Entering Link 1 = C:\G03W\l1.exe PID= 2664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 15-Feb-2012 ****************************************** %chk=anti1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ----------------------------------- # opt b3lyp/6-31g 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=6,11=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(1); 99//99; 2/9=110/2; 3/5=1,6=6,11=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; -------- anti1dft -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07339 B2 1.07459 B3 1.31608 B4 1.07703 B5 1.50888 B6 1.08363 B7 1.08688 B8 1.55231 B9 1.08688 B10 1.08363 B11 1.50888 B12 1.07703 B13 1.31608 B14 1.07459 B15 1.07339 A1 116.33037 A2 121.86179 A3 119.69847 A4 124.75456 A5 110.315 A6 109.61155 A7 111.37347 A8 108.76953 A9 108.99987 A10 111.37347 A11 115.53911 A12 124.75456 A13 121.80761 A14 121.86179 D1 -179.82915 D2 -0.21336 D3 -179.14676 D4 -6.03858 D5 -124.44707 D6 115.13851 D7 55.96653 D8 -61.18276 D9 176.87529 D10 -63.83466 D11 115.13851 D12 1.03343 D13 -179.14676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5523 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3304 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8618 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8076 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6985 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7546 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5391 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.315 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.6115 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3735 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6831 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.9999 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7695 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7695 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.9999 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3735 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6831 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6115 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.315 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5391 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7546 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6985 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8076 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8618 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3304 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.2134 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.1468 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9668 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.0334 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.0386 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.4471 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.1385 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.9883 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.5798 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -63.8347 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 55.9665 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -61.1828 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 176.8753 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 177.9085 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.7592 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -61.1828 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -64.9422 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.9085 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 55.9665 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.8347 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.1385 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.5798 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -124.4471 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.9883 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.0386 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0334 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1468 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9668 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.2134 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073385 3 1 0 0.963100 0.000000 -0.476629 4 6 0 -1.117772 0.003333 -0.694721 5 1 0 -2.064830 0.002673 -0.181807 6 6 0 -1.194048 -0.014900 -2.201561 7 1 0 -0.202671 0.075855 -2.629568 8 1 0 -1.781686 0.831517 -2.547354 9 6 0 -1.850094 -1.323143 -2.719020 10 1 0 -2.828967 -1.429285 -2.258742 11 1 0 -1.246610 -2.167573 -2.407570 12 6 0 -1.995494 -1.308711 -4.220808 13 1 0 -2.650560 -0.550945 -4.616635 14 6 0 -1.373847 -2.127365 -5.042651 15 1 0 -0.712518 -2.895012 -4.684739 16 1 0 -1.501541 -2.067022 -6.106704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.074587 1.824858 0.000000 4 C 1.316079 2.091800 2.092273 0.000000 5 H 2.072820 2.416410 3.042251 1.077033 0.000000 6 C 2.504565 3.485864 2.762047 1.508880 2.199541 7 H 2.638458 3.709271 2.449474 2.141566 3.076448 8 H 3.217893 4.120143 3.537396 2.135162 2.522492 9 C 3.544944 4.422204 3.833156 2.528561 2.870775 10 H 3.892021 4.598802 4.427025 2.725205 2.635919 11 H 3.471138 4.285961 3.648249 2.768264 3.214572 12 C 4.848705 5.807168 4.948220 3.863307 4.247125 13 H 5.351853 6.301217 5.522837 4.247125 4.507469 14 C 5.642824 6.619595 5.552977 4.848705 5.351853 15 H 5.552977 6.484194 5.375591 4.948220 5.522837 16 H 6.619595 7.621082 6.484194 5.807168 6.301217 6 7 8 9 10 6 C 0.000000 7 H 1.083631 0.000000 8 H 1.086882 1.752448 0.000000 9 C 1.552308 2.163146 2.162570 0.000000 10 H 2.162570 3.049654 2.508250 1.086882 0.000000 11 H 2.163146 2.484364 3.049654 1.083631 1.752448 12 C 2.528561 2.768264 2.725205 1.508880 2.135162 13 H 2.870775 3.214572 2.635919 2.199541 2.522492 14 C 3.544944 3.471138 3.892021 2.504565 3.217893 15 H 3.833156 3.648249 4.427025 2.762047 3.537396 16 H 4.422204 4.285961 4.598802 3.485864 4.120143 11 12 13 14 15 11 H 0.000000 12 C 2.141566 0.000000 13 H 3.076448 1.077033 0.000000 14 C 2.638458 1.316079 2.072820 0.000000 15 H 2.449474 2.092273 3.042251 1.074587 0.000000 16 H 3.709271 2.091800 2.416410 1.073385 1.824858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051615 2.820940 0.617245 2 1 0 -0.407250 3.788716 0.546474 3 1 0 0.602590 2.619376 1.517543 4 6 0 -0.051615 1.930964 -0.346783 5 1 0 -0.612865 2.168805 -1.234719 6 6 0 0.549934 0.547711 -0.308473 7 1 0 1.165556 0.429529 0.575438 8 1 0 1.187598 0.403039 -1.176671 9 6 0 -0.549934 -0.547711 -0.308473 10 1 0 -1.187598 -0.403039 -1.176671 11 1 0 -1.165556 -0.429529 0.575438 12 6 0 0.051615 -1.930964 -0.346783 13 1 0 0.612865 -2.168805 -1.234719 14 6 0 -0.051615 -2.820940 0.617245 15 1 0 -0.602590 -2.619376 1.517543 16 1 0 0.407250 -3.788716 0.546474 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186812 1.4219788 1.3774943 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2983393189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4626887. 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) = -234.557162147 A.U. after 13 cycles Convg = 0.5383D-08 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17981 -10.17979 -10.17863 -10.17852 -10.16593 Alpha occ. eigenvalues -- -10.16593 -0.81454 -0.77643 -0.71663 -0.63424 Alpha occ. eigenvalues -- -0.55851 -0.55387 -0.48224 -0.46201 -0.43335 Alpha occ. eigenvalues -- -0.43213 -0.39299 -0.37008 -0.36049 -0.34183 Alpha occ. eigenvalues -- -0.32675 -0.26455 -0.24835 Alpha virt. eigenvalues -- 0.02361 0.03294 0.10774 0.12725 0.13272 Alpha virt. eigenvalues -- 0.13480 0.15712 0.17726 0.18482 0.18790 Alpha virt. eigenvalues -- 0.20206 0.20785 0.24256 0.29978 0.31482 Alpha virt. eigenvalues -- 0.37770 0.38570 0.51552 0.51926 0.54108 Alpha virt. eigenvalues -- 0.56157 0.56414 0.59665 0.62626 0.63562 Alpha virt. eigenvalues -- 0.66666 0.67800 0.71005 0.71250 0.73308 Alpha virt. eigenvalues -- 0.74276 0.77404 0.84401 0.87695 0.89167 Alpha virt. eigenvalues -- 0.90441 0.92970 0.94697 0.97069 0.97526 Alpha virt. eigenvalues -- 0.99836 1.00346 1.01479 1.04274 1.17240 Alpha virt. eigenvalues -- 1.21644 1.26634 1.35396 1.37062 1.43090 Alpha virt. eigenvalues -- 1.62458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981641 0.367490 0.377198 0.663009 -0.046870 -0.039689 2 H 0.367490 0.584464 -0.042980 -0.026891 -0.008441 0.005353 3 H 0.377198 -0.042980 0.585478 -0.040674 0.006150 -0.012650 4 C 0.663009 -0.026891 -0.040674 4.846017 0.371446 0.346836 5 H -0.046870 -0.008441 0.006150 0.371446 0.612122 -0.054049 6 C -0.039689 0.005353 -0.012650 0.346836 -0.054049 5.134832 7 H -0.005251 0.000123 0.006141 -0.044024 0.005070 0.375813 8 H 0.001401 -0.000241 0.000226 -0.036743 -0.002470 0.369219 9 C -0.001868 -0.000120 0.000231 -0.046377 -0.001945 0.308172 10 H 0.000132 0.000010 0.000020 -0.002574 0.004167 -0.048166 11 H 0.001907 -0.000066 0.000124 0.001163 -0.000244 -0.040607 12 C -0.000029 0.000003 -0.000012 0.005553 0.000002 -0.046377 13 H -0.000001 0.000000 0.000000 0.000002 0.000002 -0.001945 14 C 0.000001 0.000000 -0.000002 -0.000029 -0.000001 -0.001868 15 H -0.000002 0.000000 0.000000 -0.000012 0.000000 0.000231 16 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000120 7 8 9 10 11 12 1 C -0.005251 0.001401 -0.001868 0.000132 0.001907 -0.000029 2 H 0.000123 -0.000241 -0.000120 0.000010 -0.000066 0.000003 3 H 0.006141 0.000226 0.000231 0.000020 0.000124 -0.000012 4 C -0.044024 -0.036743 -0.046377 -0.002574 0.001163 0.005553 5 H 0.005070 -0.002470 -0.001945 0.004167 -0.000244 0.000002 6 C 0.375813 0.369219 0.308172 -0.048166 -0.040607 -0.046377 7 H 0.598236 -0.036857 -0.040607 0.005974 -0.005603 0.001163 8 H -0.036857 0.614849 -0.048166 -0.004496 0.005974 -0.002574 9 C -0.040607 -0.048166 5.134832 0.369219 0.375813 0.346836 10 H 0.005974 -0.004496 0.369219 0.614849 -0.036857 -0.036743 11 H -0.005603 0.005974 0.375813 -0.036857 0.598236 -0.044024 12 C 0.001163 -0.002574 0.346836 -0.036743 -0.044024 4.846017 13 H -0.000244 0.004167 -0.054049 -0.002470 0.005070 0.371446 14 C 0.001907 0.000132 -0.039689 0.001401 -0.005251 0.663009 15 H 0.000124 0.000020 -0.012650 