 0.22107 0.27336 0.30726 0.31462 Eigenvalues --- 0.35095 0.35331 0.35425 0.35461 0.36368 Eigenvalues --- 0.36431 0.36649 0.36721 0.36806 0.37492 Eigenvalues --- 0.62902 0.688191000.000001000.000001000.00000 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=-1.26815327D-07. Quartic linear search produced a step of 0.18549. Iteration 1 RMS(Cart)= 0.00127867 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92565 0.00001 -0.00002 -0.00001 -0.00003 2.92562 R2 2.84261 0.00000 0.00000 0.00000 0.00001 2.84261 R3 2.07807 0.00000 0.00000 0.00002 0.00002 2.07809 R4 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R5 2.84261 0.00000 0.00000 0.00000 0.00000 2.84261 R6 2.07807 0.00000 0.00000 0.00002 0.00002 2.07809 R7 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R8 2.51998 0.00000 0.00000 0.00000 0.00000 2.51998 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51998 0.00000 0.00000 0.00000 0.00000 2.51997 R13 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 A1 1.96634 -0.00001 0.00002 0.00000 0.00001 1.96635 A2 1.88818 0.00000 0.00001 0.00000 0.00002 1.88819 A3 1.91302 0.00000 0.00001 -0.00002 -0.00001 1.91301 A4 1.91625 0.00001 -0.00003 0.00005 0.00002 1.91628 A5 1.91531 0.00000 0.00000 -0.00004 -0.00005 1.91526 A6 1.86164 0.00000 -0.00001 0.00002 0.00001 1.86165 A7 1.96634 -0.00001 0.00002 -0.00001 0.00000 1.96634 A8 1.88818 0.00000 0.00001 0.00001 0.00003 1.88820 A9 1.91302 0.00000 0.00001 -0.00002 -0.00001 1.91301 A10 1.91625 0.00001 -0.00003 0.00005 0.00003 1.91628 A11 1.91531 0.00000 0.00000 -0.00006 -0.00006 1.91525 A12 1.86164 0.00000 -0.00001 0.00003 0.00002 1.86166 A13 2.18657 0.00000 0.00000 0.00003 0.00003 2.18660 A14 2.01981 0.00000 -0.00001 -0.00002 -0.00003 2.01978 A15 2.07672 0.00000 0.00001 0.00000 0.00001 2.07673 A16 2.12713 0.00000 0.00000 0.00002 0.00002 2.12715 A17 2.12317 0.00000 0.00000 -0.00001 -0.00001 2.12316 A18 2.03287 0.00000 0.00000 -0.00001 -0.00001 2.03287 A19 2.12713 0.00000 0.00000 0.00002 0.00002 2.12715 A20 2.12317 0.00000 0.00000 -0.00001 -0.00001 2.12316 A21 2.03287 0.00000 0.00000 -0.00001 -0.00001 2.03287 A22 2.18657 0.00000 0.00000 0.00002 0.00002 2.18659 A23 2.01980 0.00000 -0.00001 -0.00001 -0.00002 2.01978 A24 2.07672 0.00000 0.00001 0.00000 0.00001 2.07673 D1 -3.14119 0.00000 0.00008 -0.00143 -0.00134 3.14065 D2 -1.01955 0.00000 0.00007 -0.00136 -0.00129 -1.02084 D3 1.00399 0.00000 0.00007 -0.00133 -0.00126 1.00273 D4 1.02035 0.00000 0.00010 -0.00149 -0.00139 1.01896 D5 -3.14119 0.00000 0.00008 -0.00142 -0.00134 3.14066 D6 -1.11765 0.00000 0.00008 -0.00139 -0.00130 -1.11896 D7 -1.00319 0.00000 0.00010 -0.00150 -0.00140 -1.00459 D8 1.11845 0.00000 0.00008 -0.00144 -0.00135 1.11710 D9 -3.14119 0.00000 0.00008 -0.00140 -0.00132 3.14067 D10 2.06256 0.00002 0.00049 0.00133 0.00183 2.06439 D11 -1.06432 0.00001 0.00056 0.00061 0.00117 -1.06315 D12 -2.11499 0.00002 0.00050 0.00137 0.00187 -2.11312 D13 1.04131 0.00001 0.00057 0.00064 0.00121 1.04252 D14 -0.07415 0.00002 0.00047 0.00140 0.00187 -0.07229 D15 3.08215 0.00001 0.00054 0.00067 0.00121 3.08335 D16 -2.06254 -0.00002 -0.00050 -0.00130 -0.00180 -2.06433 D17 1.06435 -0.00001 -0.00057 -0.00056 -0.00113 1.06322 D18 2.11502 -0.00002 -0.00050 -0.00135 -0.00185 2.11317 D19 -1.04128 -0.00001 -0.00057 -0.00061 -0.00118 -1.04246 D20 0.07418 -0.00002 -0.00047 -0.00138 -0.00186 0.07233 D21 -3.08212 -0.00001 -0.00054 -0.00065 -0.00119 -3.08331 D22 3.13322 0.00001 -0.00004 0.00059 0.00055 3.13377 D23 -0.01347 0.00000 0.00004 0.00030 0.00033 -0.01313 D24 0.00678 0.00000 0.00003 -0.00017 -0.00014 0.00664 D25 -3.13991 -0.00001 0.00011 -0.00046 -0.00035 -3.14026 D26 -3.13323 -0.00001 0.00004 -0.00057 -0.00053 -3.13376 D27 -0.00678 0.00000 -0.00003 0.00018 0.00015 -0.00663 D28 0.01346 0.00000 -0.00004 -0.00028 -0.00032 0.01314 D29 3.13991 0.00001 -0.00011 0.00047 0.00036 3.14027 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003871 0.001800 NO RMS Displacement 0.001278 0.001200 NO Predicted change in Energy=-2.593286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017128 0.022034 0.002867 2 6 0 0.017433 -0.020987 1.550056 3 6 0 1.418016 -0.018933 2.098796 4 6 0 1.959119 -0.991909 2.832815 5 6 0 -1.959658 0.991130 -1.279990 6 6 0 -1.417691 0.018673 -0.545923 7 1 0 0.533832 -0.850517 -0.377123 8 1 0 0.518409 0.911997 -0.353030 9 1 0 -0.532699 0.852084 1.930052 10 1 0 -0.518913 -0.910450 1.905983 11 1 0 2.022878 0.855614 1.850844 12 1 0 2.982065 -0.935887 3.195705 13 1 0 1.396093 -1.883115 3.104149 14 1 0 -2.982544 0.934166 -1.642905 15 1 0 -1.397436 1.882841 -1.551337 16 1 0 -2.021764 -0.856418 -0.297964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548173 0.000000 3 C 2.540519 1.504245 0.000000 4 C 3.597533 2.521568 1.333513 0.000000 5 C 2.521566 3.597559 4.883146 6.017012 0.000000 6 C 1.504246 2.540528 3.877781 4.882621 1.333513 7 H 1.099679 2.160742 2.757443 3.514988 3.228672 8 H 1.097951 2.177882 2.772612 3.981220 2.646948 9 H 2.160750 1.099679 2.142997 3.228691 3.515668 10 H 2.177881 1.097951 2.140952 2.646941 3.980224 11 H 2.876022 2.209233 1.091866 2.093244 5.067651 12 H 4.484082 3.512015 2.119024 1.086852 6.940164 13 H 3.904451 2.789880 2.118110 1.088517 6.224390 14 H 3.512013 4.484103 5.854370 6.939875 1.086852 15 H 2.789874 3.904491 4.986681 6.225065 1.088517 16 H 2.209240 2.876013 4.275269 5.066317 2.093243 6 7 8 9 10 6 C 0.000000 7 H 2.142994 0.000000 8 H 2.140962 1.762746 0.000000 9 H 2.758303 3.059313 2.514137 0.000000 10 H 2.771807 2.514844 3.082287 1.762752 0.000000 11 H 4.275801 3.176788 2.669020 2.556807 3.095598 12 H 5.853958 4.332002 4.698702 4.141532 3.731070 13 H 4.985699 3.732159 4.531563 3.546837 2.459456 14 H 2.119024 4.141520 3.731077 4.332955 4.697519 15 H 2.118109 3.546803 2.459458 3.732331 4.530710 16 H 1.091866 2.556828 3.095610 3.178104 2.668120 11 12 13 14 15 11 H 0.000000 12 H 2.436836 0.000000 13 H 3.076405 1.849576 0.000000 14 H 6.104646 7.904797 7.045853 0.000000 15 H 4.932401 7.046961 6.607554 1.849577 0.000000 16 H 4.889536 6.103306 4.930540 2.436833 3.076404 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 0.559549 -0.208596 -0.492526 2 6 0 -0.559517 0.207641 0.493008 3 6 0 -1.879348 -0.442292 0.179342 4 6 0 -2.997686 0.205028 -0.150133 5 6 0 2.997896 -0.204103 0.149919 6 6 0 1.879076 0.442336 -0.179648 7 1 0 0.241037 0.065005 -1.508885 8 1 0 0.672930 -1.300621 -0.481360 9 1 0 -0.241432 -0.066833 1.509266 10 1 0 -0.672254 1.299738 0.482539 11 1 0 -1.891821 -1.533339 0.219755 12 1 0 -3.921508 -0.322219 -0.373314 13 1 0 -3.033699 1.291575 -0.204800 14 1 0 3.921460 0.323842 0.372518 15 1 0 3.034581 -1.290593 0.205255 16 1 0 1.890883 1.533364 -0.220748 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2437534 1.3355394 1.3153396 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4995158468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611709376 A.U. after 13 cycles Convg = 0.1940D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003107 0.000007692 -0.000011070 2 6 -0.000000680 -0.000010203 0.000009878 3 6 -0.000006848 0.000012051 0.000007340 4 6 -0.000009043 0.000010550 0.000019959 5 6 0.000007911 -0.000009421 -0.000019882 6 6 0.000007292 -0.000001763 -0.000005088 7 1 0.000001449 0.000007666 -0.000008660 8 1 -0.000001343 0.000008217 0.000013004 9 1 -0.000008424 -0.000012886 0.000008185 10 1 0.000004469 -0.000011535 -0.000013619 11 1 0.000005691 -0.000007774 -0.000013113 12 1 -0.000002626 0.000001393 0.000002568 13 1 -0.000000664 -0.000002900 -0.000002028 14 1 0.000002918 -0.000001938 -0.000003980 15 1 0.000000127 0.000003239 0.000002624 16 1 -0.000003337 0.000007613 0.000013882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019959 RMS 0.000008511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014258 RMS 0.000005395 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Trust test= 1.73D+00 RLast= 6.77D-03 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00214 0.00253 0.00649 0.01705 0.01896 Eigenvalues --- 0.03127 0.03198 0.03200 0.03680 0.04031 Eigenvalues --- 0.04102 0.04857 0.05397 0.09118 0.09336 Eigenvalues --- 0.12841 0.13030 0.14330 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16078 0.21490 0.21950 Eigenvalues --- 0.22005 0.22117 0.27311 0.30841 0.31464 Eigenvalues --- 0.35134 0.35331 0.35425 0.35453 0.36368 Eigenvalues --- 0.36416 0.36649 0.36705 0.36806 0.37398 Eigenvalues --- 0.62903 0.685131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.52448069D-07. Quartic linear search produced a step of 0.12001. Iteration 1 RMS(Cart)= 0.00271957 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92562 0.00001 0.00000 -0.00009 -0.00009 2.92553 R2 2.84261 0.00000 0.00000 -0.00001 -0.00001 2.84261 R3 2.07809 0.00000 0.00000 0.00002 0.00003 2.07812 R4 2.07483 0.00000 0.00000 0.00001 0.00001 2.07483 R5 2.84261 0.00000 0.00000 0.00000 0.00000 2.84262 R6 2.07809 0.00000 0.00000 0.00002 0.00002 2.07812 R7 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R8 2.51998 0.00000 0.00000 -0.00001 -0.00001 2.51997 R9 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R10 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R13 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.06333 0.00000 0.00000 0.00001 0.00001 2.06333 A1 1.96635 0.00000 0.00000 0.00005 0.00005 1.96640 A2 1.88819 0.00000 0.00000 0.00005 0.00006 1.88825 A3 1.91301 0.00000 0.00000 0.00003 0.00003 1.91304 A4 1.91628 0.00000 0.00000 -0.00007 -0.00006 1.91621 A5 1.91526 0.00000 -0.00001 -0.00004 -0.00005 1.91521 A6 1.86165 0.00000 0.00000 -0.00003 -0.00003 1.86162 A7 1.96634 0.00000 0.00000 0.00008 0.00008 1.96642 A8 1.88820 0.00000 0.00000 0.00002 0.00002 1.88822 A9 1.91301 0.00000 0.00000 0.00004 0.00004 1.91305 A10 1.91628 0.00000 0.00000 -0.00009 -0.00009 1.91619 A11 1.91525 0.00000 -0.00001 0.00001 0.00000 1.91525 A12 1.86166 0.00000 0.00000 -0.00006 -0.00005 1.86160 A13 2.18660 