Entering Link 1 = C:\G03W\l1.exe PID= 2440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2011 ****************************************** %chk=anticiDFT.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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 1.07335 B2 1.07475 B3 1.31611 B4 1.07706 B5 1.50895 B6 1.08479 B7 1.08572 B8 1.55249 B9 1.08557 B10 1.08476 B11 1.50934 B12 1.07699 B13 1.31628 B14 1.07472 B15 1.07338 A1 116.30448 A2 121.85006 A3 119.64846 A4 124.82648 A5 110.01081 A6 109.96656 A7 111.39335 A8 108.3537 A9 109.38749 A10 111.34245 A11 115.47482 A12 124.84842 A13 121.83936 A14 121.86876 D1 -179.78396 D2 -0.14618 D3 -179.00331 D4 -6.84117 D5 -125.31538 D6 114.58631 D7 -59.07113 D8 58.08396 D9 179.84339 D10 63.76845 D11 -115.13147 D12 -0.84751 D13 179.08067 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) 1.0748 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0857 estimate D2E/DX2 ! ! R8 R(6,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5093 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3045 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8501 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8451 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6485 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8265 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5161 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.0108 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9666 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3933 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7102 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.3513 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.319 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3537 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.3875 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3424 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7036 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9894 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9771 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.4748 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8484 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6678 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8394 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8688 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2918 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.1462 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.0033 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9182 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.2247 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.8412 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.3154 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.5863 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2594 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.7852 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3131 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -59.0711 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.084 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.8434 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 62.7395 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.8946 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.346 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.8628 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.9821 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.7773 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 63.7685 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -115.1315 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -56.3555 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 124.7445 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.8151 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.2849 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.8475 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0807 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.7046 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2236 