0.000226 0.006141 -0.040674 16 H -0.000066 0.000010 0.005353 -0.000241 0.000123 -0.026891 13 14 15 16 1 C -0.000001 0.000001 -0.000002 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 -0.000002 0.000000 0.000000 4 C 0.000002 -0.000029 -0.000012 0.000003 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.001945 -0.001868 0.000231 -0.000120 7 H -0.000244 0.001907 0.000124 -0.000066 8 H 0.004167 0.000132 0.000020 0.000010 9 C -0.054049 -0.039689 -0.012650 0.005353 10 H -0.002470 0.001401 0.000226 -0.000241 11 H 0.005070 -0.005251 0.006141 0.000123 12 C 0.371446 0.663009 -0.040674 -0.026891 13 H 0.612122 -0.046870 0.006150 -0.008441 14 C -0.046870 4.981641 0.377198 0.367490 15 H 0.006150 0.377198 0.585478 -0.042980 16 H -0.008441 0.367490 -0.042980 0.584464 Mulliken atomic charges: 1 1 C -0.299070 2 H 0.121296 3 H 0.120749 4 C -0.036704 5 H 0.115063 6 C -0.294983 7 H 0.138101 8 H 0.135549 9 C -0.294983 10 H 0.135549 11 H 0.138101 12 C -0.036704 13 H 0.115063 14 C -0.299070 15 H 0.120749 16 H 0.121296 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.057025 2 H 0.000000 3 H 0.000000 4 C 0.078359 5 H 0.000000 6 C -0.021334 7 H 0.000000 8 H 0.000000 9 C -0.021334 10 H 0.000000 11 H 0.000000 12 C 0.078359 13 H 0.000000 14 C -0.057025 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 893.3046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2941 Tot= 0.2941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5103 YY= -38.6973 ZZ= -36.5998 XY= -1.4911 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2411 YY= -0.4282 ZZ= 1.6694 XY= -1.4911 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4247 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5507 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.6850 XYZ= 4.0537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.6176 YYYY= -979.7461 ZZZZ= -123.6964 XXXY= -9.8530 XXXZ= 0.0000 YYYX= -41.5873 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.8678 XXZZ= -34.7964 YYZZ= -184.8965 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8602 N-N= 2.132983393189D+02 E-N=-9.696108499308D+02 KE= 2.334761332156D+02 Symmetry A KE= 1.181100577442D+02 Symmetry B KE= 1.153660754713D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014536508 0.000072291 0.010792542 2 1 0.000786095 -0.000070596 0.009352966 3 1 0.008661109 0.000068729 -0.003822754 4 6 -0.012774681 0.001646876 -0.019435585 5 1 -0.009133818 -0.000186273 0.004563010 6 6 -0.004446049 -0.008224173 0.010208812 7 1 0.007792947 0.001488308 -0.003460680 8 1 -0.004253873 0.006980182 -0.003692814 9 6 0.002320656 0.009228557 -0.010053482 10 1 -0.007600648 -0.001378163 0.004559176 11 1 0.004159189 -0.007136456 0.002587184 12 6 -0.006974558 0.007685902 0.020878914 13 1 -0.006133687 0.007401146 -0.003447218 14 6 0.007786383 -0.010621284 -0.012423961 15 1 0.005839280 -0.006921090 0.002763025 16 1 -0.000564853 -0.000033955 -0.009369135 ------------------------------------------------------------------- Cartesian Forces: Max 0.020878914 RMS 0.007906901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028986265 RMS 0.006202085 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 --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27456 0.31463 0.31463 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62919 0.629191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.38215682D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03120789 RMS(Int)= 0.00012154 Iteration 2 RMS(Cart)= 0.00018742 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00935 0.00000 0.02504 0.02504 2.05345 R2 2.03068 0.00946 0.00000 0.02543 0.02543 2.05611 R3 2.48703 0.02899 0.00000 0.04568 0.04568 2.53271 R4 2.03530 0.01020 0.00000 0.02766 0.02766 2.06296 R5 2.85137 0.00157 0.00000 0.00490 0.00490 2.85627 R6 2.04777 0.00862 0.00000 0.02388 0.02388 2.07165 R7 2.05391 0.00891 0.00000 0.02495 0.02495 2.07886 R8 2.93344 0.00350 0.00000 0.01249 0.01249 2.94592 R9 2.05391 0.00891 0.00000 0.02495 0.02495 2.07886 R10 2.04777 0.00862 0.00000 0.02388 0.02388 2.07165 R11 2.85137 0.00157 0.00000 0.00490 0.00490 2.85627 R12 2.03530 0.01020 0.00000 0.02766 0.02766 2.06296 R13 2.48703 0.02899 0.00000 0.04568 0.04568 2.53271 R14 2.03068 0.00946 0.00000 0.02543 0.02543 2.05611 R15 2.02840 0.00935 0.00000 0.02504 0.02504 2.05345 A1 2.03035 -0.00081 0.00000 -0.00491 -0.00491 2.02543 A2 2.12689 0.00078 0.00000 0.00474 0.00474 2.13163 A3 2.12594 0.00003 0.00000 0.00018 0.00018 2.12612 A4 2.08913 -0.00051 0.00000 -0.00173 -0.00173 2.08740 A5 2.17738 0.00172 0.00000 0.00764 0.00764 2.18501 A6 2.01654 -0.00121 0.00000 -0.00592 -0.00592 2.01062 A7 1.92536 -0.00127 0.00000 -0.00438 -0.00443 1.92093 A8 1.91308 -0.00048 0.00000 0.00109 0.00109 1.91417 A9 1.94383 0.00339 0.00000 0.01799 0.01795 1.96178 A10 1.87942 -0.00004 0.00000 -0.01010 -0.01013 1.86930 A11 1.90241 -0.00041 0.00000 0.00088 0.00085 1.90325 A12 1.89839 -0.00131 0.00000 -0.00646 -0.00650 1.89188 A13 1.89839 -0.00131 0.00000 -0.00646 -0.00650 1.89188 A14 1.90241 -0.00041 0.00000 0.00088 0.00085 1.90325 A15 1.94383 0.00339 0.00000 0.01799 0.01795 1.96178 A16 1.87942 -0.00004 0.00000 -0.01010 -0.01013 1.86930 A17 1.91308 -0.00048 0.00000 0.00109 0.00109 1.91417 A18 1.92536 -0.00127 0.00000 -0.00438 -0.00443 1.92093 A19 2.01654 -0.00121 0.00000 -0.00592 -0.00592 2.01062 A20 2.17738 0.00172 0.00000 0.00764 0.00764 2.18501 A21 2.08913 -0.00051 0.00000 -0.00173 -0.00173 2.08740 A22 2.12594 0.00003 0.00000 0.00018 0.00018 2.12612 A23 2.12689 0.00078 0.00000 0.00474 0.00474 2.13163 A24 2.03035 -0.00081 0.00000 -0.00491 -0.00491 2.02543 D1 -0.00372 0.00004 0.00000 0.00088 0.00088 -0.00284 D2 -3.12670 0.00007 0.00000 0.00224 0.00224 -3.12446 D3 3.14101 0.00004 0.00000 0.00093 0.00093 -3.14124 D4 0.01804 0.00008 0.00000 0.00229 0.00229 0.02033 D5 -0.10539 -0.00056 0.00000 0.00140 0.00140 -0.10399 D6 -2.17201 0.00055 0.00000 0.01576 0.01578 -2.15623 D7 2.00955 0.00033 0.00000 0.01157 0.01154 2.02109 D8 3.05412 -0.00053 0.00000 0.00267 0.00268 3.05680 D9 0.98750 0.00058 0.00000 0.01704 0.01706 1.00456 D10 -1.11412 0.00036 0.00000 0.01284 0.01282 -1.10131 D11 0.97680 -0.00047 0.00000 -0.01031 -0.01032 0.96648 D12 -1.06784 0.00054 0.00000 0.00491 0.00490 -1.06294 D13 3.08706 0.00020 0.00000 -0.00188 -0.00193 3.08513 D14 3.10509 -0.00013 0.00000 -0.00352 -0.00350 3.10159 D15 1.06045 0.00088 0.00000 0.01170 0.01172 1.07217 D16 -1.06784 0.00054 0.00000 0.00491 0.00490 -1.06294 D17 -1.13346 -0.00115 0.00000 -0.01874 -0.01871 -1.15217 D18 3.10509 -0.00013 0.00000 -0.00352 -0.00350 3.10159 D19 0.97680 -0.00047 0.00000 -0.01031 -0.01032 0.96648 D20 -1.11412 0.00036 0.00000 0.01284 0.01282 -1.10131 D21 2.00955 0.00033 0.00000 0.01157 0.01154 2.02109 D22 0.98750 0.00058 0.00000 0.01704 0.01706 1.00456 D23 -2.17201 0.00055 0.00000 0.01576 0.01578 -2.15623 D24 3.05412 -0.00053 0.00000 0.00267 0.00268 3.05680 D25 -0.10539 -0.00056 0.00000 0.00140 0.00140 -0.10399 D26 0.01804 0.00008 0.00000 0.00229 0.00229 0.02033 D27 -3.12670 0.00007 0.00000 0.00224 0.00224 -3.12446 D28 3.14101 0.00004 0.00000 0.00093 0.00093 -3.14124 D29 -0.00372 0.00004 0.00000 0.00088 0.00088 -0.00284 Item Value Threshold Converged? Maximum Force 0.028986 0.000450 NO RMS Force 0.006202 0.000300 NO Maximum Displacement 0.091198 0.001800 NO RMS Displacement 0.031233 0.001200 NO Predicted change in Energy=-2.730461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016126 0.018743 0.034873 2 1 0 0.013930 0.019599 1.121508 3 1 0 0.994538 0.030366 -0.440959 4 6 0 -1.117324 0.007674 -0.680278 5 1 0 -2.079782 -0.003517 -0.165213 6 6 0 -1.194823 -0.015428 -2.189587 7 1 0 -0.191270 0.085016 -2.619237 8 1 0 -1.785537 0.842563 -2.543278 9 6 0 -1.851599 -1.321538 -2.730827 10 1 0 -2.840366 -1.433123 -2.261703 11 1 0 -1.247729 -2.181593 -2.418653 12 6 0 -2.000270 -1.311007 -4.234936 13 1 0 -2.657159 -0.534571 -4.631654 14 6 0 -1.382289 -2.149739 -5.078085 15 1 0 -0.720384 -2.936517 -4.722132 16 1 0 -1.513597 -2.087506 -6.154964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086638 0.000000 3 H 1.088045 1.844726 0.000000 4 C 1.340251 2.127513 2.125500 0.000000 5 H 2.105555 2.457604 3.086848 1.091669 0.000000 6 C 2.532941 3.525005 2.802339 1.511475 2.209386 7 H 2.663025 3.746940 2.480730 2.150144 3.097830 8 H 3.251390 4.164854 3.578859 2.148097 2.541186 9 C 3.596366 4.485458 3.895079 2.551611 2.893376 10 H 3.942300 4.658704 4.490368 2.746940 2.649063 11 H 3.529673 4.355429 3.719112 2.798543 3.242579 12 C 4.905645 5.875287 5.016215 3.892827 4.275336 13 H 5.406393 6.367157 5.587125 4.275336 4.534807 14 C 5.727148 6.714940 5.648461 4.905645 5.406393 15 H 5.648461 6.589839 5.483776 5.016215 5.587125 16 H 6.714940 7.727889 6.589839 5.875287 6.367157 6 7 8 9 10 6 C 0.000000 7 H 1.096269 0.000000 8 H 1.100086 1.766729 0.000000 9 C 1.558916 2.178885 2.173217 0.000000 10 H 2.173217 3.074132 2.524024 1.100086 0.000000 11 H 2.178885 2.508756 3.074132 1.096269 1.766729 12 C 2.551611 2.798543 2.746940 1.511475 2.148097 13 H 2.893376 3.242579 2.649063 2.209386 2.541186 14 C 3.596366 3.529673 3.942300 2.532941 3.251390 15 H 3.895079 3.719112 4.490368 2.802339 3.578859 16 H 4.485458 4.355429 4.658704 3.525005 4.164854 11 12 13 14 15 11 H 0.000000 12 C 2.150144 0.000000 13 H 3.097830 1.091669 0.000000 14 C 2.663025 1.340251 2.105555 0.000000 15 H 2.480730 2.125500 3.086848 1.088045 0.000000 16 H 3.746940 2.127513 2.457604 1.086638 1.844726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492960 2.820824 0.621374 2 1 0 -1.137070 3.692850 0.547383 3 1 0 0.099369 2.740087 1.530478 4 6 0 -0.426757 1.899054 -0.349311 5 1 0 -1.037099 2.016319 -1.246793 6 6 0 0.426757 0.652253 -0.309866 7 1 0 1.065553 0.661862 0.581006 8 1 0 1.092681 0.631445 -1.185253 9 6 0 -0.426757 -0.652253 -0.309866 10 1 0 -1.092681 -0.631445 -1.185253 11 1 0 -1.065553 -0.661862 0.581006 12 6 0 0.426757 -1.899054 -0.349311 13 1 0 1.037099 -2.016319 -1.246793 14 6 0 0.492960 -2.820824 0.621374 15 1 0 -0.099369 -2.740087 1.530478 16 1 0 1.137070 -3.692850 0.547383 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3009714 1.3872637 1.3435574 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0367091268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 4626896. 