0.00000 0.00000 0.00001 0.00001 2.18661 A14 2.01978 0.00000 0.00000 -0.00001 -0.00001 2.01977 A15 2.07673 0.00000 0.00000 -0.00001 0.00000 2.07673 A16 2.12715 0.00000 0.00000 -0.00001 -0.00001 2.12714 A17 2.12316 0.00000 0.00000 0.00001 0.00001 2.12317 A18 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A19 2.12715 0.00000 0.00000 -0.00001 -0.00001 2.12714 A20 2.12316 0.00000 0.00000 0.00001 0.00001 2.12317 A21 2.03287 0.00000 0.00000 0.00000 0.00000 2.03286 A22 2.18659 0.00000 0.00000 0.00003 0.00003 2.18662 A23 2.01978 0.00000 0.00000 -0.00003 -0.00004 2.01975 A24 2.07673 0.00000 0.00000 0.00001 0.00001 2.07673 D1 3.14065 0.00000 -0.00016 0.00327 0.00311 -3.13942 D2 -1.02084 0.00000 -0.00016 0.00323 0.00307 -1.01777 D3 1.00273 0.00000 -0.00015 0.00319 0.00304 1.00577 D4 1.01896 0.00000 -0.00017 0.00329 0.00313 1.02209 D5 3.14066 0.00000 -0.00016 0.00324 0.00308 -3.13945 D6 -1.11896 0.00000 -0.00016 0.00321 0.00305 -1.11591 D7 -1.00459 0.00000 -0.00017 0.00328 0.00311 -1.00149 D8 1.11710 0.00000 -0.00016 0.00323 0.00306 1.12017 D9 3.14067 0.00000 -0.00016 0.00319 0.00303 -3.13948 D10 2.06439 0.00001 0.00022 0.00293 0.00315 2.06754 D11 -1.06315 0.00001 0.00014 0.00290 0.00304 -1.06012 D12 -2.11312 0.00001 0.00022 0.00298 0.00321 -2.10992 D13 1.04252 0.00001 0.00015 0.00295 0.00309 1.04561 D14 -0.07229 0.00001 0.00022 0.00289 0.00311 -0.06918 D15 3.08335 0.00001 0.00015 0.00285 0.00300 3.08635 D16 -2.06433 -0.00001 -0.00022 -0.00305 -0.00327 -2.06760 D17 1.06322 -0.00001 -0.00014 -0.00306 -0.00319 1.06002 D18 2.11317 -0.00001 -0.00022 -0.00307 -0.00329 2.10988 D19 -1.04246 -0.00001 -0.00014 -0.00307 -0.00321 -1.04568 D20 0.07233 -0.00001 -0.00022 -0.00295 -0.00317 0.06915 D21 -3.08331 -0.00001 -0.00014 -0.00295 -0.00310 -3.08640 D22 3.13377 0.00000 0.00007 0.00011 0.00018 3.13395 D23 -0.01313 0.00000 0.00004 0.00023 0.00027 -0.01286 D24 0.00664 0.00000 -0.00002 0.00011 0.00010 0.00674 D25 -3.14026 0.00000 -0.00004 0.00023 0.00019 -3.14007 D26 -3.13376 0.00000 -0.00006 -0.00019 -0.00025 -3.13401 D27 -0.00663 0.00000 0.00002 -0.00015 -0.00013 -0.00677 D28 0.01314 0.00000 -0.00004 -0.00028 -0.00032 0.01282 D29 3.14027 0.00000 0.00004 -0.00024 -0.00020 3.14006 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008408 0.001800 NO RMS Displacement 0.002718 0.001200 NO Predicted change in Energy=-2.987545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017900 0.021431 0.002858 2 6 0 0.017196 -0.023697 1.549926 3 6 0 1.417887 -0.019298 2.098382 4 6 0 1.960158 -0.990502 2.833877 5 6 0 -1.958902 0.992408 -1.280921 6 6 0 -1.418640 0.020043 -0.545479 7 1 0 0.532134 -0.851094 -0.378571 8 1 0 0.518279 0.911396 -0.352076 9 1 0 -0.534738 0.847634 1.931338 10 1 0 -0.517126 -0.914808 1.904789 11 1 0 2.021765 0.855512 1.848939 12 1 0 2.983068 -0.932737 3.196594 13 1 0 1.398205 -1.881969 3.106580 14 1 0 -2.981947 0.936805 -1.643594 15 1 0 -1.395084 1.882692 -1.553639 16 1 0 -2.024344 -0.853492 -0.296008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548124 0.000000 3 C 2.540544 1.504247 0.000000 4 C 3.598803 2.521576 1.333509 0.000000 5 C 2.521582 3.598767 4.883231 6.018515 0.000000 6 C 1.504243 2.540524 3.877813 4.884416 1.333511 7 H 1.099694 2.160752 2.758938 3.518310 3.227693 8 H 1.097954 2.177865 2.771323 3.980770 2.646836 9 H 2.160733 1.099692 2.142947 3.227666 3.516789 10 H 2.177868 1.097956 2.140956 2.646861 3.983081 11 H 2.874706 2.209234 1.091871 2.093243 5.065616 12 H 4.485108 3.512018 2.119017 1.086851 6.940993 13 H 3.906581 2.789899 2.118111 1.088518 6.227550 14 H 3.512021 4.485086 5.854491 6.941661 1.086851 15 H 2.789913 3.906529 4.986746 6.226009 1.088518 16 H 2.209215 2.874704 4.275271 5.068650 2.093248 6 7 8 9 10 6 C 0.000000 7 H 2.142956 0.000000 8 H 2.140927 1.762744 0.000000 9 H 2.756957 3.059342 2.515331 0.000000 10 H 2.773172 2.513710 3.082292 1.762730 0.000000 11 H 4.274065 3.176996 2.666095 2.557843 3.095661 12 H 5.855419 4.335383 4.697773 4.140719 3.731011 13 H 4.988968 3.736182 4.532048 3.545165 2.459309 14 H 2.119018 4.140729 3.730985 4.333234 4.700514 15 H 2.118113 3.545214 2.459294 3.735854 4.534042 16 H 1.091869 2.557813 3.095627 3.173930 2.668140 11 12 13 14 15 11 H 0.000000 12 H 2.436824 0.000000 13 H 3.076408 1.849576 0.000000 14 H 6.102584 7.905948 7.049495 0.000000 15 H 4.930263 7.046955 6.610051 1.849576 0.000000 16 H 4.887995 6.105631 4.934493 2.436833 3.076412 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 0.559929 0.209450 0.491747 2 6 0 -0.560010 -0.211646 -0.490650 3 6 0 -1.879034 0.441611 -0.180507 4 6 0 -2.998829 -0.202653 0.149992 5 6 0 2.998358 0.204781 -0.150451 6 6 0 1.879652 -0.441514 0.179777 7 1 0 0.243033 -0.060412 1.509626 8 1 0 0.672357 1.301521 0.476144 9 1 0 -0.242130 0.056211 -1.508750 10 1 0 -0.673912 -1.303542 -0.473447 11 1 0 -1.889589 1.532538 -0.224658 12 1 0 -3.921995 0.326944 0.370306 13 1 0 -3.036734 -1.288936 0.208505 14 1 0 3.922120 -0.323216 -0.372098 15 1 0 3.034733 1.291201 -0.207376 16 1 0 1.891725 -1.532488 0.222299 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2633437 1.3350988 1.3147659 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4916855161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611710012 A.U. after 13 cycles Convg = 0.1944D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001106 0.000005100 -0.000006722 2 6 -0.000004142 0.000001978 0.000009983 3 6 -0.000004053 -0.000011126 -0.000004997 4 6 -0.000003505 0.000001504 0.000011031 5 6 0.000006281 -0.000004574 -0.000010900 6 6 0.000002766 -0.000013461 -0.000001349 7 1 0.000013000 0.000012397 -0.000003162 8 1 -0.000004415 0.000008759 0.000007906 9 1 0.000002449 -0.000000148 0.000004384 10 1 -0.000001913 -0.000001307 -0.000006446 11 1 -0.000004471 -0.000000972 -0.000000614 12 1 -0.000003267 0.000003211 0.000005845 13 1 0.000000086 -0.000001659 -0.000001619 14 1 0.000002484 -0.000001729 -0.000002075 15 1 0.000001258 0.000000835 0.000000132 16 1 -0.000001454 0.000001192 -0.000001396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013461 RMS 0.000005648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009096 RMS 0.000003565 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Trust test= 2.13D+00 RLast= 1.43D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00216 0.00265 0.00649 0.01705 0.01901 Eigenvalues --- 0.03121 0.03198 0.03203 0.03686 0.04032 Eigenvalues --- 0.04110 0.04805 0.05401 0.09020 0.09339 Eigenvalues --- 0.12842 0.13038 0.14514 0.15989 0.16000 Eigenvalues --- 0.16000 0.16010 0.16031 0.21381 0.21956 Eigenvalues --- 0.22018 0.22123 0.27143 0.30919 0.31468 Eigenvalues --- 0.35071 0.35332 0.35426 0.35465 0.36369 Eigenvalues --- 0.36416 0.36649 0.36701 0.36806 0.37405 Eigenvalues --- 0.62905 0.682171000.000001000.000001000.00000 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=-2.54102302D-07. Quartic linear search produced a step of 0.00267. Iteration 1 RMS(Cart)= 0.00204539 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92553 0.00000 0.00000 -0.00006 -0.00006 2.92547 R2 2.84261 0.00000 0.00000 -0.00001 -0.00001 2.84260 R3 2.07812 0.00000 0.00000 0.00002 0.00002 2.07814 R4 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 R5 2.84262 0.00000 0.00000 -0.00003 -0.00003 2.84259 R6 2.07812 0.00000 0.00000 0.00002 0.00002 2.07814 R7 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R8 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51997 0.00000 0.00000 -0.00001 -0.00001 2.51996 R13 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 A1 1.96640 0.00000 0.00000 0.00008 0.00008 1.96648 A2 1.88825 0.00000 0.00000 0.00001 0.00001 1.88826 A3 1.91304 0.00000 0.00000 0.00002 0.00002 1.91307 A4 1.91621 0.00000 0.00000 -0.00008 -0.00008 1.91613 A5 1.91521 0.00000 0.00000 0.00003 0.00003 1.91524 A6 1.86162 0.00000 0.00000 -0.00007 -0.00007 1.86155 A7 1.96642 0.00000 0.00000 0.00004 0.00004 1.96645 A8 1.88822 0.00000 0.00000 0.00007 0.00007 1.88829 A9 1.91305 0.00000 0.00000 0.00002 0.00002 1.91306 A10 1.91619 0.00000 0.00000 -0.00004 -0.00004 1.91615 A11 1.91525 0.00000 0.00000 -0.00006 -0.00006 1.91519 A12 1.86160 0.00000 0.00000 -0.00002 -0.00002 1.86158 A13 2.18661 0.00000 0.00000 0.00003 0.00003 2.18664 A14 2.01977 0.00000 0.00000 -0.00003 -0.00003 2.01974 A15 2.07673 0.00000 0.00000 -0.00001 -0.00001 2.07672 A16 2.12714 0.00000 0.00000 -0.00002 -0.00002 2.12712 A17 2.12317 0.00000 0.00000 0.00001 0.00001 2.12318 A18 2.03287 0.00000 0.00000 0.00001 0.00001 2.03287 A19 2.12714 0.00000 0.00000 -0.00002 -0.00002 2.12712 A20 2.12317 0.00000 0.00000 0.00001 0.00001 2.12318 A21 2.03286 0.00000 0.00000 0.00001 0.00001 2.03288 A22 2.18662 0.00000 0.00000 0.00000 0.00000 2.18662 A23 2.01975 0.00001 0.00000 0.00002 0.00002 2.01977 A24 2.07673 0.00000 0.00000 -0.00002 -0.00002 2.07671 D1 -3.13942 -0.00001 0.00001 -0.00249 -0.00248 3.14128 D2 -1.01777 -0.00001 0.00001 -0.00247 -0.00247 -1.02023 D3 1.00577 -0.00001 0.00001 -0.00245 -0.00244 1.00332 D4 1.02209 -0.00001 0.00001 -0.00245 -0.00244 1.01965 D5 -3.13945 -0.00001 0.00001 -0.00243 -0.00242 3.14132 D6 -1.11591 0.00000 0.00001 -0.00241 -0.00240 -1.11831 D7 -1.00149 -0.00001 0.00001 -0.00238 -0.00237 -1.00386 D8 1.12017 0.00000 0.00001 -0.00237 -0.00236 1.11781 D9 -3.13948 0.00000 0.00001 -0.00235 -0.00234 3.14137 D10 2.06754 0.00001 0.00001 0.00233 0.00234 2.06988 D11 -1.06012 0.00001 0.00001 0.00221 0.00222 -1.05790 D12 -2.10992 0.00000 0.00001 0.00234 0.00235 -2.10757 D13 1.04561 0.00000 0.00001 0.00222 0.00223 1.04784 D14 -0.06918 0.00000 0.00001 0.00223 0.00223 -0.06694 D15 3.08635 0.00000 0.00001 0.00211 0.00212 3.08847 D16 -2.06760 0.00000 -0.00001 -0.00219 -0.00220 -2.06981 D17 1.06002 0.00000 -0.00001 -0.00200 -0.00200 1.05802 D18 2.10988 0.00000 -0.00001 -0.00227 -0.00228 2.10760 D19 -1.04568 0.00000 -0.00001 -0.00207 -0.00208 -1.04776 D20 0.06915 -0.00001 -0.00001 -0.00219 -0.00220 0.06696 