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 1.073351 3 1 0 0.963462 0.000000 -0.476267 4 6 0 -1.117937 0.004215 -0.694508 5 1 0 -2.064467 0.005396 -0.180556 6 6 0 -1.196468 -0.017035 -2.201261 7 1 0 -0.203631 0.085266 -2.626203 8 1 0 -1.794034 0.818340 -2.553180 9 6 0 -1.843524 -1.330980 -2.716130 10 1 0 -1.245071 -2.166538 -2.366603 11 1 0 -2.835690 -1.434802 -2.290069 12 6 0 -1.924972 -1.349380 -4.223161 13 1 0 -0.979245 -1.339487 -4.738332 14 6 0 -3.044212 -1.355076 -4.915889 15 1 0 -4.006782 -1.360222 -4.437923 16 1 0 -3.046366 -1.353696 -5.989266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073351 0.000000 3 H 1.074751 1.824712 0.000000 4 C 1.316109 2.091680 2.092814 0.000000 5 H 2.072354 2.415437 3.042339 1.077064 0.000000 6 C 2.505469 3.486389 2.764271 1.508948 2.199358 7 H 2.635465 3.706135 2.447775 2.138684 3.074131 8 H 3.225983 4.127949 3.547821 2.138823 2.522569 9 C 3.542238 4.419305 3.829839 2.529067 2.874692 10 H 3.441642 4.251750 3.625587 2.743034 3.188654 11 H 3.917169 4.627353 4.447707 2.750866 2.668146 12 C 4.833367 5.794772 4.919665 3.864572 4.265857 13 H 5.020452 6.043907 4.871708 4.263483 4.874397 14 C 5.938807 6.853791 6.132531 4.835108 5.023362 15 H 6.131857 6.948284 6.499866 4.921410 4.874698 16 H 6.854498 7.809827 6.950135 5.796311 6.045856 6 7 8 9 10 6 C 0.000000 7 H 1.084789 0.000000 8 H 1.085718 1.752744 0.000000 9 C 1.552489 2.168661 2.156056 0.000000 10 H 2.156401 2.494516 3.040669 1.085574 0.000000 11 H 2.169101 3.057994 2.496181 1.084758 1.752531 12 C 2.528624 2.751636 2.739524 1.509343 2.139350 13 H 2.869285 2.663191 3.177262 2.199171 2.525821 14 C 3.545943 3.922518 3.445152 2.506227 3.224009 15 H 3.834667 4.453731 3.632443 2.764979 3.545075 16 H 4.422416 4.632704 4.253559 3.487228 4.126628 11 12 13 14 15 11 H 0.000000 12 C 2.138585 0.000000 13 H 3.073998 1.076987 0.000000 14 C 2.635293 1.316283 2.072645 0.000000 15 H 2.447508 2.092886 3.042475 1.074718 0.000000 16 H 3.706078 2.092049 2.416201 1.073379 1.824583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957037 -0.216708 -0.149536 2 1 0 -3.872729 0.279875 -0.408369 3 1 0 -2.977196 -1.291165 -0.164591 4 6 0 -1.870859 0.452999 0.172724 5 1 0 -1.890672 1.529870 0.177543 6 6 0 -0.544795 -0.174303 0.526235 7 1 0 -0.649993 -1.251902 0.593162 8 1 0 -0.210752 0.185706 1.494529 9 6 0 0.543714 0.171998 -0.525167 10 1 0 0.211371 -0.189902 -1.493179 11 1 0 0.648081 1.249533 -0.593915 12 6 0 1.870520 -0.452870 -0.168456 13 1 0 1.888669 -1.529686 -0.162230 14 6 0 2.958493 0.218897 0.144026 15 1 0 2.978228 1.293391 0.153604 16 1 0 3.874779 -0.275800 0.404481 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9291699 1.3629131 1.3455995 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0689012041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575158. 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) = -234.609569896 A.U. after 13 cycles Convg = 0.2800D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18345 -10.18327 -10.18238 -10.18235 -10.17035 Alpha occ. eigenvalues -- -10.17032 -0.81014 -0.77121 -0.71186 -0.63153 Alpha occ. eigenvalues -- -0.55837 -0.54966 -0.47874 -0.46004 -0.44108 Alpha occ. eigenvalues -- -0.40207 -0.40172 -0.38031 -0.35143 -0.34127 Alpha occ. eigenvalues -- -0.32615 -0.26172 -0.24785 Alpha virt. eigenvalues -- 0.02336 0.03328 0.11083 0.11813 0.13256 Alpha virt. eigenvalues -- 0.15110 0.15600 0.16306 0.19155 0.19228 Alpha virt. eigenvalues -- 0.19686 0.20901 0.24115 0.29665 0.31569 Alpha virt. eigenvalues -- 0.37759 0.38174 0.48661 0.51008 0.53027 Alpha virt. eigenvalues -- 0.53222 0.54898 0.58125 0.60437 0.60582 Alpha virt. eigenvalues -- 0.65289 0.67154 0.68461 0.69649 0.70108 Alpha virt. eigenvalues -- 0.75213 0.76874 0.79571 0.84324 0.85739 Alpha virt. eigenvalues -- 0.87444 0.88775 0.90954 0.91341 0.94477 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97902 1.00199 1.11366 Alpha virt. eigenvalues -- 1.18425 1.19703 1.31204 1.32458 1.34773 Alpha virt. eigenvalues -- 1.37452 1.47107 1.49162 1.60089 1.61973 Alpha virt. eigenvalues -- 1.68260 1.71797 1.76000 1.84570 1.91049 Alpha virt. eigenvalues -- 