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) = -234.559676260 A.U. after 12 cycles Convg = 0.9918D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001753271 0.000123861 -0.000729036 2 1 -0.000439377 0.000153551 -0.000406990 3 1 -0.000388754 -0.000074700 -0.000339347 4 6 0.001370209 -0.000172210 -0.001260612 5 1 0.000371957 -0.000187888 0.000736700 6 6 -0.000103913 -0.001984077 0.002394159 7 1 0.000287747 0.000263817 -0.000489406 8 1 0.000022641 0.000610297 -0.000368746 9 6 0.001176170 0.001477367 -0.002472523 10 1 -0.000411381 -0.000426592 0.000397156 11 1 0.000035930 -0.000416775 0.000465751 12 6 0.001142644 -0.001015273 0.001076965 13 1 0.000290402 -0.000125119 -0.000785107 14 6 -0.001109241 0.001228859 0.000938236 15 1 -0.000146225 0.000327512 0.000378445 16 1 -0.000345537 0.000217371 0.000464354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472523 RMS 0.000891343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002968613 RMS 0.000718614 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= 9.21D-01 RLast= 1.21D-01 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00230 0.00647 0.00648 0.01718 0.01719 Eigenvalues --- 0.03199 0.03199 0.03199 0.03200 0.04075 Eigenvalues --- 0.04077 0.05385 0.05418 0.09269 0.09269 Eigenvalues --- 0.12801 0.12806 0.15978 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.21948 0.21957 Eigenvalues --- 0.22000 0.22096 0.27573 0.31199 0.31463 Eigenvalues --- 0.34668 0.35175 0.35436 0.35559 0.36343 Eigenvalues --- 0.36355 0.36656 0.36688 0.36806 0.37132 Eigenvalues --- 0.62919 0.681721000.000001000.000001000.00000 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=-1.07484019D-04. Quartic linear search produced a step of -0.05188. Iteration 1 RMS(Cart)= 0.01655661 RMS(Int)= 0.00007686 Iteration 2 RMS(Cart)= 0.00013083 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05345 -0.00041 -0.00130 0.00066 -0.00063 2.05281 R2 2.05611 -0.00020 -0.00132 0.00122 -0.00010 2.05600 R3 2.53271 -0.00297 -0.00237 -0.00133 -0.00370 2.52901 R4 2.06296 0.00002 -0.00143 0.00194 0.00051 2.06347 R5 2.85627 -0.00204 -0.00025 -0.00582 -0.00607 2.85020 R6 2.07165 0.00048 -0.00124 0.00291 0.00167 2.07332 R7 2.07886 0.00058 -0.00129 0.00327 0.00198 2.08084 R8 2.94592 -0.00149 -0.00065 -0.00429 -0.00494 2.94099 R9 2.07886 0.00058 -0.00129 0.00327 0.00198 2.08084 R10 2.07165 0.00048 -0.00124 0.00291 0.00167 2.07332 R11 2.85627 -0.00204 -0.00025 -0.00582 -0.00607 2.85020 R12 2.06296 0.00002 -0.00143 0.00194 0.00051 2.06347 R13 2.53271 -0.00297 -0.00237 -0.00133 -0.00370 2.52901 R14 2.05611 -0.00020 -0.00132 0.00122 -0.00010 2.05600 R15 2.05345 -0.00041 -0.00130 0.00066 -0.00063 2.05281 A1 2.02543 0.00063 0.00025 0.00338 0.00363 2.02906 A2 2.13163 -0.00027 -0.00025 -0.00131 -0.00156 2.13007 A3 2.12612 -0.00035 -0.00001 -0.00207 -0.00208 2.12404 A4 2.08740 -0.00065 0.00009 -0.00427 -0.00418 2.08322 A5 2.18501 -0.00039 -0.00040 -0.00116 -0.00155 2.18346 A6 2.01062 0.00104 0.00031 0.00549 0.00579 2.01641 A7 1.92093 0.00022 0.00023 0.00286 0.00309 1.92402 A8 1.91417 0.00000 -0.00006 -0.00060 -0.00065 1.91352 A9 1.96178 -0.00009 -0.00093 0.00162 0.00068 1.96247 A10 1.86930 -0.00024 0.00053 -0.00443 -0.00390 1.86540 A11 1.90325 0.00006 -0.00004 0.00133 0.00128 1.90453 A12 1.89188 0.00004 0.00034 -0.00113 -0.00079 1.89109 A13 1.89188 0.00004 0.00034 -0.00113 -0.00079 1.89109 A14 1.90325 0.00006 -0.00004 0.00133 0.00128 1.90453 A15 1.96178 -0.00009 -0.00093 0.00162 0.00068 1.96247 A16 1.86930 -0.00024 0.00053 -0.00443 -0.00390 1.86540 A17 1.91417 0.00000 -0.00006 -0.00060 -0.00065 1.91352 A18 1.92093 0.00022 0.00023 0.00286 0.00309 1.92402 A19 2.01062 0.00104 0.00031 0.00549 0.00579 2.01641 A20 2.18501 -0.00039 -0.00040 -0.00116 -0.00155 2.18346 A21 2.08740 -0.00065 0.00009 -0.00427 -0.00418 2.08322 A22 2.12612 -0.00035 -0.00001 -0.00207 -0.00208 2.12404 A23 2.13163 -0.00027 -0.00025 -0.00131 -0.00156 2.13007 A24 2.02543 0.00063 0.00025 0.00338 0.00363 2.02906 D1 -0.00284 -0.00010 -0.00005 -0.00195 -0.00200 -0.00484 D2 -3.12446 -0.00018 -0.00012 -0.00605 -0.00616 -3.13062 D3 -3.14124 -0.00002 -0.00005 0.00034 0.00028 -3.14096 D4 0.02033 -0.00010 -0.00012 -0.00377 -0.00388 0.01644 D5 -0.10399 0.00004 -0.00007 0.01587 0.01580 -0.08820 D6 -2.15623 0.00020 -0.00082 0.01992 0.01911 -2.13712 D7 2.02109 0.00021 -0.00060 0.02070 0.02011 2.04120 D8 3.05680 -0.00003 -0.00014 0.01202 0.01187 3.06867 D9 1.00456 0.00014 -0.00088 0.01607 0.01518 1.01974 D10 -1.10131 0.00014 -0.00067 0.01685 0.01618 -1.08512 D11 0.96648 -0.00020 0.00054 -0.01490 -0.01436 0.95212 D12 -1.06294 0.00004 -0.00025 -0.00973 -0.00999 -1.07293 D13 3.08513 -0.00023 0.00010 -0.01539 -0.01529 3.06984 D14 3.10159 0.00007 0.00018 -0.00924 -0.00906 3.09253 D15 1.07217 0.00031 -0.00061 -0.00408 -0.00468 1.06748 D16 -1.06294 0.00004 -0.00025 -0.00973 -0.00999 -1.07293 D17 -1.15217 -0.00017 0.00097 -0.01441 -0.01344 -1.16561 D18 3.10159 0.00007 0.00018 -0.00924 -0.00906 3.09253 D19 0.96648 -0.00020 0.00054 -0.01490 -0.01436 0.95212 D20 -1.10131 0.00014 -0.00067 0.01685 0.01618 -1.08512 D21 2.02109 0.00021 -0.00060 0.02070 0.02011 2.04120 D22 1.00456 0.00014 -0.00088 0.01607 0.01518 1.01974 D23 -2.15623 0.00020 -0.00082 0.01992 0.01911 -2.13712 D24 3.05680 -0.00003 -0.00014 0.01202 0.01187 3.06867 D25 -0.10399 0.00004 -0.00007 0.01587 0.01580 -0.08820 D26 0.02033 -0.00010 -0.00012 -0.00377 -0.00388 0.01644 D27 -3.12446 -0.00018 -0.00012 -0.00605 -0.00616 -3.13062 D28 -3.14124 -0.00002 -0.00005 0.00034 0.00028 -3.14096 D29 -0.00284 -0.00010 -0.00005 -0.00195 -0.00200 -0.00484 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.046805 0.001800 NO RMS Displacement 0.016568 0.001200 NO Predicted change in Energy=-6.322530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008331 0.029947 0.039659 2 1 0 -0.002206 0.035464 1.125897 3 1 0 0.988295 0.055134 -0.432313 4 6 0 -1.118818 0.000103 -0.681224 5 1 0 -2.082213 -0.024021 -0.167785 6 6 0 -1.184398 -0.022944 -2.187883 7 1 0 -0.178160 0.078844 -2.613170 8 1 0 -1.771342 0.837171 -2.545921 9 6 0 -1.839475 -1.324678 -2.734179 10 1 0 -2.826992 -1.440760 -2.261075 11 1 0 -1.235472 -2.187408 -2.426573 12 6 0 -1.995271 -1.305093 -4.234245 13 1 0 -2.642607 -0.519796 -4.629968 14 6 0 -1.396371 -2.150605 -5.081273 15 1 0 -0.744385 -2.946993 -4.728568 16 1 0 -1.536454 -2.084945 -6.156502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086302 0.000000 3 H 1.087989 1.846482 0.000000 4 C 1.338293 2.124561 2.122477 0.000000 5 H 2.101504 2.450220 3.082897 1.091939 0.000000 6 C 2.527320 3.518824 2.794408 1.508261 2.210626 7 H 2.659826 3.743456 2.473321 2.150221 3.100952 8 H 3.240999 4.153892 3.562936 2.145592 2.548298 9 C 3.597719 4.486171 3.898558 2.547355 2.887388 10 H 3.936422 4.650831 4.487593 2.736764 2.635092 11 H 3.542035 4.368312 3.735132 2.800903 3.240268 12 C 4.905406 5.873714 5.020614 3.885313 4.264364 13 H 5.397694 6.356886 5.579811 4.264364 4.524479 14 C 5.740378 6.726927 5.671397 4.905406 5.397694 15 H 5.671397 6.612158 5.520213 5.020614 5.579811 16 H 6.726927 7.738436 6.612158 5.873714 6.356886 6 7 8 9 10 6 C 0.000000 7 H 1.097153 0.000000 8 H 1.101132 1.765732 0.000000 9 C 1.556303 2.178185 2.171100 0.000000 10 H 2.171100 3.074001 2.526758 1.101132 0.000000 11 H 2.178185 2.507713 3.074001 1.097153 1.765732 12 C 2.547355 2.800903 2.736764 1.508261 2.145592 13 H 2.887388 3.240268 2.635092 2.210626 2.548298 14 C 3.597719 3.542035 3.936422 2.527320 3.240999 15 H 3.898558 3.735132 4.487593 2.794408 3.562936 16 H 4.486171 4.368312 4.650831 3.518824 4.153892 11 12 13 14 15 11 H 0.000000 12 C 2.150221 0.000000 13 H 3.100952 1.091939 0.000000 14 C 2.659826 1.338293 2.101504 0.000000 15 H 2.473321 2.122477 3.082897 1.087989 0.000000 16 H 3.743456 2.124561 2.450220 1.086302 1.846482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479955 2.829775 0.608746 2 1 0 -1.119875 3.703610 0.525269 3 1 0 0.120408 2.757479 1.513212 4 6 0 -0.425653 1.895451 -0.347872 5 1 0 -1.044558 2.006645 -1.240578 6 6 0 0.425653 0.651413 -0.297872 7 1 0 1.063737 0.663792 0.594562 8 1 0 1.096815 0.626996 -1.170477 9 6 0 -0.425653 -0.651413 -0.297872 10 1 0 -1.096815 -0.626996 -1.170477 11 1 0 -1.063737 -0.663792 0.594562 12 6 0 0.425653 -1.895451 -0.347872 13 1 0 1.044558 -2.006645 -1.240578 14 6 0 0.479955 -2.829775 0.608746 15 1 0 -0.120408 -2.757479 1.513212 16 1 0 1.119875 -3.703610 0.525269 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5406691 1.3844051 1.3437427 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2463263403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 4626896. 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) = -234.559754096 A.U. after 10 cycles Convg = 0.9409D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022993 0.000214841 0.000241204 2 1 -0.000070473 0.000012889 -0.000202335 3 1 -0.000190998 -0.000073453 -0.000000118 4 6 0.000225331 0.000098394 -0.000494005 5 1 0.000188089 -0.000169829 0.000053157 6 6 -0.000406382 -0.000723211 0.000809900 7 1 -0.000040312 0.000092308 0.000005186 8 1 0.000127135 0.000205358 -0.000175814 9 6 0.000204848 0.000818449 -0.000795171 10 1 -0.000057239 -0.000238388 0.000170706 11 1 -0.000096931 -0.000027452 0.000004844 12 6 0.000124541 -0.000263732 0.000468435 13 1 0.000242396 -0.000033603 -0.000084618 14 6 -0.000179523 -0.000140870 -0.000229764 15 1 -0.000063390 0.000193668 0.000018709 16 1 -0.000030086 0.000034631 0.000209684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818449 RMS 0.000289244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392998 RMS 0.000144816 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= 1.23D+00 RLast= 7.05D-02 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00236 0.00485 0.00648 0.01712 0.01714 Eigenvalues --- 0.03158 0.03199 0.03199 0.03217 0.04063 Eigenvalues --- 0.04126 0.05106 0.05414 0.09280 0.09286 Eigenvalues --- 0.12810 0.12821 0.15646 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21848 0.21949 Eigenvalues --- 0.22000 0.22711 0.27585 0.30989 0.31463 Eigenvalues --- 0.34756 0.35175 0.35559 0.35599 0.36355 Eigenvalues --- 0.36387 0.36656 0.36693 0.36806 0.36863 Eigenvalues --- 0.62919 