D21 -3.08640 0.00000 -0.00001 -0.00199 -0.00200 -3.08840 D22 3.13395 0.00000 0.00000 0.00025 0.00025 3.13420 D23 -0.01286 0.00000 0.00000 0.00032 0.00032 -0.01255 D24 0.00674 0.00000 0.00000 0.00005 0.00005 0.00679 D25 -3.14007 0.00000 0.00000 0.00012 0.00012 -3.13996 D26 -3.13401 0.00000 0.00000 -0.00010 -0.00010 -3.13411 D27 -0.00677 0.00000 0.00000 0.00002 0.00002 -0.00675 D28 0.01282 0.00000 0.00000 -0.00022 -0.00022 0.01260 D29 3.14006 0.00000 0.00000 -0.00010 -0.00010 3.13996 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006311 0.001800 NO RMS Displacement 0.002045 0.001200 NO Predicted change in Energy=-1.275230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017716 0.023486 0.002974 2 6 0 0.017787 -0.023108 1.549956 3 6 0 1.418607 -0.020313 2.098057 4 6 0 1.959561 -0.991528 2.834506 5 6 0 -1.959700 0.991291 -1.281706 6 6 0 -1.418521 0.020263 -0.545180 7 1 0 0.533683 -0.847755 -0.379446 8 1 0 0.516964 0.914651 -0.351226 9 1 0 -0.533364 0.848278 1.932409 10 1 0 -0.517093 -0.914149 1.904159 11 1 0 2.023723 0.853362 1.847632 12 1 0 2.982582 -0.934823 3.197075 13 1 0 1.396397 -1.881950 3.108123 14 1 0 -2.982715 0.934329 -1.644250 15 1 0 -1.396744 1.881825 -1.555388 16 1 0 -2.023440 -0.853535 -0.294700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548091 0.000000 3 C 2.540535 1.504234 0.000000 4 C 3.599646 2.521585 1.333510 0.000000 5 C 2.521577 3.599690 4.884578 6.019583 0.000000 6 C 1.504239 2.540562 3.877840 4.884407 1.333507 7 H 1.099703 2.160737 2.757857 3.518990 3.226937 8 H 1.097960 2.177857 2.772382 3.982900 2.646797 9 H 2.160762 1.099705 2.142914 3.226970 3.519293 10 H 2.177853 1.097958 2.140905 2.646761 3.982657 11 H 2.873836 2.209206 1.091873 2.093241 5.067489 12 H 4.485803 3.512013 2.119006 1.086851 6.942301 13 H 3.907986 2.789936 2.118117 1.088518 6.228121 14 H 3.512008 4.485828 5.855582 6.942210 1.086850 15 H 2.789916 3.908046 4.989187 6.228331 1.088518 16 H 2.209232 2.873843 4.274019 5.067077 2.093234 6 7 8 9 10 6 C 0.000000 7 H 2.142900 0.000000 8 H 2.140946 1.762711 0.000000 9 H 2.758180 3.059377 2.514474 0.000000 10 H 2.772176 2.514635 3.082296 1.762729 0.000000 11 H 4.274184 3.173940 2.666281 2.558497 3.095648 12 H 5.855456 4.335457 4.700028 4.140133 3.730922 13 H 4.988867 3.738579 4.534476 3.544068 2.459188 14 H 2.119004 4.140121 3.730959 4.335806 4.699721 15 H 2.118114 3.544007 2.459209 3.738766 4.534284 16 H 1.091875 2.558534 3.095696 3.174352 2.666035 11 12 13 14 15 11 H 0.000000 12 H 2.436804 0.000000 13 H 3.076412 1.849580 0.000000 14 H 6.104443 7.906765 7.049333 0.000000 15 H 4.933343 7.049674 6.611805 1.849581 0.000000 16 H 4.886985 6.104045 4.932761 2.436791 3.076406 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 0.560285 -0.212355 -0.489994 2 6 0 -0.560285 0.212065 0.490198 3 6 0 -1.879479 -0.441036 0.180512 4 6 0 -2.999124 0.203273 -0.150409 5 6 0 2.999202 -0.202999 0.150276 6 6 0 1.879399 0.441056 -0.180595 7 1 0 0.243480 0.052802 -1.509147 8 1 0 0.673600 -1.304263 -0.469665 9 1 0 -0.243633 -0.053338 1.509337 10 1 0 -0.673439 1.303990 0.470040 11 1 0 -1.890351 -1.531924 0.225589 12 1 0 -3.922470 -0.326256 -0.370125 13 1 0 -3.036703 1.289511 -0.209946 14 1 0 3.922462 0.326734 0.369857 15 1 0 3.036994 -1.289224 0.209933 16 1 0 1.890071 1.531943 -0.225801 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773263 1.3347844 1.3143569 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4861496346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611710376 A.U. after 13 cycles Convg = 0.1949D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007526 -0.000005809 -0.000006646 2 6 -0.000006490 -0.000002339 0.000003834 3 6 0.000003135 0.000003663 0.000002187 4 6 -0.000002458 -0.000000771 0.000001019 5 6 0.000000495 0.000003806 -0.000001595 6 6 -0.000001183 0.000005294 0.000003530 7 1 0.000005055 0.000001373 0.000000857 8 1 -0.000003270 0.000001833 0.000002950 9 1 -0.000005507 -0.000004640 -0.000001554 10 1 -0.000001115 -0.000001881 -0.000003753 11 1 -0.000004166 0.000002891 0.000007904 12 1 -0.000002582 0.000001586 0.000004117 13 1 -0.000001061 0.000000271 0.000001095 14 1 0.000003206 -0.000002786 -0.000007197 15 1 0.000000115 0.000000155 -0.000000151 16 1 0.000008302 -0.000002645 -0.000006596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008302 RMS 0.000003878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005645 RMS 0.000001797 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Trust test= 2.85D+00 RLast= 1.05D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00226 0.00273 0.00650 0.01707 0.01895 Eigenvalues --- 0.03124 0.03198 0.03209 0.03676 0.04053 Eigenvalues --- 0.04113 0.04812 0.05405 0.08973 0.09342 Eigenvalues --- 0.12847 0.13050 0.14646 0.15930 0.16000 Eigenvalues --- 0.16000 0.16013 0.16026 0.21332 0.21958 Eigenvalues --- 0.22030 0.22130 0.27047 0.30827 0.31477 Eigenvalues --- 0.35042 0.35334 0.35428 0.35465 0.36370 Eigenvalues --- 0.36406 0.36649 0.36689 0.36807 0.37407 Eigenvalues --- 0.62910 0.680261000.000001000.000001000.00000 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 -0.01788. Iteration 1 RMS(Cart)= 0.00007019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92547 0.00000 0.00000 0.00001 0.00001 2.92548 R2 2.84260 0.00000 0.00000 0.00000 0.00000 2.84260 R3 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 R4 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R5 2.84259 0.00001 0.00000 0.00002 0.00002 2.84261 R6 2.07814 0.00000 0.00000 0.00000 0.00000 2.07814 R7 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R8 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51996 0.00000 0.00000 0.00001 0.00001 2.51997 R13 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.06334 0.00000 0.00000 -0.00001 -0.00001 2.06334 A1 1.96648 0.00000 0.00000 -0.00002 -0.00002 1.96645 A2 1.88826 0.00000 0.00000 0.00002 0.00002 1.88827 A3 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A4 1.91613 0.00000 0.00000 0.00004 0.00004 1.91617 A5 1.91524 0.00000 0.00000 -0.00004 -0.00004 1.91520 A6 1.86155 0.00000 0.00000 0.00002 0.00002 1.86158 A7 1.96645 0.00000 0.00000 0.00000 0.00000 1.96645 A8 1.88829 0.00000 0.00000 -0.00001 -0.00002 1.88827 A9 1.91306 0.00000 0.00000 -0.00001 -0.00001 1.91306 A10 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A11 1.91519 0.00000 0.00000 0.00002 0.00002 1.91522 A12 1.86158 0.00000 0.00000 -0.00001 0.00000 1.86158 A13 2.18664 0.00000 0.00000 -0.00001 -0.00001 2.18664 A14 2.01974 0.00000 0.00000 0.00001 0.00001 2.01975 A15 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A16 2.12712 0.00000 0.00000 0.00000 0.00000 2.12713 A17 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A18 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A19 2.12712 0.00000 0.00000 0.00000 0.00000 2.12713 A20 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A21 2.03288 0.00000 0.00000 -0.00001 -0.00001 2.03287 A22 2.18662 0.00000 0.00000 0.00001 0.00001 2.18664 A23 2.01977 0.00000 0.00000 -0.00003 -0.00003 2.01975 A24 2.07671 0.00000 0.00000 0.00001 0.00001 2.07672 D1 3.14128 0.00000 0.00004 0.00007 0.00011 3.14140 D2 -1.02023 0.00000 0.00004 0.00006 0.00011 -1.02013 D3 1.00332 0.00000 0.00004 0.00004 0.00009 1.00341 D4 1.01965 0.00000 0.00004 0.00003 0.00007 1.01972 D5 3.14132 0.00000 0.00004 0.00002 0.00006 3.14138 D6 -1.11831 0.00000 0.00004 0.00000 0.00004 -1.11827 D7 -1.00386 0.00000 0.00004 0.00000 0.00004 -1.00382 D8 1.11781 0.00000 0.00004 -0.00001 0.00003 1.11784 D9 3.14137 0.00000 0.00004 -0.00003 0.00001 3.14138 D10 2.06988 0.00000 -0.00004 0.00008 0.00004 2.06992 D11 -1.05790 0.00000 -0.00004 -0.00001 -0.00005 -1.05795 D12 -2.10757 0.00000 -0.00004 0.00011 0.00007 -2.10750 D13 1.04784 0.00000 -0.00004 0.00002 -0.00002 1.04782 D14 -0.06694 0.00000 -0.00004 0.00014 0.00010 -0.06685 D15 3.08847 0.00000 -0.00004 0.00004 0.00001 3.08847 D16 -2.06981 0.00000 0.00004 -0.00013 -0.00009 -2.06989 D17 1.05802 0.00000 0.00004 -0.00011 -0.00007 1.05795 D18 2.10760 0.00000 0.00004 -0.00011 -0.00007 2.10753 D19 -1.04776 0.00000 0.00004 -0.00009 -0.00005 -1.04781 D20 0.06696 0.00000 0.00004 -0.00012 -0.00008 0.06688 D21 -3.08840 0.00000 0.00004 -0.00010 -0.00006 -3.08847 D22 3.13420 0.00000 0.00000 -0.00001 -0.00002 3.13418 D23 -0.01255 0.00000 -0.00001 -0.00002 -0.00003 -0.01258 D24 0.00679 0.00000 0.00000 -0.00003 -0.00003 0.00675 D25 -3.13996 0.00000 0.00000 -0.00004 -0.00005 -3.14000 D26 -3.13411 0.00000 0.00000 -0.00011 -0.00011 -3.13422 D27 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00676 D28 0.01260 0.00000 0.00000 -0.00004 -0.00004 0.01256 D29 3.13996 0.00000 0.00000 0.00005 0.00005 3.14001 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.275494D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,8) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,10) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3335 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0885 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0869 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6709 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.1892 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6107 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7862 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.7352 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.6592 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6694 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.191 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.6105 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.7875 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.7324 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.6608 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.2854 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.7227 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.9873 