1.92657 1.95303 2.00563 2.00695 2.02925 Alpha virt. eigenvalues -- 2.10823 2.14548 2.21386 2.25196 2.26378 Alpha virt. eigenvalues -- 2.37029 2.38023 2.43391 2.47868 2.51663 Alpha virt. eigenvalues -- 2.61133 2.63992 2.79204 2.80619 2.87287 Alpha virt. eigenvalues -- 2.94887 4.11907 4.14358 4.19015 4.33313 Alpha virt. eigenvalues -- 4.40014 4.51783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993708 0.366690 0.370524 0.696091 -0.049100 -0.032600 2 H 0.366690 0.570564 -0.045749 -0.024932 -0.009001 0.005340 3 H 0.370524 -0.045749 0.575930 -0.035489 0.006650 -0.013590 4 C 0.696091 -0.024932 -0.035489 4.758146 0.368935 0.389314 5 H -0.049100 -0.009001 0.006650 0.368935 0.610594 -0.057353 6 C -0.032600 0.005340 -0.013590 0.389314 -0.057353 5.051592 7 H -0.007210 0.000047 0.007218 -0.037257 0.005541 0.369309 8 H 0.001499 -0.000224 0.000174 -0.031341 -0.002376 0.364669 9 C -0.002429 -0.000112 0.000231 -0.043105 -0.001904 0.355145 10 H 0.002031 -0.000066 0.000100 0.000355 -0.000184 -0.043116 11 H 0.000078 0.000005 0.000026 -0.002158 0.003960 -0.038383 12 C -0.000024 0.000002 -0.000013 0.004232 0.000007 -0.043086 13 H 0.000000 0.000000 0.000000 0.000010 0.000006 -0.001916 14 C -0.000002 0.000000 0.000000 -0.000027 0.000001 -0.002368 15 H 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007210 0.001499 -0.002429 0.002031 0.000078 -0.000024 2 H 0.000047 -0.000224 -0.000112 -0.000066 0.000005 0.000002 3 H 0.007218 0.000174 0.000231 0.000100 0.000026 -0.000013 4 C -0.037257 -0.031341 -0.043105 0.000355 -0.002158 0.004232 5 H 0.005541 -0.002376 -0.001904 -0.000184 0.003960 0.000007 6 C 0.369309 0.364669 0.355145 -0.043116 -0.038383 -0.043086 7 H 0.594927 -0.035780 -0.038386 -0.004746 0.005549 -0.002197 8 H -0.035780 0.592307 -0.043235 0.006391 -0.004706 0.000384 9 C -0.038386 -0.043235 5.051662 0.364719 0.369308 0.389140 10 H -0.004746 0.006391 0.364719 0.591997 -0.035778 -0.031351 11 H 0.005549 -0.004706 0.369308 -0.035778 0.594898 -0.037313 12 C -0.002197 0.000384 0.389140 -0.031351 -0.037313 4.758322 13 H 0.003992 -0.000184 -0.057459 -0.002321 0.005547 0.368883 14 C 0.000079 0.001996 -0.032490 0.001426 -0.007178 0.696025 15 H 0.000025 0.000098 -0.013590 0.000174 0.007223 -0.035434 16 H 0.000006 -0.000066 0.005331 -0.000223 0.000047 -0.024913 13 14 15 16 1 C 0.000000 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000010 -0.000027 -0.000012 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001916 -0.002368 0.000233 -0.000113 7 H 0.003992 0.000079 0.000025 0.000006 8 H -0.000184 0.001996 0.000098 -0.000066 9 C -0.057459 -0.032490 -0.013590 0.005331 10 H -0.002321 0.001426 0.000174 -0.000223 11 H 0.005547 -0.007178 0.007223 0.000047 12 C 0.368883 0.696025 -0.035434 -0.024913 13 H 0.610708 -0.049092 0.006648 -0.008988 14 C -0.049092 4.993898 0.370488 0.366690 15 H 0.006648 0.370488 0.575907 -0.045767 16 H -0.008988 0.366690 -0.045767 0.570524 Mulliken atomic charges: 1 1 C -0.339258 2 H 0.137435 3 H 0.133987 4 C -0.042765 5 H 0.124223 6 C -0.303074 7 H 0.138882 8 H 0.150395 9 C -0.302827 10 H 0.150593 11 H 0.138875 12 C -0.042665 13 H 0.124165 14 C -0.339445 15 H 0.134007 16 H 0.137470 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067836 2 H 0.000000 3 H 0.000000 4 C 0.081458 5 H 0.000000 6 C -0.013796 7 H 0.000000 8 H 0.000000 9 C -0.013359 10 H 0.000000 11 H 0.000000 12 C 0.081501 13 H 0.000000 14 C -0.067968 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.6934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 0.0000 Z= 0.0034 Tot= 0.0035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4329 YY= -35.6316 ZZ= -40.3323 XY= -0.1241 XZ= 1.2159 YZ= 0.2776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3007 YY= 2.5007 ZZ= -2.2000 XY= -0.1241 XZ= 1.2159 YZ= 0.2776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0155 YYY= 0.0036 ZZZ= 0.0070 XYY= -0.0080 XXY= 0.0291 XXZ= 0.0008 XZZ= -0.0127 YZZ= 0.0002 YYZ= 0.0115 XYZ= -0.0426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.7557 YYYY= -98.7798 ZZZZ= -86.1772 XXXY= -6.3904 XXXZ= 27.8730 YYYX= 0.9484 YYYZ= 0.2839 ZZZX= -0.0851 ZZZY= 1.1368 XXYY= -182.7459 XXZZ= -209.8083 