0.694501000.000001000.000001000.00000 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=-2.44187280D-05. Quartic linear search produced a step of 0.33367. Iteration 1 RMS(Cart)= 0.01630858 RMS(Int)= 0.00012474 Iteration 2 RMS(Cart)= 0.00018557 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05281 -0.00020 -0.00021 -0.00044 -0.00065 2.05216 R2 2.05600 -0.00017 -0.00003 -0.00041 -0.00045 2.05555 R3 2.52901 -0.00018 -0.00123 0.00055 -0.00068 2.52832 R4 2.06347 -0.00014 0.00017 -0.00036 -0.00019 2.06328 R5 2.85020 -0.00039 -0.00203 -0.00076 -0.00279 2.84741 R6 2.07332 -0.00003 0.00056 -0.00016 0.00039 2.07371 R7 2.08084 0.00015 0.00066 0.00049 0.00115 2.08199 R8 2.94099 -0.00026 -0.00165 -0.00048 -0.00212 2.93886 R9 2.08084 0.00015 0.00066 0.00049 0.00115 2.08199 R10 2.07332 -0.00003 0.00056 -0.00016 0.00039 2.07371 R11 2.85020 -0.00039 -0.00203 -0.00076 -0.00279 2.84741 R12 2.06347 -0.00014 0.00017 -0.00036 -0.00019 2.06328 R13 2.52901 -0.00018 -0.00123 0.00055 -0.00068 2.52832 R14 2.05600 -0.00017 -0.00003 -0.00041 -0.00045 2.05555 R15 2.05281 -0.00020 -0.00021 -0.00044 -0.00065 2.05216 A1 2.02906 0.00011 0.00121 0.00034 0.00155 2.03061 A2 2.13007 -0.00004 -0.00052 -0.00008 -0.00060 2.12947 A3 2.12404 -0.00007 -0.00069 -0.00025 -0.00094 2.12310 A4 2.08322 -0.00022 -0.00139 -0.00105 -0.00245 2.08077 A5 2.18346 0.00017 -0.00052 0.00130 0.00078 2.18424 A6 2.01641 0.00005 0.00193 -0.00026 0.00168 2.01808 A7 1.92402 -0.00017 0.00103 -0.00169 -0.00066 1.92335 A8 1.91352 -0.00003 -0.00022 0.00078 0.00057 1.91408 A9 1.96247 0.00034 0.00023 0.00285 0.00307 1.96554 A10 1.86540 -0.00006 -0.00130 -0.00234 -0.00364 1.86176 A11 1.90453 0.00000 0.00043 0.00034 0.00077 1.90530 A12 1.89109 -0.00011 -0.00026 -0.00019 -0.00045 1.89064 A13 1.89109 -0.00011 -0.00026 -0.00019 -0.00045 1.89064 A14 1.90453 0.00000 0.00043 0.00034 0.00077 1.90530 A15 1.96247 0.00034 0.00023 0.00285 0.00307 1.96554 A16 1.86540 -0.00006 -0.00130 -0.00234 -0.00364 1.86176 A17 1.91352 -0.00003 -0.00022 0.00078 0.00057 1.91408 A18 1.92402 -0.00017 0.00103 -0.00169 -0.00066 1.92335 A19 2.01641 0.00005 0.00193 -0.00026 0.00168 2.01808 A20 2.18346 0.00017 -0.00052 0.00130 0.00078 2.18424 A21 2.08322 -0.00022 -0.00139 -0.00105 -0.00245 2.08077 A22 2.12404 -0.00007 -0.00069 -0.00025 -0.00094 2.12310 A23 2.13007 -0.00004 -0.00052 -0.00008 -0.00060 2.12947 A24 2.02906 0.00011 0.00121 0.00034 0.00155 2.03061 D1 -0.00484 -0.00001 -0.00067 -0.00009 -0.00075 -0.00559 D2 -3.13062 -0.00002 -0.00206 0.00012 -0.00193 -3.13255 D3 -3.14096 -0.00006 0.00009 -0.00235 -0.00226 3.13997 D4 0.01644 -0.00006 -0.00130 -0.00214 -0.00343 0.01301 D5 -0.08820 -0.00002 0.00527 0.01370 0.01897 -0.06923 D6 -2.13712 0.00018 0.00638 0.01708 0.02346 -2.11366 D7 2.04120 0.00011 0.00671 0.01490 0.02161 2.06281 D8 3.06867 -0.00002 0.00396 0.01391 0.01786 3.08653 D9 1.01974 0.00017 0.00507 0.01729 0.02235 1.04209 D10 -1.08512 0.00010 0.00540 0.01511 0.02050 -1.06462 D11 0.95212 -0.00004 -0.00479 0.00508 0.00029 0.95241 D12 -1.07293 0.00009 -0.00333 0.00778 0.00444 -1.06849 D13 3.06984 0.00007 -0.00510 0.00776 0.00266 3.07250 D14 3.09253 -0.00002 -0.00302 0.00510 0.00207 3.09460 D15 1.06748 0.00011 -0.00156 0.00779 0.00623 1.07371 D16 -1.07293 0.00009 -0.00333 0.00778 0.00444 -1.06849 D17 -1.16561 -0.00016 -0.00448 0.00240 -0.00208 -1.16769 D18 3.09253 -0.00002 -0.00302 0.00510 0.00207 3.09460 D19 0.95212 -0.00004 -0.00479 0.00508 0.00029 0.95241 D20 -1.08512 0.00010 0.00540 0.01511 0.02050 -1.06462 D21 2.04120 0.00011 0.00671 0.01490 0.02161 2.06281 D22 1.01974 0.00017 0.00507 0.01729 0.02235 1.04209 D23 -2.13712 0.00018 0.00638 0.01708 0.02346 -2.11366 D24 3.06867 -0.00002 0.00396 0.01391 0.01786 3.08653 D25 -0.08820 -0.00002 0.00527 0.01370 0.01897 -0.06923 D26 0.01644 -0.00006 -0.00130 -0.00214 -0.00343 0.01301 D27 -3.13062 -0.00002 -0.00206 0.00012 -0.00193 -3.13255 D28 -3.14096 -0.00006 0.00009 -0.00235 -0.00226 3.13997 D29 -0.00484 -0.00001 -0.00067 -0.00009 -0.00075 -0.00559 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.061024 0.001800 NO RMS Displacement 0.016317 0.001200 NO Predicted change in Energy=-1.757437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007760 0.041930 0.043625 2 1 0 -0.004484 0.043851 1.129511 3 1 0 0.986811 0.087427 -0.428174 4 6 0 -1.117597 -0.008994 -0.678204 5 1 0 -2.079358 -0.055290 -0.163433 6 6 0 -1.182581 -0.026395 -2.183488 7 1 0 -0.176027 0.079880 -2.607466 8 1 0 -1.768154 0.836323 -2.539379 9 6 0 -1.836203 -1.323632 -2.738946 10 1 0 -2.825117 -1.442304 -2.267988 11 1 0 -1.235609 -2.189388 -2.432423 12 6 0 -1.987866 -1.300072 -4.237895 13 1 0 -2.617279 -0.501845 -4.636379 14 6 0 -1.406419 -2.157570 -5.084462 15 1 0 -0.770649 -2.966172 -4.730679 16 1 0 -1.544764 -2.088328 -6.159344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085957 0.000000 3 H 1.087752 1.846875 0.000000 4 C 1.337931 2.123594 2.121401 0.000000 5 H 2.099616 2.446761 3.080884 1.091841 0.000000 6 C 2.526185 3.516933 2.792909 1.506786 2.210355 7 H 2.657725 3.741086 2.470134 2.148605 3.100683 8 H 3.233703 4.147204 3.550755 2.145170 2.556744 9 C 3.606614 4.493348 3.911542 2.547808 2.881161 10 H 3.946099 4.659145 4.500642 2.738141 2.628520 11 H 3.557466 4.380685 3.760325 2.800952 3.227167 12 C 4.910694 5.877839 5.028701 3.885312 4.261349 13 H 5.393419 6.353738 5.571866 4.261349 4.527253 14 C 5.756300 6.739818 5.696365 4.910694 5.393419 15 H 5.696365 6.632426 5.560996 5.028701 5.571866 16 H 6.739818 7.748939 6.632426 5.877839 6.353738 6 7 8 9 10 6 C 0.000000 7 H 1.097362 0.000000 8 H 1.101742 1.764004 0.000000 9 C 1.555179 2.177917 2.170222 0.000000 10 H 2.170222 3.074080 2.526453 1.101742 0.000000 11 H 2.177917 2.510564 3.074080 1.097362 1.764004 12 C 2.547808 2.800952 2.738141 1.506786 2.145170 13 H 2.881161 3.227167 2.628520 2.210355 2.556744 14 C 3.606614 3.557466 3.946099 2.526185 3.233703 15 H 3.911542 3.760325 4.500642 2.792909 3.550755 16 H 4.493348 4.380685 4.659145 3.516933 4.147204 11 12 13 14 15 11 H 0.000000 12 C 2.148605 0.000000 13 H 3.100683 1.091841 0.000000 14 C 2.657725 1.337931 2.099616 0.000000 15 H 2.470134 2.121401 3.080884 1.087752 0.000000 16 H 3.741086 2.123594 2.446761 1.085957 1.846875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459269 2.841271 0.602488 2 1 0 -1.097810 3.715687 0.519028 3 1 0 0.155537 2.776144 1.497460 4 6 0 -0.424327 1.895748 -0.343465 5 1 0 -1.059532 2.000349 -1.225332 6 6 0 0.424327 0.651608 -0.295425 7 1 0 1.065155 0.664213 0.595296 8 1 0 1.096473 0.627287 -1.168043 9 6 0 -0.424327 -0.651608 -0.295425 10 1 0 -1.096473 -0.627287 -1.168043 11 1 0 -1.065155 -0.664213 0.595296 12 6 0 0.424327 -1.895748 -0.343465 13 1 0 1.059532 -2.000349 -1.225332 14 6 0 0.459269 -2.841271 0.602488 15 1 0 -0.155537 -2.776144 1.497460 16 1 0 1.097810 -3.715687 0.519028 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6783178 1.3790934 1.3406220 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2423769557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 4626896. 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) = -234.559775936 A.U. after 11 cycles Convg = 0.3509D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289057 0.000088776 0.000105647 2 1 0.000038011 0.000028371 0.000003743 3 1 0.000019261 -0.000012677 0.000067886 4 6 -0.000210152 -0.000055644 0.000164248 5 1 -0.000034491 -0.000069577 -0.000107369 6 6 -0.000164371 0.000050299 -0.000379497 7 1 -0.000013733 -0.000051560 0.000066139 8 1 0.000052586 -0.000023971 0.000050462 9 6 -0.000096736 0.000073091 0.000398580 10 1 0.000045450 -0.000022357 -0.000057627 11 1 0.000023172 0.000047099 -0.000066829 12 6 -0.000108668 0.000206307 -0.000140948 13 1 0.000044641 0.000064780 0.000106627 14 6 0.000100610 -0.000272919 -0.000134125 15 1 0.000013768 -0.000002931 -0.000070300 16 1 0.000001594 -0.000047087 -0.000006638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398580 RMS 0.000127225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000390800 RMS 0.000090903 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= 1.24D+00 RLast= 7.40D-02 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00236 0.00298 0.00648 0.01709 0.01709 Eigenvalues --- 0.03145 0.03199 0.03199 0.03223 0.04037 Eigenvalues --- 0.04109 0.05405 0.05435 0.09296 0.09315 Eigenvalues --- 0.12834 0.12868 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.17032 0.21944 0.21945 Eigenvalues --- 0.22000 0.22567 0.27462 0.31463 0.33457 Eigenvalues --- 0.35175 0.35211 0.35559 0.35883 0.36355 Eigenvalues --- 0.36504 0.36656 0.36772 0.36806 0.37693 Eigenvalues --- 0.62919 0.716081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.64991424D-06. Quartic linear search produced a step of 0.32037. Iteration 1 RMS(Cart)= 0.01135799 RMS(Int)= 0.00005580 Iteration 2 RMS(Cart)= 0.00008614 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05216 0.00000 -0.00021 0.00011 -0.00010 2.05206 R2 2.05555 -0.00001 -0.00014 0.00008 -0.00006 2.05549 R3 2.52832 0.00039 -0.00022 0.00059 0.00038 2.52870 R4 2.06328 -0.00002 -0.00006 0.00010 0.00004 2.06332 R5 2.84741 0.00024 -0.00089 0.00074 -0.00016 2.84726 R6 2.07371 -0.00004 0.00013 0.00003 0.00016 2.07387 R7 2.08199 -0.00006 0.00037 -0.00013 0.00024 2.08223 R8 2.93886 -0.00006 -0.00068 -0.00046 -0.00114 2.93772 R9 2.08199 -0.00006 0.00037 -0.00013 0.00024 2.08223 R10 2.07371 -0.00004 0.00013 0.00003 0.00016 2.07387 R11 2.84741 0.00024 -0.00089 0.00074 -0.00016 2.84726 R12 2.06328 -0.00002 -0.00006 0.00010 0.00004 2.06332 R13 2.52832 0.00039 -0.00022 0.00059 0.00038 2.52870 R14 2.05555 -0.00001 -0.00014 0.00008 -0.00006 2.05549 R15 2.05216 0.00000 -0.00021 0.00011 -0.00010 2.05206 A1 2.03061 -0.00007 0.00050 -0.00044 0.00006 2.03067 A2 2.12947 0.00001 -0.00019 -0.00002 -0.00022 2.12925 A3 2.12310 0.00007 -0.00030 0.00046 0.00016 2.12326 A4 2.08077 0.00009 -0.00078 0.00069 -0.00009 2.08068 A5 2.18424 0.00006 0.00025 0.00004 0.00029 2.18453 A6 2.01808 -0.00014 0.00054 -0.00071 -0.00017 2.01791 A7 1.92335 -0.00004 -0.00021 -0.00008 -0.00029 1.92306 A8 1.91408 -0.00002 0.00018 -0.00045 -0.00027 1.91381 A9 1.96554 0.00003 0.00098 -0.00032 0.00067 1.96620 A10 1.86176 0.00002 -0.00117 0.00052 -0.00064 1.86112 A11 1.90530 0.00002 