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8753 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.6491 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.475 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8752 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.649 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.4752 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.2844 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.7244 -DE/DX = 0.0 ! ! A24 A(5,6,16) 118.9867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9823 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -58.4551 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 57.4862 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 58.4216 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 179.9842 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -64.0744 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -57.5169 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 64.0457 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 179.987 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 118.5954 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -60.6131 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -120.7547 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) 60.0368 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) -3.8354 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 176.9561 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -118.5911 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 60.62 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 120.7568 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -60.0322 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 3.8364 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -176.9525 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.5762 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -0.7188 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.3888 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9063 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -179.5713 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) -0.3865 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.7219 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) 179.9066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017716 0.023486 0.002974 2 6 0 0.017787 -0.023108 1.549956 3 6 0 1.418607 -0.020313 2.098057 4 6 0 1.959561 -0.991528 2.834506 5 6 0 -1.959700 0.991291 -1.281706 6 6 0 -1.418521 0.020263 -0.545180 7 1 0 0.533683 -0.847755 -0.379446 8 1 0 0.516964 0.914651 -0.351226 9 1 0 -0.533364 0.848278 1.932409 10 1 0 -0.517093 -0.914149 1.904159 11 1 0 2.023723 0.853362 1.847632 12 1 0 2.982582 -0.934823 3.197075 13 1 0 1.396397 -1.881950 3.108123 14 1 0 -2.982715 0.934329 -1.644250 15 1 0 -1.396744 1.881825 -1.555388 16 1 0 -2.023440 -0.853535 -0.294700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548091 0.000000 3 C 2.540535 1.504234 0.000000 4 C 3.599646 2.521585 1.333510 0.000000 5 C 2.521577 3.599690 4.884578 6.019583 0.000000 6 C 1.504239 2.540562 3.877840 4.884407 1.333507 7 H 1.099703 2.160737 2.757857 3.518990 3.226937 8 H 1.097960 2.177857 2.772382 3.982900 2.646797 9 H 2.160762 1.099705 2.142914 3.226970 3.519293 10 H 2.177853 1.097958 2.140905 2.646761 3.982657 11 H 2.873836 2.209206 1.091873 2.093241 5.067489 12 H 4.485803 3.512013 2.119006 1.086851 6.942301 13 H 3.907986 2.789936 2.118117 1.088518 6.228121 14 H 3.512008 4.485828 5.855582 6.942210 1.086850 15 H 2.789916 3.908046 4.989187 6.228331 1.088518 16 H 2.209232 2.873843 4.274019 5.067077 2.093234 6 7 8 9 10 6 C 0.000000 7 H 2.142900 0.000000 8 H 2.140946 1.762711 0.000000 9 H 2.758180 3.059377 2.514474 0.000000 10 H 2.772176 2.514635 3.082296 1.762729 0.000000 11 H 4.274184 3.173940 2.666281 2.558497 3.095648 12 H 5.855456 4.335457 4.700028 4.140133 3.730922 13 H 4.988867 3.738579 4.534476 3.544068 2.459188 14 H 2.119004 4.140121 3.730959 4.335806 4.699721 15 H 2.118114 3.544007 2.459209 3.738766 4.534284 16 H 1.091875 2.558534 3.095696 3.174352 2.666035 11 12 13 14 15 11 H 0.000000 12 H 2.436804 0.000000 13 H 3.076412 1.849580 0.000000 14 H 6.104443 7.906765 7.049333 0.000000 15 H 4.933343 7.049674 6.611805 1.849581 0.000000 16 H 4.886985 6.104045 4.932761 2.436791 3.076406 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 0.560285 -0.212355 -0.489994 2 6 0 -0.560285 0.212065 0.490198 3 6 0 -1.879479 -0.441036 0.180512 4 6 0 -2.999124 0.203273 -0.150409 5 6 0 2.999202 -0.202999 0.150276 6 6 0 1.879399 0.441056 -0.180595 7 1 0 0.243480 0.052802 -1.509147 8 1 0 0.673600 -1.304263 -0.469665 9 1 0 -0.243633 -0.053338 1.509337 10 1 0 -0.673439 1.303990 0.470040 11 1 0 -1.890351 -1.531924 0.225589 12 1 0 -3.922470 -0.326256 -0.370125 13 1 0 -3.036703 1.289511 -0.209946 14 1 0 3.922462 0.326734 0.369857 15 1 0 3.036994 -1.289224 0.209933 16 1 0 1.890071 1.531943 -0.225801 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773263 1.3347844 1.3143569 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15083 0.15796 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20591 0.24365 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53185 0.54844 0.58049 0.60558 0.60759 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67849 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74650 0.76288 0.79367 0.83501 0.84897 Alpha virt. eigenvalues -- 0.86693 0.87552 0.90044 0.90132 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96571 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17502 1.18917 1.30456 1.30958 1.33668 Alpha virt. eigenvalues -- 1.37831 1.47343 1.48766 1.60933 1.62170 Alpha virt. eigenvalues -- 1.67714 1.71128 1.75447 1.85538 1.90209 Alpha virt. eigenvalues -- 1.91169 1.94124 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13628 2.20150 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34888 2.35741 2.41825 2.46356 2.51943 Alpha virt. eigenvalues -- 2.59877 2.61720 2.78459 2.78807 2.85128 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18610 4.32151 Alpha virt. eigenvalues -- 4.39382 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054550 0.351922 -0.041041 -0.001596 -0.032339 0.388358 2 C 0.351922 5.054552 0.388350 -0.032337 -0.001593 -0.041034 3 C -0.041041 0.388350 4.770393 0.684993 -0.000045 0.003960 4 C -0.001596 -0.032337 0.684993 5.007052 -0.000001 -0.000045 5 C -0.032339 -0.001593 -0.000045 -0.000001 5.007057 0.684989 6 C 0.388358 -0.041034 0.003960 -0.000045 0.684989 4.770381 7 H 0.363109 -0.044010 0.000503 0.001651 0.000814 -0.032386 8 H 0.367800 -0.038443 -0.002064 0.000082 -0.006774 -0.037945 9 H -0.043999 0.363106 -0.032384 0.000815 0.001650 0.000502 10 H -0.038451 0.367807 -0.037952 -0.006774 0.000083 -0.002067 11 H -0.002106 -0.056903 0.367100 -0.047487 0.000000 0.000030 12 H -0.000103 0.004903 -0.024701 0.365380 0.000000 0.000002 13 H 0.000191 -0.012414 -0.035266 0.368713 0.000000 -0.000008 14 H 0.004903 -0.000103 0.000002 0.000000 0.365379 -0.024701 15 H -0.012414 0.000191 -0.000008 0.000000 0.368714 -0.035266 16 H -0.056901 -0.002108 0.000030 0.000000 -0.047488 0.367101 7 8 9 10 11 12 1 C 0.363109 0.367800 -0.043999 -0.038451 -0.002106 -0.000103 2 C -0.044010 -0.038443 0.363106 0.367807 -0.056903 0.004903 3 C 0.000503 -0.002064 -0.032384 -0.037952 0.367100 -0.024701 4 C 0.001651 0.000082 0.000815 -0.006774 -0.047487 0.365380 5 C 0.000814 -0.006774 0.001650 0.000083 0.000000 0.000000 6 C -0.032386 -0.037945 0.000502 -0.002067 0.000030 0.000002 7 H 0.596256 -0.035491 0.006300 -0.004588 -0.000168 -0.000051 8 H -0.035491 0.597697 -0.004593 0.005350 0.004041 0.000005 9 H 0.006300 -0.004593 0.596250 -0.035489 -0.001951 -0.000207 10 H -0.004588 0.005350 -0.035489 0.597696 0.005401 0.000054 11 H -0.000168 0.004041 -0.001951 0.005401 0.610144 -0.008198 12 H -0.000051 0.000005 -0.000207 0.000054 -0.008198 0.568433 13 H 0.000066 0.000020 0.000154 0.007094 0.006120 -0.043777 14 H -0.000207 0.000054 -0.000051 0.000005 0.000000 0.000000 15 H 0.000154 0.007094 0.000066 0.000020 0.000000 0.000000 16 H -0.001950 0.005400 -0.000168 0.004044 0.000006 0.000000 13 14 15 16 1 C 0.000191 0.004903 -0.012414 -0.056901 2 C -0.012414 -0.000103 0.000191 -0.002108 3 C -0.035266 0.000002 -0.000008 0.000030 4 C 0.368713 0.000000 0.000000 0.000000 5 C 0.000000 0.365379 0.368714 -0.047488 6 C -0.000008 -0.024701 -0.035266 0.367101 7 H 0.000066 -0.000207 0.000154 -0.001950 8 H 0.000020 0.000054 0.007094 0.005400 9 H 0.000154 -0.000051 0.000066 -0.000168 10 H 0.007094 0.000005 0.000020 0.004044 11 H 0.006120 0.000000 0.000000 0.000006 12 H -0.043777 0.000000 0.000000 0.000000 13 H 0.574901 0.000000 0.000000 0.000000 14 H 0.000000 0.568436 -0.043776 -0.008198 15 H 0.000000 -0.043776 0.574901 0.006120 16 H 0.000000 -0.008198 0.006120 0.610140 Mulliken atomic charges: 1 1 C -0.301883 2 C -0.301886 3 C -0.041870 4 C -0.340447 5 C -0.340445 6 C -0.041871 7 H 0.149997 8 H 0.137768 9 H 0.149997 10 H 0.137768 11 H 0.123972 12 H 0.138259 13 H 0.134206 14 H 0.138257 15 H 0.134206 16 H 0.123973 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014117 2 C -0.014121 3 C 0.082101 4 C -0.067982 5 C -0.067982 6 C 0.082102 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.2641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3813 YY= -35.8021 ZZ= -40.5344 XY= 0.1563 XZ= 1.1423 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1420 YY= 2.4372 ZZ= -2.2952 XY= 0.1563 XZ= 1.1423 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0003 ZZZ= 0.0007 XYY= 0.0003 XXY= 0.0003 XXZ= -0.0009 XZZ= -0.0005 YZZ= -0.0005 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4892 YYYY= -100.4566 ZZZZ= -83.7448 XXXY= 8.2866 XXXZ= 27.2998 YYYX= -1.1991 YYYZ= -0.9537 ZZZX= -0.3405 ZZZY= -0.9002 XXYY= -187.1110 XXZZ= -215.9066 YYZZ= -33.4084 XXYZ= -0.2033 YYXZ= 