YYZZ= -33.1616 XXYZ= -1.0499 YYXZ= 0.2903 ZZXY= -0.1584 N-N= 2.130689012041D+02 E-N=-9.683364962360D+02 KE= 2.324996066342D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009281289 0.000077123 0.007354167 2 1 0.000238415 -0.000014652 0.010074002 3 1 0.008867734 0.000007521 -0.004489279 4 6 -0.008011861 0.001525648 -0.018730932 5 1 -0.008807240 -0.000221986 0.005060870 6 6 -0.004357392 -0.010779843 0.009920971 7 1 0.007486269 0.001677453 -0.003131054 8 1 -0.004056082 0.006620761 -0.003299978 9 6 0.004133916 0.011030631 -0.010160639 10 1 0.004155321 -0.006674189 0.003290617 11 1 -0.007485270 -0.001683408 0.003189085 12 6 0.007915828 -0.001577465 0.018792816 13 1 0.008830164 0.000129162 -0.005157624 14 6 -0.009099391 0.000150196 -0.007188822 15 1 -0.008876196 -0.000312789 0.004524873 16 1 -0.000215504 0.000045836 -0.010049073 ------------------------------------------------------------------- Cartesian Forces: Max 0.018792816 RMS 0.007182286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022447966 RMS 0.005312418 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 0.00642 0.00648 0.01712 0.01715 Eigenvalues --- 0.03196 0.03196 0.03198 0.03199 0.04201 Eigenvalues --- 0.04204 0.05448 0.05450 0.09089 0.09096 Eigenvalues --- 0.12674 0.12680 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21958 Eigenvalues --- 0.22000 0.22000 0.27441 0.31417 0.31456 Eigenvalues --- 0.35312 0.35329 0.35422 0.35426 0.36351 Eigenvalues --- 0.36361 0.36636 0.36640 0.36806 0.36810 Eigenvalues --- 0.62867 0.629111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.23276327D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02336098 RMS(Int)= 0.00008589 Iteration 2 RMS(Cart)= 0.00008634 RMS(Int)= 0.00001818 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 0.01007 0.00000 0.02706 0.02706 2.05540 R2 2.03099 0.00994 0.00000 0.02682 0.02682 2.05780 R3 2.48708 0.02245 0.00000 0.03544 0.03544 2.52253 R4 2.03536 0.01016 0.00000 0.02762 0.02762 2.06297 R5 2.85150 -0.00062 0.00000 -0.00196 -0.00196 2.84954 R6 2.04995 0.00824 0.00000 0.02297 0.02297 2.07293 R7 2.05171 0.00840 0.00000 0.02349 0.02349 2.07520 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R9 2.05144 0.00849 0.00000 0.02374 0.02374 2.07518 R10 2.04990 0.00826 0.00000 0.02304 0.02304 2.07293 R11 2.85224 -0.00082 0.00000 -0.00257 -0.00257 2.84967 R12 2.03521 0.01022 0.00000 0.02779 0.02779 2.06300 R13 2.48741 0.02216 0.00000 0.03501 0.03501 2.52243 R14 2.03092 0.00996 0.00000 0.02688 0.02688 2.05780 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.02990 -0.00010 0.00000 -0.00059 -0.00059 2.02930 A2 2.12668 0.00039 0.00000 0.00236 0.00236 2.12904 A3 2.12660 -0.00029 0.00000 -0.00176 -0.00176 2.12484 A4 2.08826 -0.00101 0.00000 -0.00493 -0.00493 2.08333 A5 2.17863 0.00153 0.00000 0.00680 0.00680 2.18543 A6 2.01614 -0.00052 0.00000 -0.00191 -0.00191 2.01423 A7 1.92005 -0.00125 0.00000 -0.00517 -0.00524 1.91481 A8 1.91928 -0.00051 0.00000 -0.00045 -0.00046 1.91882 A9 1.94418 0.00289 0.00000 0.01557 0.01553 1.95971 A10 1.87990 -0.00010 0.00000 -0.00959 -0.00960 1.87030 A11 1.90854 -0.00011 0.00000 0.00325 0.00324 1.91178 A12 1.89052 -0.00101 0.00000 -0.00441 -0.00443 1.88609 A13 1.89113 -0.00106 0.00000 -0.00492 -0.00493 1.88620 A14 1.90917 -0.00019 0.00000 0.00301 0.00298 1.91216 A15 1.94329 0.00306 0.00000 0.01637 0.01633 1.95963 A16 1.87978 -0.00007 0.00000 -0.00957 -0.00959 1.87020 A17 1.91968 -0.00059 0.00000 -0.00115 -0.00116 1.91852 A18 1.91946 -0.00124 0.00000 -0.00457 -0.00465 1.91481 A19 2.01542 -0.00041 0.00000 -0.00134 -0.00134 2.01407 A20 2.17902 0.00144 0.00000 0.00643 0.00643 2.18545 A21 2.08860 -0.00103 0.00000 -0.00511 -0.00511 2.08349 A22 2.12650 -0.00027 0.00000 -0.00166 -0.00166 2.12483 A23 2.12701 0.00033 0.00000 0.00204 0.00204 2.12905 A24 2.02968 -0.00006 0.00000 -0.00037 -0.00038 2.02930 D1 -0.00255 0.00000 0.00000 -0.00058 -0.00058 -0.00313 D2 -3.12420 0.00004 0.00000 0.00153 0.00153 -3.12267 D3 -3.14016 -0.00002 0.00000 -0.00092 -0.00092 -3.14109 D4 0.02137 0.00002 0.00000 0.00119 0.00119 0.02256 D5 -0.11940 -0.00062 0.00000 0.00090 0.00092 -0.11848 D6 -2.18717 