0.00025 0.00035 0.00059 1.90589 A12 1.89064 0.00000 -0.00015 0.00003 -0.00011 1.89053 A13 1.89064 0.00000 -0.00015 0.00003 -0.00011 1.89053 A14 1.90530 0.00002 0.00025 0.00035 0.00059 1.90589 A15 1.96554 0.00003 0.00098 -0.00032 0.00067 1.96620 A16 1.86176 0.00002 -0.00117 0.00052 -0.00064 1.86112 A17 1.91408 -0.00002 0.00018 -0.00045 -0.00027 1.91381 A18 1.92335 -0.00004 -0.00021 -0.00008 -0.00029 1.92306 A19 2.01808 -0.00014 0.00054 -0.00071 -0.00017 2.01791 A20 2.18424 0.00006 0.00025 0.00004 0.00029 2.18453 A21 2.08077 0.00009 -0.00078 0.00069 -0.00009 2.08068 A22 2.12310 0.00007 -0.00030 0.00046 0.00016 2.12326 A23 2.12947 0.00001 -0.00019 -0.00002 -0.00022 2.12925 A24 2.03061 -0.00007 0.00050 -0.00044 0.00006 2.03067 D1 -0.00559 -0.00001 -0.00024 -0.00028 -0.00052 -0.00612 D2 -3.13255 -0.00003 -0.00062 -0.00200 -0.00262 -3.13517 D3 3.13997 0.00000 -0.00072 0.00064 -0.00008 3.13989 D4 0.01301 -0.00002 -0.00110 -0.00108 -0.00218 0.01083 D5 -0.06923 0.00005 0.00608 0.00815 0.01423 -0.05500 D6 -2.11366 0.00006 0.00752 0.00783 0.01535 -2.09832 D7 2.06281 0.00006 0.00692 0.00831 0.01524 2.07805 D8 3.08653 0.00003 0.00572 0.00647 0.01219 3.09873 D9 1.04209 0.00004 0.00716 0.00615 0.01331 1.05541 D10 -1.06462 0.00004 0.00657 0.00664 0.01321 -1.05141 D11 0.95241 0.00002 0.00009 -0.00049 -0.00040 0.95201 D12 -1.06849 -0.00001 0.00142 -0.00131 0.00011 -1.06838 D13 3.07250 0.00001 0.00085 -0.00124 -0.00039 3.07211 D14 3.09460 0.00000 0.00066 -0.00056 0.00010 3.09471 D15 1.07371 -0.00004 0.00200 -0.00138 0.00061 1.07432 D16 -1.06849 -0.00001 0.00142 -0.00131 0.00011 -1.06838 D17 -1.16769 0.00003 -0.00067 0.00026 -0.00041 -1.16810 D18 3.09460 0.00000 0.00066 -0.00056 0.00010 3.09471 D19 0.95241 0.00002 0.00009 -0.00049 -0.00040 0.95201 D20 -1.06462 0.00004 0.00657 0.00664 0.01321 -1.05141 D21 2.06281 0.00006 0.00692 0.00831 0.01524 2.07805 D22 1.04209 0.00004 0.00716 0.00615 0.01331 1.05541 D23 -2.11366 0.00006 0.00752 0.00783 0.01535 -2.09832 D24 3.08653 0.00003 0.00572 0.00647 0.01219 3.09873 D25 -0.06923 0.00005 0.00608 0.00815 0.01423 -0.05500 D26 0.01301 -0.00002 -0.00110 -0.00108 -0.00218 0.01083 D27 -3.13255 -0.00003 -0.00062 -0.00200 -0.00262 -3.13517 D28 3.13997 0.00000 -0.00072 0.00064 -0.00008 3.13989 D29 -0.00559 -0.00001 -0.00024 -0.00028 -0.00052 -0.00612 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.042673 0.001800 NO RMS Displacement 0.011367 0.001200 NO Predicted change in Energy=-4.302360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006706 0.050468 0.047638 2 1 0 -0.007463 0.051335 1.133451 3 1 0 0.985793 0.110008 -0.422443 4 6 0 -1.116917 -0.015118 -0.676075 5 1 0 -2.078692 -0.075341 -0.162728 6 6 0 -1.179949 -0.028984 -2.181397 7 1 0 -0.172729 0.079068 -2.603559 8 1 0 -1.764846 0.834970 -2.535792 9 6 0 -1.832807 -1.323891 -2.741478 10 1 0 -2.822426 -1.443786 -2.272013 11 1 0 -1.233378 -2.191188 -2.436735 12 6 0 -1.982981 -1.296577 -4.240431 13 1 0 -2.601520 -0.489554 -4.638284 14 6 0 -1.414126 -2.161967 -5.087835 15 1 0 -0.789341 -2.979440 -4.734970 16 1 0 -1.552860 -2.090578 -6.162473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085905 0.000000 3 H 1.087719 1.846836 0.000000 4 C 1.338130 2.123603 2.121645 0.000000 5 H 2.099754 2.446655 3.081051 1.091862 0.000000 6 C 2.526471 3.517014 2.793506 1.506704 2.210183 7 H 2.657416 3.740765 2.469898 2.148384 3.100676 8 H 3.229233 4.143165 3.543703 2.144996 2.560975 9 C 3.612733 4.498689 3.921543 2.547798 2.875637 10 H 3.951906 4.664396 4.509736 2.738041 2.621996 11 H 3.568604 4.390672 3.778571 2.801564 3.219079 12 C 4.915376 5.882019 5.036779 3.885464 4.257726 13 H 5.390022 6.350954 5.567909 4.257726 4.524988 14 C 5.769464 6.751430 5.717287 4.915376 5.390022 15 H 5.717287 6.650962 5.594076 5.036779 5.567909 16 H 6.751430 7.759288 6.650962 5.882019 6.350954 6 7 8 9 10 6 C 0.000000 7 H 1.097446 0.000000 8 H 1.101870 1.763751 0.000000 9 C 1.554574 2.177883 2.169702 0.000000 10 H 2.169702 3.074069 2.526021 1.101870 0.000000 11 H 2.177883 2.511348 3.074069 1.097446 1.763751 12 C 2.547798 2.801564 2.738041 1.506704 2.144996 13 H 2.875637 3.219079 2.621996 2.210183 2.560975 14 C 3.612733 3.568604 3.951906 2.526471 3.229233 15 H 3.921543 3.778571 4.509736 2.793506 3.543703 16 H 4.498689 4.390672 4.664396 3.517014 4.143165 11 12 13 14 15 11 H 0.000000 12 C 2.148384 0.000000 13 H 3.100676 1.091862 0.000000 14 C 2.657416 1.338130 2.099754 0.000000 15 H 2.469898 2.121645 3.081051 1.087719 0.000000 16 H 3.740765 2.123603 2.446655 1.085905 1.846836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446650 2.849945 0.597291 2 1 0 -1.083800 3.725187 0.512549 3 1 0 0.177492 2.791401 1.486196 4 6 0 -0.424020 1.895894 -0.340721 5 1 0 -1.068515 1.994281 -1.216570 6 6 0 0.424020 0.651446 -0.292425 7 1 0 1.065366 0.664615 0.598019 8 1 0 1.096353 0.627061 -1.165060 9 6 0 -0.424020 -0.651446 -0.292425 10 1 0 -1.096353 -0.627061 -1.165060 11 1 0 -1.065366 -0.664615 0.598019 12 6 0 0.424020 -1.895894 -0.340721 13 1 0 1.068515 -1.994281 -1.216570 14 6 0 0.446650 -2.849945 0.597291 15 1 0 -0.177492 -2.791401 1.486196 16 1 0 1.083800 -3.725187 0.512549 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7815209 1.3747285 1.3379676 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1945215991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 4626896. 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) = -234.559781562 A.U. after 9 cycles Convg = 0.8677D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063481 0.000058376 -0.000048233 2 1 0.000045299 -0.000006751 0.000038614 3 1 0.000023423 -0.000013304 0.000048138 4 6 -0.000033649 0.000012508 0.000332403 5 1 -0.000029095 -0.000039654 -0.000103636 6 6 -0.000021676 0.000172201 -0.000444992 7 1 -0.000037463 -0.000054171 0.000074564 8 1 0.000024716 -0.000051850 0.000082353 9 6 -0.000093134 -0.000117946 0.000453383 10 1 0.000045604 0.000018619 -0.000087493 11 1 0.000009281 0.000067488 -0.000072504 12 6 -0.000070290 0.000036609 -0.000324806 13 1 0.000024566 0.000041794 0.000103967 14 6 0.000000687 -0.000088699 0.000043543 15 1 0.000019212 -0.000006844 -0.000051254 16 1 0.000029037 -0.000028378 -0.000044047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453383 RMS 0.000127386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000271384 RMS 0.000065949 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= 1.31D+00 RLast= 4.87D-02 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00221 0.00240 0.00648 0.01709 0.01739 Eigenvalues --- 0.03145 0.03199 0.03199 0.03263 0.04031 Eigenvalues --- 0.04111 0.05402 0.05598 0.09270 0.09323 Eigenvalues --- 0.12839 0.12934 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16756 0.21944 0.21974 Eigenvalues --- 0.22000 0.22891 0.27671 0.31463 0.33439 Eigenvalues --- 0.35175 0.35280 0.35559 0.35999 0.36355 Eigenvalues --- 0.36550 0.36656 0.36806 0.36884 0.37666 Eigenvalues --- 0.62919 0.683651000.000001000.000001000.00000 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=-1.29873678D-06. Quartic linear search produced a step of 0.37141. Iteration 1 RMS(Cart)= 0.00484680 RMS(Int)= 0.00001133 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05206 0.00004 -0.00004 0.00012 0.00008 2.05215 R2 2.05549 0.00000 -0.00002 0.00001 -0.00002 2.05548 R3 2.52870 0.00013 0.00014 0.00000 0.00014 2.52883 R4 2.06332 -0.00002 0.00001 -0.00005 -0.00003 2.06329 R5 2.84726 0.00027 -0.00006 0.00075 0.00069 2.84795 R6 2.07387 -0.00007 0.00006 -0.00018 -0.00012 2.07376 R7 2.08223 -0.00008 0.00009 -0.00020 -0.00011 2.08212 R8 2.93772 0.00007 -0.00042 0.00030 -0.00012 2.93760 R9 2.08223 -0.00008 0.00009 -0.00020 -0.00011 2.08212 R10 2.07387 -0.00007 0.00006 -0.00018 -0.00012 2.07376 R11 2.84726 0.00027 -0.00006 0.00075 0.00069 2.84795 R12 2.06332 -0.00002 0.00001 -0.00005 -0.00003 2.06329 R13 2.52870 0.00013 0.00014 0.00000 0.00014 2.52883 R14 2.05549 0.00000 -0.00002 0.00001 -0.00002 2.05548 R15 2.05206 0.00004 -0.00004 0.00012 0.00008 2.05215 A1 2.03067 -0.00007 0.00002 -0.00032 -0.00030 2.03037 A2 2.12925 0.00002 -0.00008 0.00016 0.00008 2.12933 A3 2.12326 0.00004 0.00006 0.00017 0.00023 2.12348 A4 2.08068 0.00010 -0.00003 0.00055 0.00052 2.08120 A5 2.18453 0.00002 0.00011 0.00000 0.00010 2.18463 A6 2.01791 -0.00012 -0.00006 -0.00056 -0.00062 2.01729 A7 1.92306 -0.00002 -0.00011 -0.00027 -0.00038 1.92268 A8 1.91381 -0.00003 -0.00010 -0.00033 -0.00044 1.91337 A9 1.96620 -0.00001 0.00025 -0.00023 0.00002 1.96622 A10 1.86112 0.00003 -0.00024 0.00058 0.00034 1.86145 A11 1.90589 0.00001 0.00022 0.00006 0.00028 1.90617 A12 1.89053 0.00002 -0.00004 0.00025 0.00021 1.89074 A13 1.89053 0.00002 -0.00004 0.00025 0.00021 1.89074 A14 1.90589 0.00001 0.00022 0.00006 0.00028 1.90617 A15 1.96620 -0.00001 0.00025 -0.00023 0.00002 1.96622 A16 1.86112 0.00003 -0.00024 0.00058 0.00034 1.86145 A17 1.91381 -0.00003 -0.00010 -0.00033 -0.00044 1.91337 A18 1.92306 -0.00002 -0.00011 -0.00027 -0.00038 1.92268 A19 2.01791 -0.00012 -0.00006 -0.00056 -0.00062 2.01729 A20 2.18453 0.00002 0.00011 0.00000 0.00010 2.18463 A21 2.08068 0.00010 -0.00003 0.00055 0.00052 2.08120 A22 2.12326 0.00004 0.00006 0.00017 0.00023 2.12348 A23 2.12925 0.00002 -0.00008 0.00016 0.00008 2.12933 A24 2.03067 -0.00007 0.00002 -0.00032 -0.00030 2.03037 D1 -0.00612 0.00001 -0.00019 0.00013 -0.00006 -0.00618 D2 -3.13517 0.00001 -0.00097 0.00090 -0.00008 -3.13525 D3 3.13989 -0.00002 -0.00003 -0.00080 -0.00083 3.13906 D4 0.01083 -0.00001 -0.00081 -0.00003 -0.00084 0.00999 D5 -0.05500 0.00002 0.00528 0.00088 0.00616 -0.04884 D6 -2.09832 0.00001 0.00570 0.00054 0.00624 -2.09208 D7 2.07805 0.00001 0.00566 0.00060 0.00626 2.08431 D8 3.09873 0.00002 0.00453 0.00161 0.00614 3.10487 D9 1.05541 0.00002 0.00495 0.00127 0.00621 1.06162 D10 -1.05141 0.00002 0.00490 0.00133 0.00624 -1.04517 D11 0.95201 0.00003 -0.00015 0.00147 0.00132 0.95333 D12 -1.06838 -0.00002 0.00004 0.00062 0.00066 -1.06772 D13 3.07211 0.00001 -0.00015 0.00108 0.00093 3.07304 D14 3.09471 0.00000 0.00004 0.00101 0.00105 3.09576 D15 1.07432 -0.00005 0.00023 0.00016 0.00039 1.07471 D16 -1.06838 -0.00002 0.00004 0.00062 0.00066 -1.06772 D17 -1.16810 0.00005 -0.00015 0.00187 0.00172 -1.16638 D18 3.09471 0.00000 0.00004 0.00101 0.00105 