0.4428 ZZXY= 0.0974 N-N= 2.114861496346D+02 E-N=-9.649388676525D+02 KE= 2.322230463941D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,6,A5,5,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,2,B9,1,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,1,A12,6,D11,0 H,5,B14,1,A13,6,D12,0 H,6,B15,5,A14,1,D13,0 Variables: B1=1.54809085 B2=1.50423391 B3=1.33350954 B4=2.52157692 B5=1.33350739 B6=1.09970261 B7=1.09795995 B8=1.09970479 B9=1.09795783 B10=1.0918727 B11=1.0868505 B12=1.08851765 B13=1.08685003 B14=1.08851799 B15=1.09187485 A1=112.66935511 A2=125.28536812 A3=122.56961026 A4=29.14087631 A5=109.78615121 A6=109.7351881 A7=108.191024 A8=109.61050675 A9=115.72273363 A10=121.87525515 A11=121.64910421 A12=151.01473436 A13=92.51000682 A14=118.98667222 D1=-118.59110389 D2=-153.28928005 D3=-74.02187559 D4=-120.75472972 D5=-3.83542121 D6=-58.45510938 D7=57.48623035 D8=60.61997883 D9=179.5762243 D10=-0.71880895 D11=0.7512527 D12=-179.38491757 D13=179.18477827 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|16-Feb-2009|0||# opt fr eq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.017 7162717,0.0234859636,0.0029736237|C,0.0177871702,-0.0231078738,1.54995 57795|C,1.4186072083,-0.020312501,2.0980571168|C,1.9595608672,-0.99152 81669,2.834506011|C,-1.9597000485,0.9912914712,-1.2817059745|C,-1.4185 209769,0.0202629995,-0.5451797568|H,0.5336826764,-0.8477545443,-0.3794 463004|H,0.516964185,0.9146513523,-0.3512256156|H,-0.5333636424,0.8482 778747,1.9324087752|H,-0.5170925063,-0.9141493801,1.9041593395|H,2.023 7233633,0.8533623,1.8476319131|H,2.9825821628,-0.9348232825,3.19707461 81|H,1.396396595,-1.8819497298,3.108122737|H,-2.9827152691,0.934329120 2,-1.6442499527|H,-1.3967435103,1.8818246286,-1.5553883747|H,-2.023440 4865,-0.8535350665,-0.294700175||Version=IA32W-G03RevE.01|State=1-A|HF =-234.6117104|RMSD=1.949e-009|RMSF=3.878e-006|Thermal=0.|Dipole=0.0000 117,0.0000309,0.0000171|PG=C01 [X(C6H10)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 31 minutes 23.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 20:27:47 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: antiB_631Gd_optandfreq_input.chk Charge = 0 Multiplicity = 1 C,0,-0.0177162717,0.0234859636,0.0029736237 C,0,0.0177871702,-0.0231078738,1.5499557795 C,0,1.4186072083,-0.020312501,2.0980571168 C,0,1.9595608672,-0.9915281669,2.834506011 C,0,-1.9597000485,0.9912914712,-1.2817059745 C,0,-1.4185209769,0.0202629995,-0.5451797568 H,0,0.5336826764,-0.8477545443,-0.3794463004 H,0,0.516964185,0.9146513523,-0.3512256156 H,0,-0.5333636424,0.8482778747,1.9324087752 H,0,-0.5170925063,-0.9141493801,1.9041593395 H,0,2.0237233633,0.8533623,1.8476319131 H,0,2.9825821628,-0.9348232825,3.1970746181 H,0,1.396396595,-1.8819497298,3.108122737 H,0,-2.9827152691,0.9343291202,-1.6442499527 H,0,-1.3967435103,1.8818246286,-1.5553883747 H,0,-2.0234404865,-0.8535350665,-0.294700175 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5042 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5042 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.098 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3335 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3335 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.6709 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.1892 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.6107 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.7862 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.7352 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 106.6592 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6694 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 108.191 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 109.6105 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 109.7875 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 109.7324 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.6608 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 125.2854 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 115.7227 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 118.9873 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 121.8753 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 121.6491 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 116.475 calculate D2E/DX2 analytically ! ! A19 A(6,5,14) 121.8752 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 121.649 calculate D2E/DX2 analytically ! ! A21 A(14,5,15) 116.4752 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 125.2844 calculate D2E/DX2 analytically ! ! A23 A(1,6,16) 115.7244 calculate D2E/DX2 analytically ! ! A24 A(5,6,16) 118.9867 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9823 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -58.4551 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) 57.4862 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 58.4216 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) 179.9842 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -64.0744 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -57.5169 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 64.0457 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,10) 179.987 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 118.5954 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) -60.6131 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -120.7547 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,16) 60.0368 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,5) -3.8354 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 176.9561 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -118.5911 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 60.62 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) 120.7568 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,11) -60.0322 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,4) 3.8364 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,11) -176.9525 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 179.5762 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) -0.7188 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,12) 0.3888 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,13) -179.9063 calculate D2E/DX2 analytically ! ! D26 D(14,5,6,1) -179.5713 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,16) -0.3865 calculate D2E/DX2 analytically ! ! D28 D(15,5,6,1) 0.7219 calculate D2E/DX2 analytically ! ! D29 D(15,5,6,16) 179.9066 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017716 0.023486 0.002974 2 6 0 0.017787 -0.023108 1.549956 3 6 0 1.418607 -0.020313 2.098057 4 6 0 1.959561 -0.991528 2.834506 5 6 0 -1.959700 0.991291 -1.281706 6 6 0 -1.418521 0.020263 -0.545180 7 1 0 0.533683 -0.847755 -0.379446 8 1 0 0.516964 0.914651 -0.351226 9 1 0 -0.533364 0.848278 1.932409 10 1 0 -0.517093 -0.914149 1.904159 11 1 0 2.023723 0.853362 1.847632 12 1 0 2.982582 -0.934823 3.197075 13 1 0 1.396397 -1.881950 3.108123 14 1 0 -2.982715 0.934329 -1.644250 15 1 0 -1.396744 1.881825 -1.555388 16 1 0 -2.023440 -0.853535 -0.294700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548091 0.000000 3 C 2.540535 1.504234 0.000000 4 C 3.599646 2.521585 1.333510 0.000000 5 C 2.521577 3.599690 4.884578 6.019583 0.000000 6 C 1.504239 2.540562 3.877840 4.884407 1.333507 7 H 1.099703 2.160737 2.757857 3.518990 3.226937 8 H 1.097960 2.177857 2.772382 3.982900 2.646797 9 H 2.160762 1.099705 2.142914 3.226970 3.519293 10 H 2.177853 1.097958 2.140905 2.646761 3.982657 11 H 2.873836 2.209206 1.091873 2.093241 5.067489 12 H 4.485803 3.512013 2.119006 1.086851 6.942301 13 H 3.907986 2.789936 2.118117 1.088518 6.228121 14 H 3.512008 4.485828 5.855582 6.942210 1.086850 15 H 2.789916 3.908046 4.989187 6.228331 1.088518 16 H 2.209232 2.873843 4.274019 5.067077 2.093234 6 7 8 9 10 6 C 0.000000 7 H 2.142900 0.000000 8 H 2.140946 1.762711 0.000000 9 H 2.758180 3.059377 2.514474 0.000000 10 H 2.772176 2.514635 3.082296 1.762729 0.000000 11 H 4.274184 3.173940 2.666281 2.558497 3.095648 12 H 5.855456 4.335457 4.700028 4.140133 3.730922 13 H 4.988867 3.738579 4.534476 3.544068 2.459188 14 H 2.119004 4.140121 3.730959 4.335806 4.699721 15 H 2.118114 3.544007 2.459209 3.738766 4.534284 16 H 1.091875 2.558534 3.095696 3.174352 2.666035 11 12 13 14 15 11 H 0.000000 12 H 2.436804 0.000000 13 H 3.076412 1.849580 0.000000 14 H 6.104443 7.906765 7.049333 0.000000 15 H 4.933343 7.049674 6.611805 1.849581 0.000000 16 H 4.886985 6.104045 4.932761 2.436791 3.076406 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 0.560285 -0.212355 -0.489994 2 6 0 -0.560285 0.212065 0.490198 3 6 0 -1.879479 -0.441036 0.180512 4 6 0 -2.999124 0.203273 -0.150409 5 6 0 2.999202 -0.202999 0.150276 6 6 0 1.879399 0.441056 -0.180595 7 1 0 0.243480 0.052802 -1.509147 8 1 0 0.673600 -1.304263 -0.469665 9 1 0 -0.243633 -0.053338 1.509337 10 1 0 -0.673439 1.303990 0.470040 11 1 0 -1.890351 -1.531924 0.225589 12 1 0 -3.922470 -0.326256 -0.370125 13 1 0 -3.036703 1.289511 -0.209946 14 1 0 3.922462 0.326734 0.369857 15 1 0 3.036994 -1.289224 0.209933 16 1 0 1.890071 1.531943 -0.225801 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773263 1.3347844 1.3143569 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4861496346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: antiB_631Gd_optandfreq_input.