0.00058 0.00000 0.01610 0.01610 -2.17106 D7 1.99991 0.00032 0.00000 0.01186 0.01184 2.01175 D8 3.04140 -0.00057 0.00000 0.00297 0.00299 3.04439 D9 0.97364 0.00062 0.00000 0.01817 0.01817 0.99181 D10 -1.12248 0.00036 0.00000 0.01393 0.01391 -1.10856 D11 -1.03099 0.00051 0.00000 0.00712 0.00709 -1.02389 D12 1.01376 -0.00028 0.00000 -0.00544 -0.00549 1.00827 D13 3.13886 0.00004 0.00000 0.00157 0.00157 3.14043 D14 1.09501 0.00076 0.00000 0.01303 0.01305 1.10806 D15 3.13975 -0.00003 0.00000 0.00047 0.00047 3.14022 D16 -1.01833 0.00029 0.00000 0.00749 0.00753 -1.01080 D17 3.13920 0.00001 0.00000 0.00088 0.00088 3.14008 D18 -1.09924 -0.00078 0.00000 -0.01168 -0.01170 -1.11094 D19 1.02586 -0.00046 0.00000 -0.00466 -0.00464 1.02122 D20 1.11297 -0.00034 0.00000 -0.01221 -0.01219 1.10078 D21 -2.00942 -0.00032 0.00000 -0.01119 -0.01118 -2.02060 D22 -0.98359 -0.00059 0.00000 -0.01588 -0.01588 -0.99947 D23 2.17720 -0.00057 0.00000 -0.01486 -0.01486 2.16234 D24 -3.05110 0.00061 0.00000 -0.00064 -0.00065 -3.05175 D25 0.10969 0.00063 0.00000 0.00037 0.00036 0.11005 D26 -0.01479 -0.00024 0.00000 -0.00679 -0.00679 -0.02159 D27 3.12555 -0.00004 0.00000 -0.00145 -0.00145 3.12409 D28 -3.13644 -0.00022 0.00000 -0.00579 -0.00579 3.14096 D29 0.00390 -0.00003 0.00000 -0.00045 -0.00045 0.00345 Item Value Threshold Converged? Maximum Force 0.022448 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 0.070565 0.001800 NO RMS Displacement 0.023327 0.001200 NO Predicted change in Energy=-2.142533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018085 0.008783 0.022748 2 1 0 0.015297 0.010596 1.110413 3 1 0 0.995773 0.013542 -0.456732 4 6 0 -1.112310 0.005062 -0.687221 5 1 0 -2.071666 0.000802 -0.166282 6 6 0 -1.193509 -0.020950 -2.192721 7 1 0 -0.188560 0.085725 -2.619325 8 1 0 -1.789266 0.829391 -2.550393 9 6 0 -1.847772 -1.324993 -2.724696 10 1 0 -1.251200 -2.175315 -2.368384 11 1 0 -2.852232 -1.432740 -2.297206 12 6 0 -1.930372 -1.350184 -4.230204 13 1 0 -0.971547 -1.337572 -4.752019 14 6 0 -3.061402 -1.363600 -4.938945 15 1 0 -4.038499 -1.376981 -4.458424 16 1 0 -3.059759 -1.365566 -6.026607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087670 0.000000 3 H 1.088942 1.848589 0.000000 4 C 1.334865 2.122031 2.120663 0.000000 5 H 2.098299 2.446521 3.081186 1.091678 0.000000 6 C 2.525301 3.517513 2.794245 1.507912 2.208640 7 H 2.651258 3.736060 2.466711 2.143092 3.093658 8 H 3.249764 4.162736 3.578472 2.146904 2.539743 9 C 3.578942 4.467984 3.875704 2.541899 2.890215 10 H 3.478344 4.299331 3.673472 2.756744 3.202796 11 H 3.962183 4.681646 4.504022 2.772481 2.684243 12 C 4.871434 5.844616 4.966001 3.880546 4.284926 13 H 5.058699 6.095861 4.913791 4.283113 4.902090 14 C 5.998756 6.924537 6.200598 4.873330 5.061569 15 H 6.201380 7.026420 6.579588 4.969365 4.918252 16 H 6.925074 7.892201 7.026577 5.846385 6.098090 6 7 8 9 10 6 C 0.000000 7 H 1.096947 0.000000 8 H 1.098151 1.766366 0.000000 9 C 1.552928 2.180415 2.162216 0.000000 10 H 2.162285 2.510871 3.057924 1.098136 0.000000 11 H 2.180695 3.082960 2.512218 1.096949 1.766292 12 C 2.541882 2.773206 2.755399 1.507983 2.146739 13 H 2.886653 2.680900 3.195552 2.208612 2.541994 14 C 3.582384 3.966661 3.483206 2.525329 3.247075 15 H 3.881520 4.510412 3.683437 2.794244 3.574163 16 H 4.470969 4.686107 4.303028 3.517552 4.160430 11 12 13 14 15 11 H 0.000000 12 C 2.143157 0.000000 13 H 3.093888 1.091694 0.000000 14 C 2.650909 1.334812 2.098360 0.000000 15 H 2.466009 2.120614 3.081225 1.088943 0.000000 16 H 3.735775 2.121984 2.446628 1.087665 1.848583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987289 -0.215973 -0.149157 2 1 0 -3.913542 0.292352 -0.407395 3 1 0 -3.014448 -1.304471 -0.164358 4 6 0 -1.878812 0.454471 0.172786 5 1 0 -1.895273 1.546020 0.176021 6 6 0 -0.552447 -0.173584 0.519346 7 1 0 -0.664905 -1.262732 0.585689 8 1 0 -0.217464 0.178141 1.504237 9 6 0 0.551495 0.172366 -0.516615 10 1 0 0.217303 -0.180713 -1.501274 11 1 0 0.663276 1.261506 -0.584268 12 6 0 1.878263 -0.454461 -0.169072 13 1 0 1.893402 -1.546038 -0.163996 14 6 0 2.988650 0.217222 0.143347 15 1 0 3.017038 1.305775 0.149931 16 1 0 3.915452 -0.290087 0.401595 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8844760 1.3403807 1.3221753 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4133716098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. 