3.09576 D19 0.95201 0.00003 -0.00015 0.00147 0.00132 0.95333 D20 -1.05141 0.00002 0.00490 0.00133 0.00624 -1.04517 D21 2.07805 0.00001 0.00566 0.00060 0.00626 2.08431 D22 1.05541 0.00002 0.00495 0.00127 0.00621 1.06162 D23 -2.09832 0.00001 0.00570 0.00054 0.00624 -2.09208 D24 3.09873 0.00002 0.00453 0.00161 0.00614 3.10487 D25 -0.05500 0.00002 0.00528 0.00088 0.00616 -0.04884 D26 0.01083 -0.00001 -0.00081 -0.00003 -0.00084 0.00999 D27 -3.13517 0.00001 -0.00097 0.00090 -0.00008 -3.13525 D28 3.13989 -0.00002 -0.00003 -0.00080 -0.00083 3.13906 D29 -0.00612 0.00001 -0.00019 0.00013 -0.00006 -0.00618 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.018551 0.001800 NO RMS Displacement 0.004848 0.001200 NO Predicted change in Energy=-1.214793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006682 0.054160 0.049044 2 1 0 -0.007542 0.053441 1.134900 3 1 0 0.985578 0.119825 -0.420599 4 6 0 -1.116474 -0.017518 -0.674948 5 1 0 -2.078159 -0.084591 -0.162319 6 6 0 -1.179406 -0.029618 -2.180655 7 1 0 -0.172072 0.079142 -2.602203 8 1 0 -1.764418 0.834774 -2.533602 9 6 0 -1.832067 -1.323864 -2.742314 10 1 0 -2.822268 -1.443868 -2.274246 11 1 0 -1.233184 -2.191664 -2.438153 12 6 0 -1.980992 -1.295327 -4.241736 13 1 0 -2.594120 -0.484054 -4.639274 14 6 0 -1.417148 -2.164220 -5.089019 15 1 0 -0.797246 -2.985420 -4.736220 16 1 0 -1.554703 -2.091777 -6.163782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085949 0.000000 3 H 1.087711 1.846692 0.000000 4 C 1.338202 2.123750 2.121835 0.000000 5 H 2.100117 2.447302 3.081393 1.091845 0.000000 6 C 2.526932 3.517537 2.794152 1.507070 2.210082 7 H 2.657384 3.740811 2.470061 2.148383 3.100485 8 H 3.227417 4.141859 3.540962 2.144954 2.562547 9 C 3.615471 4.500961 3.926031 2.548061 2.872757 10 H 3.955341 4.667643 4.514514 2.738971 2.619459 11 H 3.573114 4.394247 3.786346 2.801683 3.214524 12 C 4.917597 5.884037 5.040266 3.886150 4.256403 13 H 5.388337 6.349832 5.565620 4.256403 4.524258 14 C 5.774790 6.755900 5.725740 4.917597 5.388337 15 H 5.725740 6.657955 5.607637 5.040266 5.565620 16 H 6.755900 7.763145 6.657955 5.884037 6.349832 6 7 8 9 10 6 C 0.000000 7 H 1.097384 0.000000 8 H 1.101810 1.763874 0.000000 9 C 1.554509 2.177990 2.169760 0.000000 10 H 2.169760 3.074191 2.525573 1.101810 0.000000 11 H 2.177990 2.511858 3.074191 1.097384 1.763874 12 C 2.548061 2.801683 2.738971 1.507070 2.144954 13 H 2.872757 3.214524 2.619459 2.210082 2.562547 14 C 3.615471 3.573114 3.955341 2.526932 3.227417 15 H 3.926031 3.786346 4.514514 2.794152 3.540962 16 H 4.500961 4.394247 4.667643 3.517537 4.141859 11 12 13 14 15 11 H 0.000000 12 C 2.148383 0.000000 13 H 3.100485 1.091845 0.000000 14 C 2.657384 1.338202 2.100117 0.000000 15 H 2.470061 2.121835 3.081393 1.087711 0.000000 16 H 3.740811 2.123750 2.447302 1.085949 1.846692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441284 2.853475 0.595522 2 1 0 -1.078616 3.728699 0.511403 3 1 0 0.187070 2.797571 1.481615 4 6 0 -0.424064 1.896236 -0.339454 5 1 0 -1.073135 1.991384 -1.212254 6 6 0 0.424064 0.651379 -0.291794 7 1 0 1.065634 0.664667 0.598410 8 1 0 1.095816 0.627548 -1.164816 9 6 0 -0.424064 -0.651379 -0.291794 10 1 0 -1.095816 -0.627548 -1.164816 11 1 0 -1.065634 -0.664667 0.598410 12 6 0 0.424064 -1.896236 -0.339454 13 1 0 1.073135 -1.991384 -1.212254 14 6 0 0.441284 -2.853475 0.595522 15 1 0 -0.187070 -2.797571 1.481615 16 1 0 1.078616 -3.728699 0.511403 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8143490 1.3728493 1.3367572 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1592362015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4626896. SCF Done: E(RB+HF-LYP) = -234.559783032 A.U. after 8 cycles Convg = 0.4972D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021530 -0.000004801 -0.000048658 2 1 0.000020596 0.000007203 0.000013145 3 1 0.000009553 0.000006142 0.000016054 4 6 0.000017439 -0.000024268 0.000166205 5 1 -0.000011473 0.000001144 -0.000041945 6 6 0.000007046 0.000092739 -0.000201286 7 1 -0.000018742 -0.000026361 0.000027323 8 1 0.000005093 -0.000028894 0.000030290 9 6 -0.000042969 -0.000075763 0.000203912 10 1 0.000021820 0.000016176 -0.000032257 11 1 0.000005262 0.000032732 -0.000026338 12 6 0.000009844 0.000011375 -0.000168199 13 1 -0.000003093 0.000005739 0.000043010 14 6 -0.000004035 0.000016882 0.000050526 15 1 -0.000000637 -0.000010355 -0.000016705 16 1 0.000005825 -0.000019689 -0.000015076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203912 RMS 0.000060221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106778 RMS 0.000025060 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= 1.21D+00 RLast= 2.19D-02 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00223 0.00241 0.00648 0.01710 0.01752 Eigenvalues --- 0.03149 0.03199 0.03199 0.03310 0.04032 Eigenvalues --- 0.04104 0.05178 0.05401 0.09275 0.09324 Eigenvalues --- 0.12839 0.12913 0.14942 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21927 0.21944 Eigenvalues --- 0.22000 0.23044 0.27702 0.29409 0.31463 Eigenvalues --- 0.34892 0.35175 0.35559 0.35640 0.36355 Eigenvalues --- 0.36453 0.36656 0.36726 0.36806 0.37818 Eigenvalues --- 0.62919 0.694301000.000001000.000001000.00000 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=-1.76879086D-07. Quartic linear search produced a step of 0.25563. Iteration 1 RMS(Cart)= 0.00067176 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05215 0.00001 0.00002 0.00002 0.00004 2.05218 R2 2.05548 0.00000 0.00000 0.00000 -0.00001 2.05547 R3 2.52883 0.00000 0.00003 -0.00005 -0.00002 2.52882 R4 2.06329 -0.00001 -0.00001 -0.00003 -0.00004 2.06325 R5 2.84795 0.00011 0.00018 0.00026 0.00044 2.84839 R6 2.07376 -0.00003 -0.00003 -0.00009 -0.00012 2.07364 R7 2.08212 -0.00004 -0.00003 -0.00010 -0.00013 2.08199 R8 2.93760 0.00001 -0.00003 0.00004 0.00000 2.93760 R9 2.08212 -0.00004 -0.00003 -0.00010 -0.00013 2.08199 R10 2.07376 -0.00003 -0.00003 -0.00009 -0.00012 2.07364 R11 2.84795 0.00011 0.00018 0.00026 0.00044 2.84839 R12 2.06329 -0.00001 -0.00001 -0.00003 -0.00004 2.06325 R13 2.52883 0.00000 0.00003 -0.00005 -0.00002 2.52882 R14 2.05548 0.00000 0.00000 0.00000 -0.00001 2.05547 R15 2.05215 0.00001 0.00002 0.00002 0.00004 2.05218 A1 2.03037 -0.00003 -0.00008 -0.00014 -0.00022 2.03015 A2 2.12933 0.00002 0.00002 0.00009 0.00011 2.12944 A3 2.12348 0.00001 0.00006 0.00004 0.00010 2.12358 A4 2.08120 0.00005 0.00013 0.00024 0.00037 2.08157 A5 2.18463 -0.00001 0.00003 -0.00005 -0.00003 2.18461 A6 2.01729 -0.00004 -0.00016 -0.00018 -0.00034 2.01695 A7 1.92268 0.00000 -0.00010 -0.00003 -0.00012 1.92255 A8 1.91337 0.00000 -0.00011 0.00002 -0.00009 1.91329 A9 1.96622 -0.00003 0.00000 -0.00025 -0.00025 1.96597 A10 1.86145 0.00001 0.00009 0.00027 0.00036 1.86181 A11 1.90617 0.00001 0.00007 -0.00006 0.00002 1.90618 A12 1.89074 0.00001 0.00005 0.00006 0.00012 1.89086 A13 1.89074 0.00001 0.00005 0.00006 0.00012 1.89086 A14 1.90617 0.00001 0.00007 -0.00006 0.00002 1.90618 A15 1.96622 -0.00003 0.00000 -0.00025 -0.00025 1.96597 A16 1.86145 0.00001 0.00009 0.00027 0.00036 1.86181 A17 1.91337 0.00000 -0.00011 0.00002 -0.00009 1.91329 A18 1.92268 0.00000 -0.00010 -0.00003 -0.00012 1.92255 A19 2.01729 -0.00004 -0.00016 -0.00018 -0.00034 2.01695 A20 2.18463 -0.00001 0.00003 -0.00005 -0.00003 2.18461 A21 2.08120 0.00005 0.00013 0.00024 0.00037 2.08157 A22 2.12348 0.00001 0.00006 0.00004 0.00010 2.12358 A23 2.12933 0.00002 0.00002 0.00009 0.00011 2.12944 A24 2.03037 -0.00003 -0.00008 -0.00014 -0.00022 2.03015 D1 -0.00618 0.00000 -0.00002 0.00001 -0.00001 -0.00618 D2 -3.13525 -0.00001 -0.00002 -0.00030 -0.00032 -3.13557 D3 3.13906 0.00001 -0.00021 0.00047 0.00026 3.13932 D4 0.00999 0.00000 -0.00022 0.00016 -0.00006 0.00994 D5 -0.04884 0.00001 0.00157 -0.00045 0.00113 -0.04771 D6 -2.09208 0.00000 0.00159 -0.00078 0.00081 -2.09127 D7 2.08431 0.00000 0.00160 -0.00071 0.00089 2.08519 D8 3.10487 0.00001 0.00157 -0.00075 0.00082 3.10568 D9 1.06162 -0.00001 0.00159 -0.00109 0.00050 1.06212 D10 -1.04517 0.00000 0.00159 -0.00102 0.00057 -1.04460 D11 0.95333 0.00001 0.00034 0.00019 0.00053 0.95386 D12 -1.06772 -0.00001 0.00017 -0.00014 0.00002 -1.06769 D13 3.07304 0.00000 0.00024 0.00010 0.00034 3.07338 D14 3.09576 0.00000 0.00027 -0.00006 0.00021 3.09597 D15 1.07471 -0.00002 0.00010 -0.00039 -0.00029 1.07442 D16 -1.06772 -0.00001 0.00017 -0.00014 0.00002 -1.06769 D17 -1.16638 0.00002 0.00044 0.00027 0.00071 -1.16567 D18 3.09576 0.00000 0.00027 -0.00006 0.00021 3.09597 D19 0.95333 0.00001 0.00034 0.00019 0.00053 0.95386 D20 -1.04517 0.00000 0.00159 -0.00102 0.00057 -1.04460 D21 2.08431 0.00000 0.00160 -0.00071 0.00089 2.08519 D22 1.06162 -0.00001 0.00159 -0.00109 0.00050 1.06212 D23 -2.09208 0.00000 0.00159 -0.00078 0.00081 -2.09127 D24 3.10487 0.00001 0.00157 -0.00075 0.00082 3.10568 D25 -0.04884 0.00001 0.00157 -0.00045 0.00113 -0.04771 D26 0.00999 0.00000 -0.00022 0.00016 -0.00006 0.00994 D27 -3.13525 -0.00001 -0.00002 -0.00030 -0.00032 -3.13557 D28 3.13906 0.00001 -0.00021 0.00047 0.00026 3.13932 D29 -0.00618 0.00000 -0.00002 0.00001 -0.00001 -0.00618 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002622 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-1.598349D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006722 0.054523 0.049228 2 1 0 -0.007328 0.053736 1.135106 3 1 0 0.985574 0.121212 -0.420355 4 6 0 -1.116406 -0.017965 -0.674711 5 1 0 -2.078185 -0.085819 -0.162409 6 6 0 -1.179394 -0.029624 -2.180652 7 1 0 -0.172056 0.079068 -2.602049 8 1 0 -1.764503 0.834774 -2.533208 9 6 0 -1.832055 -1.323869 -2.742318 10 1 0 -2.822368 -1.443779 -2.274627 11 1 0 -1.233135 -2.191621 -2.438311 12 6 0 -1.980633 -1.295082 -4.242004 13 1 0 -2.593181 -0.483258 -4.639250 14 6 0 -1.417425 -2.164471 -5.089185 15 1 0 -0.798345 -2.986286 -4.736383 16 1 0 -1.554819 -2.092117 -6.163995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085969 0.000000 3 H 1.087708 1.846583 0.000000 4 C 1.338192 2.123825 2.121883 0.000000 5 H 2.100315 2.447748 3.081561 1.091823 0.000000 6 C 2.527116 3.517803 2.794366 1.507303 2.210043 7 H 2.657412 3.740870 2.470156 2.148451 3.100381 8 H 3.227228 4.141764 3.540655 2.145041 2.562533 9 C 3.615770 4.501316 3.926679 2.548046 2.872156 10 H 