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611710376 A.U. after 1 cycles Convg = 0.5993D-09 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15083 0.15796 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20591 0.24365 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53185 0.54844 0.58049 0.60558 0.60759 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67849 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74650 0.76288 0.79367 0.83501 0.84897 Alpha virt. eigenvalues -- 0.86693 0.87552 0.90044 0.90132 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96571 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17502 1.18917 1.30456 1.30958 1.33668 Alpha virt. eigenvalues -- 1.37831 1.47343 1.48766 1.60933 1.62170 Alpha virt. eigenvalues -- 1.67714 1.71128 1.75447 1.85538 1.90209 Alpha virt. eigenvalues -- 1.91169 1.94124 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13628 2.20150 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34888 2.35741 2.41825 2.46356 2.51943 Alpha virt. eigenvalues -- 2.59877 2.61720 2.78459 2.78807 2.85128 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18610 4.32151 Alpha virt. eigenvalues -- 4.39382 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054550 0.351922 -0.041041 -0.001596 -0.032339 0.388358 2 C 0.351922 5.054552 0.388350 -0.032337 -0.001593 -0.041034 3 C -0.041041 0.388350 4.770393 0.684993 -0.000045 0.003960 4 C -0.001596 -0.032337 0.684993 5.007053 -0.000001 -0.000045 5 C -0.032339 -0.001593 -0.000045 -0.000001 5.007057 0.684989 6 C 0.388358 -0.041034 0.003960 -0.000045 0.684989 4.770381 7 H 0.363109 -0.044010 0.000503 0.001651 0.000814 -0.032386 8 H 0.367800 -0.038443 -0.002064 0.000082 -0.006774 -0.037945 9 H -0.043999 0.363106 -0.032384 0.000815 0.001650 0.000502 10 H -0.038451 0.367807 -0.037952 -0.006774 0.000083 -0.002067 11 H -0.002106 -0.056903 0.367100 -0.047487 0.000000 0.000030 12 H -0.000103 0.004903 -0.024701 0.365380 0.000000 0.000002 13 H 0.000191 -0.012414 -0.035266 0.368713 0.000000 -0.000008 14 H 0.004903 -0.000103 0.000002 0.000000 0.365379 -0.024701 15 H -0.012414 0.000191 -0.000008 0.000000 0.368714 -0.035266 16 H -0.056901 -0.002108 0.000030 0.000000 -0.047488 0.367101 7 8 9 10 11 12 1 C 0.363109 0.367800 -0.043999 -0.038451 -0.002106 -0.000103 2 C -0.044010 -0.038443 0.363106 0.367807 -0.056903 0.004903 3 C 0.000503 -0.002064 -0.032384 -0.037952 0.367100 -0.024701 4 C 0.001651 0.000082 0.000815 -0.006774 -0.047487 0.365380 5 C 0.000814 -0.006774 0.001650 0.000083 0.000000 0.000000 6 C -0.032386 -0.037945 0.000502 -0.002067 0.000030 0.000002 7 H 0.596256 -0.035491 0.006300 -0.004588 -0.000168 -0.000051 8 H -0.035491 0.597697 -0.004593 0.005350 0.004041 0.000005 9 H 0.006300 -0.004593 0.596250 -0.035489 -0.001951 -0.000207 10 H -0.004588 0.005350 -0.035489 0.597696 0.005401 0.000054 11 H -0.000168 0.004041 -0.001951 0.005401 0.610144 -0.008198 12 H -0.000051 0.000005 -0.000207 0.000054 -0.008198 0.568433 13 H 0.000066 0.000020 0.000154 0.007094 0.006120 -0.043777 14 H -0.000207 0.000054 -0.000051 0.000005 0.000000 0.000000 15 H 0.000154 0.007094 0.000066 0.000020 0.000000 0.000000 16 H -0.001950 0.005400 -0.000168 0.004044 0.000006 0.000000 13 14 15 16 1 C 0.000191 0.004903 -0.012414 -0.056901 2 C -0.012414 -0.000103 0.000191 -0.002108 3 C -0.035266 0.000002 -0.000008 0.000030 4 C 0.368713 0.000000 0.000000 0.000000 5 C 0.000000 0.365379 0.368714 -0.047488 6 C -0.000008 -0.024701 -0.035266 0.367101 7 H 0.000066 -0.000207 0.000154 -0.001950 8 H 0.000020 0.000054 0.007094 0.005400 9 H 0.000154 -0.000051 0.000066 -0.000168 10 H 0.007094 0.000005 0.000020 0.004044 11 H 0.006120 0.000000 0.000000 0.000006 12 H -0.043777 0.000000 0.000000 0.000000 13 H 0.574901 0.000000 0.000000 0.000000 14 H 0.000000 0.568436 -0.043776 -0.008198 15 H 0.000000 -0.043776 0.574901 0.006120 16 H 0.000000 -0.008198 0.006120 0.610140 Mulliken atomic charges: 1 1 C -0.301883 2 C -0.301886 3 C -0.041870 4 C -0.340447 5 C -0.340445 6 C -0.041871 7 H 0.149997 8 H 0.137768 9 H 0.149997 10 H 0.137768 11 H 0.123972 12 H 0.138259 13 H 0.134206 14 H 0.138257 15 H 0.134206 16 H 0.123973 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014117 2 C -0.014121 3 C 0.082101 4 C -0.067982 5 C -0.067982 6 C 0.082102 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103711 2 C 0.103718 3 C 0.069917 4 C -0.106837 5 C -0.106836 6 C 0.069910 7 H -0.043779 8 H -0.041178 9 H -0.043786 10 H -0.041172 11 H -0.013612 12 H 0.013845 13 H 0.017934 14 H 0.013841 15 H 0.017933 16 H -0.013609 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018754 2 C 0.018760 3 C 0.056305 4 C -0.075058 5 C -0.075061 6 C 0.056301 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3813 YY= -35.8021 ZZ= -40.5344 XY= 0.1563 XZ= 1.1423 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1420 YY= 2.4372 ZZ= -2.2952 XY= 0.1563 XZ= 1.1423 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0003 ZZZ= 0.0007 XYY= 0.0003 XXY= 0.0003 XXZ= -0.0009 XZZ= -0.0005 YZZ= -0.0005 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4892 YYYY= -100.4567 ZZZZ= -83.7448 XXXY= 8.2866 XXXZ= 27.2998 YYYX= -1.1991 YYYZ= -0.9537 ZZZX= -0.3405 ZZZY= -0.9002 XXYY= -187.1110 XXZZ= -215.9066 YYZZ= -33.4084 XXYZ= -0.2033 YYXZ= 0.4428 ZZXY= 0.0974 N-N= 2.114861496346D+02 E-N=-9.649388675369D+02 KE= 2.322230463575D+02 Exact polarizability: 93.189 -7.739 58.615 10.107 -2.604 38.075 Approx polarizability: 117.305 -18.328 87.029 17.278 -6.652 54.750 Full mass-weighted force constant matrix: Low frequencies --- -9.4291 -0.0005 -0.0004 0.0009 3.6474 13.2627 Low frequencies --- 74.3154 81.0364 121.4330 Diagonal vibrational polarizability: 1.5817994 0.9489741 3.7883063 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.3154 81.0364 121.4263 Red. masses -- 2.7384 2.6590 2.4737 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1170 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 -0.06 0.08 -0.11 2 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 0.06 -0.08 0.11 3 6 -0.02 0.00 0.10 0.05 0.00 0.05 0.03 -0.03 0.13 4 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 0.13 0.01 -0.10 5 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 -0.13 -0.01 0.10 6 6 -0.02 0.00 0.10 0.05 0.00 0.05 -0.03 0.03 -0.13 7 1 -0.05 0.03 0.14 0.05 0.30 -0.05 -0.19 0.25 -0.02 8 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 -0.06 0.08 -0.29 9 1 -0.05 0.03 0.14 0.05 0.30 -0.05 0.19 -0.25 0.02 10 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 0.06 -0.08 0.29 11 1 -0.07 0.01 0.31 0.19 0.01 0.17 -0.06 -0.02 0.29 12 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 0.11 0.06 -0.13 13 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 0.23 0.01 -0.27 14 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 -0.11 -0.06 0.13 15 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 -0.23 -0.01 0.27 16 1 -0.07 0.01 0.31 0.19 0.01 0.17 0.06 0.02 -0.29 4 5 6 A A A Frequencies -- 220.6922 348.8598 394.5012 Red. masses -- 1.7640 2.4939 1.9819 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 2 6 0.02 -0.04 -0.13 0.07 0.09 0.00 0.06 0.04 0.07 3 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 0.02 0.15 0.01 4 6 0.01 0.05 0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 5 6 0.01 0.05 0.03 -0.16 0.00 -0.02 0.08 0.05 0.03 6 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.01 7 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 8 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 -0.23 -0.06 -0.23 9 1 0.10 0.04 -0.13 0.11 0.22 0.02 0.09 -0.17 0.01 10 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 0.23 0.06 0.23 11 1 -0.17 0.00 0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 12 1 -0.08 0.12 0.26 0.21 -0.01 -0.18 0.08 -0.30 -0.12 13 1 0.17 0.03 -0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 14 1 -0.08 0.12 0.26 -0.21 0.01 0.18 -0.08 0.30 0.12 15 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 16 1 -0.17 0.00 0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 7 8 9 A A A Frequencies -- 462.2910 625.7037 669.5300 Red. masses -- 1.9606 1.5556 1.4846 Frc consts -- 0.2469 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 2 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 3 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 4 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 5 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 6 6 0.00 0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 7 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 8 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 9 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 10 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 11 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 12 1 0.00 -0.26 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 13 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 14 1 0.00 -0.25 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 15 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 16 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 10 11 12 A A A Frequencies -- 788.3989 938.1252 938.4765 Red. masses -- 1.2171 2.0036 1.3479 Frc consts -- 0.4457 1.0389 0.6995 IR Inten -- 4.0266 11.9323 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 2 6 -0.04 0.05 -0.06 0.13 0.06 0.04 0.01 0.03 0.02 3 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 4 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 5 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 6 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 7 1 0.16 -0.40 -0.23 0.15 0.08 0.04 -0.02 0.00 -0.01 8 1 -0.05 0.06 0.45 0.17 0.07 0.04 -0.05 -0.03 -0.04 9 1 0.16 -0.40 -0.23 0.15 0.08 0.04 0.02 0.00 0.01 10 1 -0.05 0.06 0.45 0.17 0.07 0.04 0.05 0.03 0.04 11 1 0.09 -0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 12 1 0.00 0.06 -0.10 -0.24 0.33 -0.30 -0.20 0.11 0.46 13 1 0.10 -0.01 0.05 0.32 -0.02 -0.16 -0.02 0.01 0.46 14 1 0.00 0.06 -0.10 -0.24 0.33 -0.30 0.20 -0.12 -0.46 15 1 0.10 -0.01 0.05 0.32 -0.02 -0.16 0.02 -0.01 -0.46 16 1 0.09 -0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 13 14 15 A A A Frequencies -- 939.9910 941.3880 1002.1730 Red. masses -- 1.4225 1.4207 1.8526 Frc consts -- 0.7405 0.7418 1.0963 IR Inten -- 61.7119 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.00 -0.10 -0.04 0.15 -0.02 