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) = -234.611617969 A.U. after 11 cycles Convg = 0.1960D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001127650 0.000098068 -0.000077925 2 1 -0.000301590 0.000157907 -0.000519124 3 1 -0.000417758 -0.000057860 -0.000183893 4 6 0.001107679 0.000080838 -0.001653843 5 1 0.000347727 -0.000180427 0.000659971 6 6 -0.000684275 -0.002558977 0.002371613 7 1 0.000250728 0.000296644 -0.000466231 8 1 0.000167642 0.000730358 -0.000266192 9 6 0.000666132 0.002581481 -0.002432695 10 1 -0.000139581 -0.000726601 0.000302133 11 1 -0.000247388 -0.000298886 0.000461488 12 6 -0.001075817 -0.000127232 0.001729300 13 1 -0.000358220 0.000158619 -0.000665447 14 6 0.001089090 -0.000087695 0.000046571 15 1 0.000420279 0.000069872 0.000181053 16 1 0.000303000 -0.000136107 0.000513219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581481 RMS 0.000920328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001977226 RMS 0.000575610 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.56D-01 RLast= 1.11D-01 DXMaxT set to 3.33D-01 Eigenvalues --- 0.00230 0.00641 0.00647 0.01709 0.01713 Eigenvalues --- 0.03196 0.03197 0.03199 0.03200 0.04086 Eigenvalues --- 0.04089 0.05359 0.05416 0.09241 0.09252 Eigenvalues --- 0.12787 0.12806 0.15911 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21829 0.21955 Eigenvalues --- 0.22001 0.22008 0.27353 0.30829 0.31438 Eigenvalues --- 0.34854 0.35320 0.35389 0.35424 0.36353 Eigenvalues --- 0.36364 0.36638 0.36692 0.36808 0.37725 Eigenvalues --- 0.62888 0.670601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.46916021D-05. Quartic linear search produced a step of -0.01822. Iteration 1 RMS(Cart)= 0.00832642 RMS(Int)= 0.00003108 Iteration 2 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 -0.00052 -0.00049 -0.00035 -0.00085 2.05455 R2 2.05780 -0.00029 -0.00049 0.00023 -0.00026 2.05754 R3 2.52253 -0.00198 -0.00065 -0.00173 -0.00238 2.52015 R4 2.06297 0.00001 -0.00050 0.00108 0.00057 2.06355 R5 2.84954 -0.00179 0.00004 -0.00565 -0.00561 2.84393 R6 2.07293 0.00044 -0.00042 0.00209 0.00167 2.07460 R7 2.07520 0.00056 -0.00043 0.00245 0.00202 2.07723 R8 2.93461 -0.00154 -0.00002 -0.00548 -0.00549 2.92912 R9 2.07518 0.00058 -0.00043 0.00252 0.00209 2.07727 R10 2.07293 0.00043 -0.00042 0.00208 0.00166 2.07459 R11 2.84967 -0.00182 0.00005 -0.00577 -0.00572 2.84395 R12 2.06300 0.00001 -0.00051 0.00107 0.00056 2.06357 R13 2.52243 -0.00193 -0.00064 -0.00167 -0.00231 2.52012 R14 2.05780 -0.00030 -0.00049 0.00022 -0.00027 2.05753 R15 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 A1 2.02930 0.00045 0.00001 0.00271 0.00272 2.03202 A2 2.12904 -0.00017 -0.00004 -0.00099 -0.00103 2.12801 A3 2.12484 -0.00027 0.00003 -0.00173 -0.00170 2.12314 A4 2.08333 -0.00076 0.00009 -0.00481 -0.00473 2.07861 A5 2.18543 -0.00002 -0.00012 0.00016 0.00003 2.18547 A6 2.01423 0.00078 0.00003 0.00471 0.00475 2.01897 A7 1.91481 0.00004 0.00010 0.00129 0.00138 1.91620 A8 1.91882 -0.00021 0.00001 -0.00114 -0.00113 1.91768 A9 1.95971 0.00037 -0.00028 0.00336 0.00308 1.96279 A10 1.87030 -0.00024 0.00017 -0.00534 -0.00516 1.86514 A11 1.91178 -0.00010 -0.00006 0.00028 0.00022 1.91200 A12 1.88609 0.00012 0.00008 0.00111 0.00119 1.88729 A13 1.88620 0.00009 0.00009 0.00094 0.00103 1.88723 A14 1.91216 -0.00012 -0.00005 0.00009 0.00003 1.91219 A15 1.95963 0.00040 -0.00030 0.00356 0.00326 1.96289 A16 1.87020 -0.00023 0.00017 -0.00534 -0.00517 1.86503 A17 1.91852 -0.00020 0.00002 -0.00095 -0.00093 1.91759 A18 1.91481 0.00003 0.00008 0.00126 0.00134 1.91616 A19 2.01407 0.00078 0.00002 0.00476 0.00478 2.01886 A20 2.18545 -0.00001 -0.00012 0.00020 0.00008 2.18554 A21 2.08349 -0.00077 0.00009 -0.00492 -0.00483 2.07866 A22 2.12483 -0.00027 0.00003 -0.00172 -0.00169 2.12314 A23 2.12905 -0.00018 -0.00004 -0.00100 -0.00104 2.12801 A24 2.02930 0.00045 0.00001 0.00271 0.00272 2.03202 D1 -0.00313 -0.00010 