3.955876 4.668327 4.515301 2.739157 2.619032 11 H 3.573550 4.394717 3.787349 2.801551 3.213758 12 C 4.917894 5.884433 5.040761 3.886321 4.256164 13 H 5.387998 6.349660 5.565244 4.256164 4.523857 14 C 5.775415 6.756524 5.726843 4.917894 5.387998 15 H 5.726843 6.658966 5.609546 5.040761 5.565244 16 H 6.756524 7.763781 6.658966 5.884433 6.349660 6 7 8 9 10 6 C 0.000000 7 H 1.097323 0.000000 8 H 1.101741 1.764006 0.000000 9 C 1.554512 2.177959 2.169800 0.000000 10 H 2.169800 3.074154 2.525420 1.101741 0.000000 11 H 2.177959 2.511718 3.074154 1.097323 1.764006 12 C 2.548046 2.801551 2.739157 1.507303 2.145041 13 H 2.872156 3.213758 2.619032 2.210043 2.562533 14 C 3.615770 3.573550 3.955876 2.527116 3.227228 15 H 3.926679 3.787349 4.515301 2.794366 3.540655 16 H 4.501316 4.394717 4.668327 3.517803 4.141764 11 12 13 14 15 11 H 0.000000 12 C 2.148451 0.000000 13 H 3.100381 1.091823 0.000000 14 C 2.657412 1.338192 2.100315 0.000000 15 H 2.470156 2.121883 3.081561 1.087708 0.000000 16 H 3.740870 2.123825 2.447748 1.085969 1.846583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440597 2.853897 0.595365 2 1 0 -1.077783 3.729270 0.511431 3 1 0 0.188468 2.798434 1.480978 4 6 0 -0.424178 1.896298 -0.339243 5 1 0 -1.073657 1.990874 -1.211773 6 6 0 0.424178 0.651306 -0.291807 7 1 0 1.065613 0.664569 0.598419 8 1 0 1.095672 0.627646 -1.164944 9 6 0 -0.424178 -0.651306 -0.291807 10 1 0 -1.095672 -0.627646 -1.164944 11 1 0 -1.065613 -0.664569 0.598419 12 6 0 0.424178 -1.896298 -0.339243 13 1 0 1.073657 -1.990874 -1.211773 14 6 0 0.440597 -2.853897 0.595365 15 1 0 -0.188468 -2.798434 1.480978 16 1 0 1.077783 -3.729270 0.511431 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8166197 1.3726087 1.3365979 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1515873906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4626896. SCF Done: E(RB+HF-LYP) = -234.559783207 A.U. after 7 cycles Convg = 0.4126D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021039 0.000006473 -0.000014938 2 1 0.000003855 -0.000002527 0.000002698 3 1 0.000004032 -0.000001414 -0.000001889 4 6 0.000012560 0.000009063 0.000021399 5 1 -0.000003204 -0.000004248 -0.000001868 6 6 0.000004462 0.000001501 -0.000018827 7 1 0.000001805 -0.000002250 -0.000000276 8 1 0.000000193 0.000000170 0.000006388 9 6 0.000003886 -0.000005446 0.000018217 10 1 -0.000000769 0.000000102 -0.000006346 11 1 0.000002897 0.000000028 -0.000000067 12 6 -0.000001632 -0.000014227 -0.000022197 13 1 0.000001478 0.000005063 0.000001994 14 6 -0.000016411 0.000011224 0.000017675 15 1 0.000003844 -0.000002308 0.000001314 16 1 0.000004043 -0.000001205 -0.000003276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022197 RMS 0.000008929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018809 RMS 0.000004479 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= 1.09D+00 RLast= 3.34D-03 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00221 0.00240 0.00648 0.01710 0.01801 Eigenvalues --- 0.03144 0.03199 0.03199 0.03397 0.04034 Eigenvalues --- 0.04139 0.04928 0.05402 0.09231 0.09321 Eigenvalues --- 0.12768 0.12837 0.14434 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.21945 0.22000 Eigenvalues --- 0.22025 0.22749 0.27836 0.29104 0.31463 Eigenvalues --- 0.34968 0.35175 0.35559 0.35680 0.36355 Eigenvalues --- 0.36464 0.36656 0.36746 0.36806 0.38328 Eigenvalues --- 0.62919 0.699961000.000001000.000001000.00000 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=-1.09153789D-08. Quartic linear search produced a step of 0.07735. Iteration 1 RMS(Cart)= 0.00024838 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05218 0.00000 0.00000 0.00001 0.00001 2.05219 R2 2.05547 0.00000 0.00000 0.00001 0.00001 2.05548 R3 2.52882 -0.00002 0.00000 -0.00003 -0.00003 2.52879 R4 2.06325 0.00000 0.00000 0.00001 0.00000 2.06325 R5 2.84839 0.00001 0.00003 0.00001 0.00004 2.84843 R6 2.07364 0.00000 -0.00001 0.00001 0.00000 2.07364 R7 2.08199 0.00000 -0.00001 0.00000 -0.00001 2.08198 R8 2.93760 0.00000 0.00000 -0.00001 -0.00001 2.93759 R9 2.08199 0.00000 -0.00001 0.00000 -0.00001 2.08198 R10 2.07364 0.00000 -0.00001 0.00001 0.00000 2.07364 R11 2.84839 0.00001 0.00003 0.00001 0.00004 2.84843 R12 2.06325 0.00000 0.00000 0.00001 0.00000 2.06325 R13 2.52882 -0.00002 0.00000 -0.00003 -0.00003 2.52879 R14 2.05547 0.00000 0.00000 0.00001 0.00001 2.05548 R15 2.05218 0.00000 0.00000 0.00001 0.00001 2.05219 A1 2.03015 0.00000 -0.00002 -0.00001 -0.00003 2.03012 A2 2.12944 0.00000 0.00001 0.00002 0.00003 2.12948 A3 2.12358 0.00000 0.00001 -0.00001 0.00000 2.12358 A4 2.08157 0.00001 0.00003 0.00003 0.00006 2.08162 A5 2.18461 -0.00001 0.00000 -0.00003 -0.00003 2.18458 A6 2.01695 0.00000 -0.00003 0.00000 -0.00003 2.01693 A7 1.92255 0.00000 -0.00001 0.00001 0.00000 1.92256 A8 1.91329 0.00000 -0.00001 -0.00006 -0.00007 1.91322 A9 1.96597 0.00000 -0.00002 0.00000 -0.00002 1.96595 A10 1.86181 0.00000 0.00003 0.00001 0.00004 1.86185 A11 1.90618 0.00000 0.00000 0.00002 0.00002 1.90621 A12 1.89086 0.00000 0.00001 0.00002 0.00003 1.89088 A13 1.89086 0.00000 0.00001 0.00002 0.00003 1.89088 A14 1.90618 0.00000 0.00000 0.00002 0.00002 1.90621 A15 1.96597 0.00000 -0.00002 0.00000 -0.00002 1.96595 A16 1.86181 0.00000 0.00003 0.00001 0.00004 1.86185 A17 1.91329 0.00000 -0.00001 -0.00006 -0.00007 1.91322 A18 1.92255 0.00000 -0.00001 0.00001 0.00000 1.92256 A19 2.01695 0.00000 -0.00003 0.00000 -0.00003 2.01693 A20 2.18461 -0.00001 0.00000 -0.00003 -0.00003 2.18458 A21 2.08157 0.00001 0.00003 0.00003 0.00006 2.08162 A22 2.12358 0.00000 0.00001 -0.00001 0.00000 2.12358 A23 2.12944 0.00000 0.00001 0.00002 0.00003 2.12948 A24 2.03015 0.00000 -0.00002 -0.00001 -0.00003 2.03012 D1 -0.00618 0.00000 0.00000 0.00002 0.00002 -0.00616 D2 -3.13557 0.00000 -0.00002 0.00018 0.00016 -3.13541 D3 3.13932 0.00000 0.00002 -0.00017 -0.00015 3.13917 D4 0.00994 0.00000 0.00000 -0.00001 -0.00001 0.00992 D5 -0.04771 0.00000 0.00009 0.00019 0.00028 -0.04743 D6 -2.09127 0.00000 0.00006 0.00021 0.00027 -2.09100 D7 2.08519 0.00000 0.00007 0.00023 0.00030 2.08549 D8 3.10568 0.00000 0.00006 0.00035 0.00041 3.10609 D9 1.06212 0.00000 0.00004 0.00036 0.00040 1.06253 D10 -1.04460 0.00000 0.00004 0.00038 0.00043 -1.04417 D11 0.95386 0.00000 0.00004 0.00000 0.00004 0.95390 D12 -1.06769 0.00000 0.00000 -0.00004 -0.00004 -1.06773 D13 3.07338 0.00000 0.00003 -0.00007 -0.00004 3.07334 D14 3.09597 0.00000 0.00002 0.00003 0.00004 3.09601 D15 1.07442 0.00000 -0.00002 -0.00001 -0.00003 1.07439 D16 -1.06769 0.00000 0.00000 -0.00004 -0.00004 -1.06773 D17 -1.16567 0.00001 0.00006 0.00006 0.00012 -1.16555 D18 3.09597 0.00000 0.00002 0.00003 0.00004 3.09601 D19 0.95386 0.00000 0.00004 0.00000 0.00004 0.95390 D20 -1.04460 0.00000 0.00004 0.00038 0.00043 -1.04417 D21 2.08519 0.00000 0.00007 0.00023 0.00030 2.08549 D22 1.06212 0.00000 0.00004 0.00036 0.00040 1.06253 D23 -2.09127 0.00000 0.00006 0.00021 0.00027 -2.09100 D24 3.10568 0.00000 0.00006 0.00035 0.00041 3.10609 D25 -0.04771 0.00000 0.00009 0.00019 0.00028 -0.04743 D26 0.00994 0.00000 0.00000 -0.00001 -0.00001 0.00992 D27 -3.13557 0.00000 -0.00002 0.00018 0.00016 -3.13541 D28 3.13932 0.00000 0.00002 -0.00017 -0.00015 3.13917 D29 -0.00618 0.00000 0.00000 0.00002 0.00002 -0.00616 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-7.705900D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5073 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0973 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1017 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5545 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1017 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0973 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5073 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.0082 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6724 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.265 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.1687 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5629 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.1542 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6232 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.642 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.674 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2163 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3381 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3381 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2163 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.642 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.674 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6232 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.1542 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5629 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.1687 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.265 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6724 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.0082 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3191 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3543 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.655 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.8701 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.5693 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -2.7338 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -119.8209 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 119.4728 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 177.9424 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.8553 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -59.851 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 54.652 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1743 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.0918 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.3859 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 61.5596 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -61.1743 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -66.7878 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.3859 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 