0.08 2 6 -0.04 -0.02 -0.01 0.00 0.10 0.04 -0.15 0.02 -0.08 3 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 0.02 0.05 0.06 4 6 0.01 0.02 0.12 -0.06 -0.05 0.02 0.06 -0.01 0.00 5 6 0.01 0.02 0.12 0.06 0.05 -0.02 -0.06 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 0.02 0.03 -0.02 -0.05 -0.06 7 1 -0.07 -0.02 0.00 0.04 0.11 0.00 0.38 0.31 0.09 8 1 -0.06 -0.02 -0.02 -0.19 -0.12 -0.18 0.03 -0.04 -0.22 9 1 -0.07 -0.02 0.00 -0.04 -0.11 0.00 -0.38 -0.31 -0.09 10 1 -0.06 -0.02 -0.02 0.19 0.12 0.18 -0.03 0.04 0.22 11 1 -0.02 0.02 0.01 0.23 -0.02 0.07 0.14 0.05 0.20 12 1 0.22 -0.14 -0.42 -0.21 0.31 -0.18 0.14 -0.08 -0.15 13 1 0.03 -0.02 -0.47 0.38 -0.03 -0.06 -0.02 0.00 0.24 14 1 0.22 -0.14 -0.43 0.21 -0.31 0.18 -0.14 0.08 0.15 15 1 0.03 -0.02 -0.47 -0.38 0.03 0.06 0.02 0.00 -0.24 16 1 -0.02 0.02 0.01 -0.23 0.02 -0.07 -0.14 -0.06 -0.20 16 17 18 A A A Frequencies -- 1033.8500 1035.8643 1042.6088 Red. masses -- 2.5013 1.0877 1.3188 Frc consts -- 1.5752 0.6876 0.8446 IR Inten -- 0.0000 19.7153 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 2 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 0.01 0.07 3 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 4 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 5 6 0.03 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 6 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 7 1 -0.15 0.17 0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 8 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 9 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 0.03 0.09 0.08 10 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 11 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 12 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 13 1 0.02 0.00 0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 14 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 15 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 16 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 19 20 21 A A A Frequencies -- 1068.1273 1203.2280 1250.6291 Red. masses -- 1.3464 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3038 IR Inten -- 9.5933 0.0000 0.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 2 6 0.06 0.04 0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 3 6 -0.02 -0.07 -0.04 0.06 0.13 0.01 0.06 0.08 -0.02 4 6 0.01 0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 5 6 0.01 0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 6 6 -0.02 -0.07 -0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 7 1 0.30 0.06 -0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 8 1 -0.27 0.01 0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 9 1 0.30 0.06 -0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 10 1 -0.27 0.01 0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 11 1 -0.40 -0.07 0.09 0.29 0.13 0.06 0.07 0.08 0.06 12 1 0.13 -0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 13 1 -0.29 0.04 0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 14 1 0.13 -0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 15 1 -0.29 0.04 0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 16 1 -0.40 -0.07 0.09 -0.29 -0.13 -0.06 0.07 0.08 0.06 22 23 24 A A A Frequencies -- 1289.1658 1323.3314 1338.6675 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1434 1.3308 IR Inten -- 6.4518 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.04 0.03 -0.02 0.03 -0.01 0.04 -0.02 2 6 0.08 -0.01 -0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 3 6 0.02 0.03 0.03 0.02 -0.01 -0.01 -0.02 -0.06 0.00 4 6 -0.01 -0.03 0.00 -0.02 0.03 -0.01 -0.01 0.07 -0.01 5 6 -0.01 -0.03 0.00 0.02 -0.03 0.01 0.01 -0.07 0.01 6 6 0.02 0.03 0.03 -0.02 0.01 0.01 0.02 0.06 0.00 7 1 -0.44 -0.03 0.11 -0.45 0.03 0.20 0.18 -0.04 -0.10 8 1 -0.45 -0.05 0.14 0.35 0.01 -0.15 -0.23 0.02 0.14 9 1 -0.44 -0.03 0.11 0.45 -0.03 -0.20 -0.18 0.04 0.10 10 1 -0.45 -0.05 0.14 -0.35 -0.01 0.15 0.23 -0.02 -0.14 11 1 -0.18 0.03 -0.07 0.26 -0.01 0.10 0.53 -0.07 0.13 12 1 -0.06 0.08 -0.07 -0.04 0.06 -0.01 0.03 -0.02 0.01 13 1 0.07 -0.02 0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 14 1 -0.06 0.08 -0.07 0.04 -0.06 0.01 -0.03 0.02 -0.01 15 1 0.07 -0.02 0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 16 1 -0.18 0.03 -0.07 -0.26 0.01 -0.10 -0.53 0.07 -0.13 25 26 27 A A A Frequencies -- 1342.6109 1384.5136 1473.7733 Red. masses -- 1.2415 1.4048 1.1814 Frc consts -- 1.3186 1.5866 1.5119 IR Inten -- 1.3933 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 -0.03 0.01 0.01 2 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 0.03 -0.01 -0.01 3 6 0.01 -0.06 0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 4 6 -0.03 0.07 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 5 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 6 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 7 1 -0.07 0.00 0.03 0.41 0.00 -0.14 -0.01 -0.17 -0.05 8 1 -0.21 -0.05 0.03 0.45 0.02 -0.22 0.09 0.01 -0.19 9 1 -0.07 0.00 0.03 -0.41 0.00 0.14 0.01 0.17 0.05 10 1 -0.21 -0.05 0.03 -0.45 -0.02 0.21 -0.09 -0.01 0.19 11 1 0.55 -0.06 0.15 0.00 -0.02 0.01 0.17 0.01 0.06 12 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 0.22 -0.40 0.08 13 1 -0.30 0.06 -0.08 -0.14 0.01 -0.01 0.39 0.03 0.11 14 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 -0.22 0.40 -0.08 15 1 -0.30 0.06 -0.08 0.14 -0.01 0.01 -0.39 -0.03 -0.11 16 1 0.55 -0.06 0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 28 29 30 A A A Frequencies -- 1476.1967 1509.2294 1523.6656 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5141 IR Inten -- 1.5106 0.0000 5.6266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 2 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 3 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 4 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 8 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 9 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 10 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 11 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 12 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 13 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 14 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 15 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 16 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1731.0985 1734.3380 3021.9204 Red. masses -- 4.4522 4.5019 1.0618 Frc consts -- 7.8608 7.9784 5.7131 IR Inten -- 0.0000 18.1281 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.04 0.01 -0.01 0.05 0.00 0.01 0.01 0.01 0.05 3 6 0.26 -0.10 0.08 -0.27 0.10 -0.08 0.00 0.00 0.00 4 6 -0.23 0.12 -0.07 0.22 -0.12 0.07 0.00 0.00 0.00 5 6 0.23 -0.12 0.07 0.22 -0.12 0.07 0.00 0.00 0.00 6 6 -0.26 0.10 -0.08 -0.27 0.10 -0.08 0.00 0.00 0.00 7 1 0.10 0.03 -0.01 0.07 0.03 0.01 0.18 -0.16 0.58 8 1 -0.11 -0.02 -0.02 -0.13 -0.02 -0.01 -0.04 0.32 -0.02 9 1 -0.10 -0.03 0.01 0.07 0.03 0.01 -0.18 0.16 -0.58 10 1 0.11 0.02 0.02 -0.13 -0.02 -0.01 0.04 -0.32 0.02 11 1 -0.25 -0.13 -0.06 0.26 0.13 0.06 0.00 -0.02 0.00 12 1 -0.02 -0.32 0.00 0.03 0.32 -0.01 0.00 0.00 0.00 13 1 0.31 0.18 0.07 -0.30 -0.17 -0.07 0.00 0.01 0.00 14 1 0.02 0.32 0.00 0.03 0.32 -0.01 0.00 0.00 0.00 15 1 -0.31 -0.18 -0.07 -0.30 -0.17 -0.07 0.00 -0.01 0.00 16 1 0.25 0.13 0.06 0.26 0.13 0.06 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 3031.5239 3060.3491 3080.3043 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7464 6.0608 6.1638 IR Inten -- 53.5772 0.0000 35.7611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 2 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 8 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 9 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 10 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 11 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 37 38 39 A A A Frequencies -- 3135.7847 3136.8786 3155.4043 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2769 6.2811 6.2548 IR Inten -- 0.0026 56.1905 14.7056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.03 -0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 6 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 7 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 8 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 9 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 10 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 11 1 0.01 0.67 -0.03 0.01 0.67 -0.03 0.00 0.16 -0.01 12 1 -0.14 -0.08 -0.03 -0.14 -0.08 -0.03 0.34 0.21 0.08 13 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.03 14 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 0.34 0.21 0.08 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.56 0.03 16 1 -0.01 -0.68 0.03 0.01 0.66 -0.03 0.00 0.16 -0.01 40 41 42 A A A Frequencies -- 3155.6619 3233.8008 3233.8280 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2574 6.8730 6.8733 IR Inten -- 0.0006 0.0006 45.4818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 -0.04 -0.06 -0.01 5 6 0.03 -0.03 0.01 0.04 0.06 0.01 -0.04 -0.06 -0.01 6 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 0.08 0.00 12 1 0.34 0.21 0.08 0.47 0.27 0.11 0.47 0.27 0.11 13 1 0.01 -0.55 0.03 -0.02 0.43 -0.02 -0.02 0.42 -0.02 14 1 -0.34 -0.20 -0.08 -0.47 -0.27 -0.11 0.47 0.27 0.11 15 1 -0.01 0.55 -0.03 0.02 -0.42 0.02 -0.02 0.43 -0.02 16 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 110.874551352.084471373.09825 X 0.99998 -0.00352 0.00545 Y 0.00345 0.99993 0.01136 Z -0.00549 -0.01134 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27733 1.33478 1.31436 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42438 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.92 116.59 174.71 317.53 501.93 (Kelvin) 567.60 665.13 900.25 963.30 1134.33 1349.75 1350.26 1352.44 1354.45 1441.90 1487.48 1490.38 1500.08 1536.80 1731.17 1799.37 1854.82 1903.98 1926.04 1931.72 1992.00 2120.43 2123.92 2171.44 2192.21 2490.66 2495.32 4347.86 4361.68 4403.15 4431.87 4511.69 4513.26 4539.92 4540.29 4652.71 4652.75 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110934 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.459 83.