0.00001 -0.00243 -0.00242 -0.00555 D2 -3.12267 -0.00017 -0.00003 -0.00576 -0.00578 -3.12845 D3 -3.14109 -0.00001 0.00002 0.00015 0.00016 -3.14092 D4 0.02256 -0.00008 -0.00002 -0.00318 -0.00320 0.01937 D5 -0.11848 -0.00005 -0.00002 0.01423 0.01421 -0.10427 D6 -2.17106 0.00034 -0.00029 0.02063 0.02034 -2.15072 D7 2.01175 0.00010 -0.00022 0.01779 0.01758 2.02933 D8 3.04439 -0.00010 -0.00005 0.01112 0.01106 3.05545 D9 0.99181 0.00029 -0.00033 0.01752 0.01719 1.00900 D10 -1.10856 0.00005 -0.00025 0.01468 0.01442 -1.09414 D11 -1.02389 0.00006 -0.00013 0.00278 0.00265 -1.02124 D12 1.00827 -0.00023 0.00010 -0.00301 -0.00291 1.00536 D13 3.14043 0.00000 -0.00003 0.00108 0.00105 3.14148 D14 1.10806 0.00028 -0.00024 0.00690 0.00667 1.11473 D15 3.14022 0.00000 -0.00001 0.00111 0.00110 3.14133 D16 -1.01080 0.00022 -0.00014 0.00520 0.00506 -1.00573 D17 3.14008 0.00001 -0.00002 0.00132 0.00131 3.14138 D18 -1.11094 -0.00027 0.00021 -0.00447 -0.00426 -1.11520 D19 1.02122 -0.00005 0.00008 -0.00038 -0.00030 1.02092 D20 1.10078 -0.00003 0.00022 -0.01231 -0.01208 1.08869 D21 -2.02060 -0.00007 0.00020 -0.01482 -0.01462 -2.03523 D22 -0.99947 -0.00028 0.00029 -0.01519 -0.01490 -1.01437 D23 2.16234 -0.00032 0.00027 -0.01771 -0.01744 2.14490 D24 -3.05175 0.00010 0.00001 -0.00887 -0.00886 -3.06061 D25 0.11005 0.00007 -0.00001 -0.01139 -0.01140 0.09865 D26 -0.02159 0.00009 0.00012 0.00289 0.00301 -0.01857 D27 3.12409 0.00015 0.00003 0.00493 0.00495 3.12905 D28 3.14096 0.00003 0.00011 0.00018 0.00029 3.14125 D29 0.00345 0.00009 0.00001 0.00221 0.00223 0.00568 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.026673 0.001800 NO RMS Displacement 0.008327 0.001200 NO Predicted change in Energy=-4.883247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018389 0.012266 0.022594 2 1 0 0.013738 0.017562 1.109794 3 1 0 0.995372 0.024747 -0.457866 4 6 0 -1.110408 -0.001701 -0.687424 5 1 0 -2.067831 -0.013313 -0.162419 6 6 0 -1.190304 -0.025979 -2.190048 7 1 0 -0.184353 0.076995 -2.617467 8 1 0 -1.777774 0.831800 -2.546953 9 6 0 -1.851956 -1.320755 -2.727021 10 1 0 -1.264311 -2.178502 -2.370259 11 1 0 -2.857828 -1.424051 -2.299500 12 6 0 -1.932054 -1.345092 -4.229646 13 1 0 -0.974756 -1.328101 -4.754754 14 6 0 -3.060850 -1.365562 -4.939478 15 1 0 -4.037677 -1.383237 -4.458871 16 1 0 -3.056335 -1.371077 -6.026679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087222 0.000000 3 H 1.088804 1.849652 0.000000 4 C 1.333605 2.119921 2.118421 0.000000 5 H 2.094564 2.439755 3.077654 1.091981 0.000000 6 C 2.521545 3.512915 2.789303 1.504943 2.209411 7 H 2.648625 3.732994 2.461373 2.142158 3.095627 8 H 3.240433 4.152625 3.564541 2.144283 2.546439 9 C 3.582669 4.471359 3.881587 2.539636 2.886727 10 H 3.488628 4.308929 3.690220 2.755736 3.195035 11 H 3.965823 4.684808 4.509743 2.770441 2.679813 12 C 4.871159 5.844018 4.967153 3.876486 4.281870 13 H 5.060234 6.097609 4.916792 4.280293 4.900308 14 C 6.000190 6.925302 6.202479 4.872813 5.063098 15 H 6.203437 7.027534 6.581949 4.970046 4.921026 16 H 6.925408 7.891952 7.026830 5.845466 6.100018 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099221 1.764566 0.000000 9 C 1.550022 2.178671 2.161347 0.000000 10 H 2.161321 2.512904 3.058885 1.099243 0.000000 11 H 2.178811 3.082484 2.513287 1.097826 1.764511 12 C 2.539726 2.770543 2.755743 1.504955 2.144242 13 H 2.884388 2.677130 3.191300 2.209352 2.548105 14 C 3.585078 3.968241 3.492687 2.521587 3.238720 15 H 3.885516 4.513441 3.697159 2.789370 3.561784 16 H 4.473377 4.686995 4.312295 3.512949 4.151228 11 12 13 14 15 11 H 0.000000 12 C 2.142138 0.000000 13 H 3.095713 1.091992 0.000000 14 C 2.648419 1.333590 2.094592 0.000000 15 H 2.461015 2.118407 3.077673 1.088800 0.000000 16 H 3.732838 2.119909 2.439798 1.087225 1.849649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988338 0.212543 -0.149981 2 1 0 3.914169 -0.302361 -0.394444 3 1 0 3.016804 1.300592 -0.178828 4 6 0 1.877509 -0.449982 0.175019 5 1 0 1.895939 -1.541684 0.191416 6 6 0 0.554846 0.185013 0.509982 7 1 0 0.666361 1.276379 0.551372 8 1 0 0.226169 -0.140007 1.507287 9 6 0 -0.554207 -0.184804 -0.507762 10 1 0 -0.225564 0.140438 -1.505032 11 1 0 -0.665689 -1.276157 -0.549497 12 6 0 -1.876976 0.450011 -0.172825 13 1 0 -1.894065 1.541812 -0.184011 14 6 0 -2.989441 -0.212792 0.145884 15 1 0 -3.019145 -1.300927 0.169684 16 1 0 -3.915395 0.301986 0.390158 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0180956 1.3407568 1.3218171 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5659809369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. 