54.652 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -59.851 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 119.4728 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.8553 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -119.8209 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 177.9424 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -2.7338 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.5693 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.655 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8701 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006722 0.054523 0.049228 2 1 0 -0.007328 0.053736 1.135106 3 1 0 0.985574 0.121212 -0.420355 4 6 0 -1.116406 -0.017965 -0.674711 5 1 0 -2.078185 -0.085819 -0.162409 6 6 0 -1.179394 -0.029624 -2.180652 7 1 0 -0.172056 0.079068 -2.602049 8 1 0 -1.764503 0.834774 -2.533208 9 6 0 -1.832055 -1.323869 -2.742318 10 1 0 -2.822368 -1.443779 -2.274627 11 1 0 -1.233135 -2.191621 -2.438311 12 6 0 -1.980633 -1.295082 -4.242004 13 1 0 -2.593181 -0.483258 -4.639250 14 6 0 -1.417425 -2.164471 -5.089185 15 1 0 -0.798345 -2.986286 -4.736383 16 1 0 -1.554819 -2.092117 -6.163995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085969 0.000000 3 H 1.087708 1.846583 0.000000 4 C 1.338192 2.123825 2.121883 0.000000 5 H 2.100315 2.447748 3.081561 1.091823 0.000000 6 C 2.527116 3.517803 2.794366 1.507303 2.210043 7 H 2.657412 3.740870 2.470156 2.148451 3.100381 8 H 3.227228 4.141764 3.540655 2.145041 2.562533 9 C 3.615770 4.501316 3.926679 2.548046 2.872156 10 H 3.955876 4.668327 4.515301 2.739157 2.619032 11 H 3.573550 4.394717 3.787349 2.801551 3.213758 12 C 4.917894 5.884433 5.040761 3.886321 4.256164 13 H 5.387998 6.349660 5.565244 4.256164 4.523857 14 C 5.775415 6.756524 5.726843 4.917894 5.387998 15 H 5.726843 6.658966 5.609546 5.040761 5.565244 16 H 6.756524 7.763781 6.658966 5.884433 6.349660 6 7 8 9 10 6 C 0.000000 7 H 1.097323 0.000000 8 H 1.101741 1.764006 0.000000 9 C 1.554512 2.177959 2.169800 0.000000 10 H 2.169800 3.074154 2.525420 1.101741 0.000000 11 H 2.177959 2.511718 3.074154 1.097323 1.764006 12 C 2.548046 2.801551 2.739157 1.507303 2.145041 13 H 2.872156 3.213758 2.619032 2.210043 2.562533 14 C 3.615770 3.573550 3.955876 2.527116 3.227228 15 H 3.926679 3.787349 4.515301 2.794366 3.540655 16 H 4.501316 4.394717 4.668327 3.517803 4.141764 11 12 13 14 15 11 H 0.000000 12 C 2.148451 0.000000 13 H 3.100381 1.091823 0.000000 14 C 2.657412 1.338192 2.100315 0.000000 15 H 2.470156 2.121883 3.081561 1.087708 0.000000 16 H 3.740870 2.123825 2.447748 1.085969 1.846583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440597 2.853897 0.595365 2 1 0 -1.077783 3.729270 0.511431 3 1 0 0.188468 2.798434 1.480978 4 6 0 -0.424178 1.896298 -0.339243 5 1 0 -1.073657 1.990874 -1.211773 6 6 0 0.424178 0.651306 -0.291807 7 1 0 1.065613 0.664569 0.598419 8 1 0 1.095672 0.627646 -1.164944 9 6 0 -0.424178 -0.651306 -0.291807 10 1 0 -1.095672 -0.627646 -1.164944 11 1 0 -1.065613 -0.664569 0.598419 12 6 0 0.424178 -1.896298 -0.339243 13 1 0 1.073657 -1.990874 -1.211773 14 6 0 0.440597 -2.853897 0.595365 15 1 0 -0.188468 -2.798434 1.480978 16 1 0 1.077783 -3.729270 0.511431 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8166197 1.3726087 1.3365979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18536 -10.18534 -10.18329 -10.18318 -10.17227 Alpha occ. eigenvalues -- -10.17227 -0.81132 -0.77170 -0.71278 -0.63310 Alpha occ. eigenvalues -- -0.55656 -0.55169 -0.47893 -0.45701 -0.43151 Alpha occ. eigenvalues -- -0.43065 -0.39202 -0.36706 -0.36083 -0.34004 Alpha occ. eigenvalues -- -0.32969 -0.26094 -0.24652 Alpha virt. eigenvalues -- 0.01801 0.02679 0.10645 0.12385 0.12868 Alpha virt. eigenvalues -- 0.12950 0.15167 0.17303 0.17971 0.18209 Alpha virt. eigenvalues -- 0.19877 0.20352 0.24318 0.29895 0.30944 Alpha virt. eigenvalues -- 0.37568 0.37828 0.52223 0.52363 0.54244 Alpha virt. eigenvalues -- 0.56021 0.56331 0.59323 0.62430 0.63815 Alpha virt. eigenvalues -- 0.66212 0.67320 0.70598 0.71209 0.72059 Alpha virt. eigenvalues -- 0.73573 0.76345 0.83393 0.86772 0.88243 Alpha virt. eigenvalues -- 0.89794 0.92248 0.93353 0.95883 0.96257 Alpha virt. eigenvalues -- 0.98811 0.98825 1.00101 1.04513 1.15858 Alpha virt. eigenvalues -- 1.19796 1.25783 1.33820 1.35207 1.41245 Alpha virt. eigenvalues -- 1.62316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995759 0.366248 0.374999 0.650811 -0.044936 -0.038732 2 H 0.366248 0.581585 -0.041547 -0.026640 -0.007454 0.004825 3 H 0.374999 -0.041547 0.583763 -0.039988 0.005566 -0.011234 4 C 0.650811 -0.026640 -0.039988 4.862561 0.369640 0.343527 5 H -0.044936 -0.007454 0.005566 0.369640 0.610332 -0.054062 6 C -0.038732 0.004825 -0.011234 0.343527 -0.054062 5.143305 7 H -0.004802 0.000119 0.005939 -0.044070 0.004910 0.373931 8 H 0.000654 -0.000214 0.000192 -0.037995 -0.001965 0.368615 9 C -0.000879 -0.000111 0.000187 -0.042708 -0.002175 0.301473 10 H 0.000147 0.000009 0.000016 -0.002448 0.004395 -0.049378 11 H 0.001437 -0.000045 0.000075 0.001359 -0.000229 -0.039894 12 C -0.000048 0.000002 -0.000006 0.005001 0.000021 -0.042708 13 H -0.000001 0.000000 0.000000 0.000021 0.000002 -0.002175 14 C 0.000001 0.000000 -0.000001 -0.000048 -0.000001 -0.000879 15 H -0.000001 0.000000 0.000000 -0.000006 0.000000 0.000187 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000111 7 8 9 10 11 12 1 C -0.004802 0.000654 -0.000879 0.000147 0.001437 -0.000048 2 H 0.000119 -0.000214 -0.000111 0.000009 -0.000045 0.000002 3 H 0.005939 0.000192 0.000187 0.000016 0.000075 -0.000006 4 C -0.044070 -0.037995 -0.042708 -0.002448 0.001359 0.005001 5 H 0.004910 -0.001965 -0.002175 0.004395 -0.000229 0.000021 6 C 0.373931 0.368615 0.301473 -0.049378 -0.039894 -0.042708 7 H 0.598771 -0.036377 -0.039894 0.005695 -0.005325 0.001359 8 H -0.036377 0.616209 -0.049378 -0.004195 0.005695 -0.002448 9 C -0.039894 -0.049378 5.143305 0.368615 0.373931 0.343527 10 H 0.005695 -0.004195 0.368615 0.616209 -0.036377 -0.037995 11 H -0.005325 0.005695 0.373931 -0.036377 0.598771 -0.044070 12 C 0.001359 -0.002448 0.343527 -0.037995 -0.044070 4.862561 13 H -0.000229 0.004395 -0.054062 -0.001965 0.004910 0.369640 14 C 0.001437 0.000147 -0.038732 0.000654 -0.004802 0.650811 15 H 0.000075 0.000016 -0.011234 0.000192 0.005939 -0.039988 16 H -0.000045 0.000009 0.004825 -0.000214 0.000119 -0.026640 13 14 15 16 1 C -0.000001 0.000001 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 -0.000001 0.000000 0.000000 4 C 0.000021 -0.000048 -0.000006 0.000002 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002175 -0.000879 0.000187 -0.000111 7 H -0.000229 0.001437 0.000075 -0.000045 8 H 0.004395 0.000147 0.000016 0.000009 9 C -0.054062 -0.038732 -0.011234 0.004825 10 H -0.001965 0.000654 0.000192 -0.000214 11 H 0.004910 -0.004802 0.005939 0.000119 12 C 0.369640 0.650811 -0.039988 -0.026640 13 H 0.610332 -0.044936 0.005566 -0.007454 14 C -0.044936 4.995759 0.374999 0.366248 15 H 0.005566 0.374999 0.583763 -0.041547 16 H -0.007454 0.366248 -0.041547 0.581585 Mulliken atomic charges: 1 1 C -0.300657 2 H 0.123224 3 H 0.122039 4 C -0.039020 5 H 0.115958 6 C -0.296690 7 H 0.138505 8 H 0.136641 9 C -0.296690 10 H 0.136641 11 H 0.138505 12 C -0.039020 13 H 0.115958 14 C -0.300657 15 H 0.122039 16 H 0.123224 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055394 2 H 0.000000 3 H 0.000000 4 C 0.076938 5 H 0.000000 6 C -0.021544 7 H 0.000000 8 H 0.000000 9 C -0.021544 10 H 0.000000 11 H 0.000000 12 C 0.076938 13 H 0.000000 14 C -0.055394 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 917.6960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2727 Tot= 0.2727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9433 YY= -39.1852 ZZ= -37.0235 XY= -1.4609 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5593 YY= -0.8012 ZZ= 1.3605 XY= -1.4609 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4568 XYY= 0.0000 XXY= 0.0000 XXZ= -2.0451 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.1199 XYZ= 3.7839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.9330 YYYY= -1016.7274 ZZZZ= -121.0454 XXXY= 74.9985 XXXZ= 0.0000 YYYX= 34.7119 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.7888 XXZZ= -38.7854 YYZZ= -187.6436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.9452 N-N= 2.111515873906D+02 E-N=-9.650470881474D+02 KE= 2.331484029524D+02 Symmetry A KE= 1.179494036547D+02 Symmetry B KE= 1.151989992976D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.08596908 B2=1.08770779 B3=1.33819216 B4=1.09182292 B5=1.50730275 B6=1.09732302 B7=1.10174061 B8=1.55451164 B9=1.10174061 B10=1.09732302 B11=1.50730275 B12=1.09182292 B13=1.33819216 B14=1.08770779 B15=1.08596908 A1=116.31907235 A2=122.00815832 A3=119.26502216 A4=125.16869796 A5=110.1542227 A6=109.62323759 A7=112.64197736 A8=108.3380808 A9=109.21633786 A10=112.64197736 A11=115.5629066 A12=125.16869796 A13=121.67241556 A14=122.00815832 D1=-179.78694392 D2=-0.35432146 D3=-179.65504437 D4=-2.73381153 D5=-119.82094715 D6=119.47279781 D7=54.65199379 D8=-61.17427624 D9=176.09181098 D10=-59.85098256 D11=119.47279781 D12=0.56934593 D13=-179.65504437 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|15-Feb-2012|0||# OPT B3LYP /6-31G GEOM=CONNECTIVITY||anti1dft||0,1|C,1.2491887977,0.8556756234,2. 5299528488|H,1.2351388497,0.8548882361,3.6158307503|H,2.2280412214,0.9 223650844,2.0603693312|C,0.1260612818,0.7831873267,1.8060134291|H,-0.8 357180266,0.71533382,2.3183158289|C,0.0630736161,0.7715284871,0.300072 4623|H,1.070410838,0.8802207332,-0.1213246611|H,-0.5220362648,1.635926 2785,-0.0524828533|C,-0.5895881027,-0.5227167289,-0.2615933115|H,-1.57 99004427,-0.6426267944,0.2060982647|H,0.0093316678,-1.3904681018,0.042 4140599|C,-0.7381655217,-0.4939289377,-1.7612791398|H,-1.3507134254,0. 3178948332,-2.1585253053|C,-0.1749574761,-1.3633186051,-2.6084606772|H ,0.4441222352,-2.1851331656,-2.2556585077|H,-0.3123522226,-1.290963916 9,-3.683270577||Version=IA32W-G03RevC.01|State=1-A|HF=-234.5597832|RMS D=4.126e-009|RMSF=8.929e-006|Dipole=-0.0967757,0.0457327,0.0070726|PG= C02 [X(C6H10)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 15 17:07:31 2012.