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.947 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.866 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.942014D-51 -51.025943 -117.491575 Total V=0 0.333048D+15 14.522506 33.439306 Vib (Bot) 0.198447D-63 -63.702355 -146.680093 Vib (Bot) 1 0.277356D+01 0.443038 1.020133 Vib (Bot) 2 0.254096D+01 0.404998 0.932543 Vib (Bot) 3 0.168242D+01 0.225933 0.520231 Vib (Bot) 4 0.896028D+00 -0.047679 -0.109784 Vib (Bot) 5 0.529256D+00 -0.276335 -0.636284 Vib (Bot) 6 0.453613D+00 -0.343315 -0.790511 Vib (Bot) 7 0.367226D+00 -0.435066 -1.001777 Vib (V=0) 0.701607D+02 1.846094 4.250788 Vib (V=0) 1 0.331827D+01 0.520912 1.199444 Vib (V=0) 2 0.308969D+01 0.489915 1.128071 Vib (V=0) 3 0.225514D+01 0.353174 0.813213 Vib (V=0) 4 0.152609D+01 0.183581 0.422710 Vib (V=0) 5 0.122809D+01 0.089229 0.205458 Vib (V=0) 6 0.117510D+01 0.070076 0.161356 Vib (V=0) 7 0.112037D+01 0.049360 0.113656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162411D+06 5.210615 11.997885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007524 -0.000005812 -0.000006651 2 6 -0.000006489 -0.000002337 0.000003847 3 6 0.000003129 0.000003664 0.000002185 4 6 -0.000002460 -0.000000771 0.000001017 5 6 0.000000498 0.000003802 -0.000001591 6 6 -0.000001186 0.000005294 0.000003527 7 1 0.000005055 0.000001374 0.000000857 8 1 -0.000003269 0.000001834 0.000002950 9 1 -0.000005506 -0.000004643 -0.000001557 10 1 -0.000001114 -0.000001880 -0.000003755 11 1 -0.000004165 0.000002891 0.000007904 12 1 -0.000002580 0.000001585 0.000004117 13 1 -0.000001060 0.000000271 0.000001095 14 1 0.000003204 -0.000002786 -0.000007197 15 1 0.000000115 0.000000156 -0.000000152 16 1 0.000008304 -0.000002643 -0.000006595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008304 RMS 0.000003878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005640 RMS 0.000001797 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00230 0.00235 0.00282 0.01867 0.01877 Eigenvalues --- 0.03146 0.03169 0.03845 0.03906 0.03984 Eigenvalues --- 0.04388 0.04519 0.04523 0.07902 0.07983 Eigenvalues --- 0.10103 0.10847 0.10910 0.11364 0.11496 Eigenvalues --- 0.12495 0.13286 0.14133 0.15506 0.16975 Eigenvalues --- 0.17206 0.20679 0.26673 0.30592 0.31577 Eigenvalues --- 0.32730 0.32865 0.33623 0.33967 0.34970 Eigenvalues --- 0.34987 0.35861 0.35868 0.36363 0.36370 Eigenvalues --- 0.64225 0.642551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 71.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021621 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92547 0.00000 0.00000 0.00002 0.00002 2.92549 R2 2.84260 0.00000 0.00000 0.00001 0.00001 2.84261 R3 2.07814 0.00000 0.00000 0.00000 0.00000 2.07813 R4 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R5 2.84259 0.00001 0.00000 0.00002 0.00002 2.84261 R6 2.07814 0.00000 0.00000 -0.00001 -0.00001 2.07813 R7 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R8 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R11 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R12 2.51996 0.00000 0.00000 0.00000 0.00000 2.51997 R13 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.06334 0.00000 0.00000 -0.00001 -0.00001 2.06334 A1 1.96648 0.00000 0.00000 -0.00003 -0.00003 1.96644 A2 1.88826 0.00000 0.00000 0.00001 0.00001 1.88827 A3 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A4 1.91613 0.00000 0.00000 0.00004 0.00004 1.91617 A5 1.91524 0.00000 0.00000 -0.00003 -0.00003 1.91521 A6 1.86155 0.00000 0.00000 0.00003 0.00003 1.86158 A7 1.96645 0.00000 0.00000 -0.00001 -0.00001 1.96644 A8 1.88829 0.00000 0.00000 -0.00002 -0.00002 1.88827 A9 1.91306 0.00000 0.00000 -0.00001 -0.00001 1.91306 A10 1.91615 0.00000 0.00000 0.00002 0.00002 1.91617 A11 1.91519 0.00000 0.00000 0.00002 0.00002 1.91521 A12 1.86158 0.00000 0.00000 0.00000 0.00000 1.86158 A13 2.18664 0.00000 0.00000 -0.00001 -0.00001 2.18663 A14 2.01974 0.00000 0.00000 0.00001 0.00001 2.01975 A15 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A16 2.12712 0.00000 0.00000 0.00000 0.00000 2.12713 A17 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A18 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 A19 2.12712 0.00000 0.00000 0.00000 0.00000 2.12713 A20 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A21 2.03288 0.00000 0.00000 0.00000 0.00000 2.03287 A22 2.18662 0.00000 0.00000 0.00001 0.00001 2.18663 A23 2.01977 0.00000 0.00000 -0.00002 -0.00002 2.01975 A24 2.07671 0.00000 0.00000 0.00001 0.00001 2.07672 D1 3.14128 0.00000 0.00000 0.00031 0.00031 3.14159 D2 -1.02023 0.00000 0.00000 0.00031 0.00031 -1.01992 D3 1.00332 0.00000 0.00000 0.00029 0.00029 1.00362 D4 1.01965 0.00000 0.00000 0.00027 0.00027 1.01992 D5 3.14132 0.00000 0.00000 0.00027 0.00027 3.14159 D6 -1.11831 0.00000 0.00000 0.00026 0.00026 -1.11805 D7 -1.00386 0.00000 0.00000 0.00024 0.00024 -1.00362 D8 1.11781 0.00000 0.00000 0.00024 0.00024 1.11805 D9 3.14137 0.00000 0.00000 0.00023 0.00023 3.14159 D10 2.06988 0.00000 0.00000 -0.00022 -0.00022 2.06966 D11 -1.05790 0.00000 0.00000 -0.00027 -0.00027 -1.05817 D12 -2.10757 0.00000 0.00000 -0.00020 -0.00020 -2.10777 D13 1.04784 0.00000 0.00000 -0.00025 -0.00025 1.04759 D14 -0.06694 0.00000 0.00000 -0.00016 -0.00016 -0.06711 D15 3.08847 0.00000 0.00000 -0.00022 -0.00022 3.08825 D16 -2.06981 0.00000 0.00000 0.00015 0.00015 -2.06966 D17 1.05802 0.00000 0.00000 0.00015 0.00015 1.05817 D18 2.10760 0.00000 0.00000 0.00017 0.00017 2.10777 D19 -1.04776 0.00000 0.00000 0.00017 0.00017 -1.04759 D20 0.06696 0.00000 0.00000 0.00015 0.00015 0.06710 D21 -3.08840 0.00000 0.00000 0.00015 0.00015 -3.08825 D22 3.13420 0.00000 0.00000 -0.00003 -0.00003 3.13417 D23 -0.01255 0.00000 0.00000 -0.00005 -0.00005 -0.01260 D24 0.00679 0.00000 0.00000 -0.00003 -0.00003 0.00675 D25 -3.13996 0.00000 0.00000 -0.00006 -0.00006 -3.14001 D26 -3.13411 0.00000 0.00000 -0.00006 -0.00006 -3.13417 D27 -0.00675 0.00000 0.00000 -0.00001 -0.00001 -0.00675 D28 0.01260 0.00000 0.00000 0.00000 0.00000 0.01260 D29 3.13996 0.00000 0.00000 0.00005 0.00005 3.14001 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.489223D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,8) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,10) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3335 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0885 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0869 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6709 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.1892 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6107 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7862 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.7352 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.6592 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6694 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.191 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.6105 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.7875 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.7324 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.6608 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.2854 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.7227 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.9873 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8753 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.6491 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.475 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8752 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.649 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.4752 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.2844 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.7244 -DE/DX = 0.0 ! ! A24 A(5,6,16) 118.9867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9823 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -58.4551 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 57.4862 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 58.4216 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 179.9842 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -64.0744 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -57.5169 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 64.0457 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 179.987 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 118.5954 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) -60.6131 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -120.7547 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) 60.0368 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) -3.8354 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 176.9561 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -118.5911 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 60.62 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 120.7568 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -60.0322 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 3.8364 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -176.9525 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.5762 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -0.7188 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.3888 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9063 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -179.5713 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) -0.3865 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.7219 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 20:47:50 2009.