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) = -234.611683954 A.U. after 14 cycles Convg = 0.2425D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060494 0.000192333 0.000234995 2 1 -0.000071232 0.000036664 -0.000242090 3 1 -0.000189655 -0.000064142 0.000033935 4 6 0.000102837 0.000098599 -0.000420719 5 1 0.000189079 -0.000140489 0.000078731 6 6 -0.000313603 -0.000877939 0.000575372 7 1 -0.000032393 0.000087581 -0.000027716 8 1 0.000161802 0.000199174 -0.000094602 9 6 0.000302037 0.000873086 -0.000588321 10 1 -0.000151708 -0.000187052 0.000096381 11 1 0.000032241 -0.000093153 0.000031108 12 6 -0.000086984 -0.000098735 0.000440401 13 1 -0.000194315 0.000115757 -0.000082950 14 6 -0.000069685 -0.000164515 -0.000243768 15 1 0.000188863 0.000058290 -0.000033729 16 1 0.000072221 -0.000035460 0.000242973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877939 RMS 0.000269628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000396452 RMS 0.000138153 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= 1.35D+00 RLast= 5.62D-02 DXMaxT set to 3.33D-01 Eigenvalues --- 0.00230 0.00481 0.00645 0.01699 0.01705 Eigenvalues --- 0.03149 0.03197 0.03197 0.03213 0.04057 Eigenvalues --- 0.04060 0.04968 0.05405 0.09174 0.09291 Eigenvalues --- 0.12813 0.12890 0.15519 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21257 0.21948 Eigenvalues --- 0.22000 0.22048 0.27198 0.31433 0.31697 Eigenvalues --- 0.35047 0.35321 0.35424 0.35474 0.36356 Eigenvalues --- 0.36419 0.36638 0.36704 0.36808 0.37316 Eigenvalues --- 0.62888 0.681871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.95793078D-06. Quartic linear search produced a step of 0.39535. Iteration 1 RMS(Cart)= 0.00747285 RMS(Int)= 0.00002076 Iteration 2 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05455 -0.00024 -0.00033 -0.00043 -0.00076 2.05379 R2 2.05754 -0.00019 -0.00010 -0.00040 -0.00050 2.05704 R3 2.52015 -0.00015 -0.00094 0.00068 -0.00026 2.51989 R4 2.06355 -0.00013 0.00023 -0.00041 -0.00018 2.06336 R5 2.84393 -0.00030 -0.00222 0.00031 -0.00191 2.84202 R6 2.07460 -0.00001 0.00066 -0.00034 0.00032 2.07491 R7 2.07723 0.00010 0.00080 0.00000 0.00080 2.07803 R8 2.92912 -0.00040 -0.00217 -0.00038 -0.00255 2.92657 R9 2.07727 0.00010 0.00083 -0.00003 0.00080 2.07806 R10 2.07459 -0.00001 0.00066 -0.00033 0.00033 2.07492 R11 2.84395 -0.00031 -0.00226 0.00030 -0.00196 2.84199 R12 2.06357 -0.00013 0.00022 -0.00041 -0.00019 2.06338 R13 2.52012 -0.00014 -0.00091 0.00068 -0.00023 2.51989 R14 2.05753 -0.00019 -0.00011 -0.00039 -0.00050 2.05703 R15 2.05456 -0.00024 -0.00033 -0.00043 -0.00076 2.05379 A1 2.03202 0.00009 0.00108 -0.00008 0.00099 2.03302 A2 2.12801 -0.00006 -0.00041 -0.00020 -0.00061 2.12740 A3 2.12314 -0.00002 -0.00067 0.00030 -0.00038 2.12276 A4 2.07861 -0.00023 -0.00187 -0.00048 -0.00235 2.07626 A5 2.18547 0.00014 0.00001 0.00095 0.00096 2.18643 A6 2.01897 0.00009 0.00188 -0.00047 0.00141 2.02038 A7 1.91620 -0.00012 0.00055 -0.00110 -0.00056 1.91564 A8 1.91768 -0.00010 -0.00045 -0.00010 -0.00056 1.91713 A9 1.96279 0.00033 0.00122 0.00197 0.00319 1.96598 A10 1.86514 -0.00007 -0.00204 -0.00127 -0.00331 1.86183 A11 1.91200 -0.00002 0.00009 0.00045 0.00053 1.91253 A12 1.88729 -0.00004 0.00047 -0.00010 0.00037 1.88765 A13 1.88723 -0.00004 0.00041 -0.00006 0.00035 1.88758 A14 1.91219 -0.00003 0.00001 0.00040 0.00041 1.91260 A15 1.96289 0.00033 0.00129 0.00190 0.00319 1.96608 A16 1.86503 -0.00006 -0.00204 -0.00122 -0.00327 1.86176 A17 1.91759 -0.00010 -0.00037 -0.00009 -0.00046 1.91713 A18 1.91616 -0.00012 0.00053 -0.00108 -0.00055 1.91561 A19 2.01886 0.00010 0.00189 -0.00041 0.00148 2.02034 A20 2.18554 0.00014 0.00003 0.00092 0.00095 2.18649 A21 2.07866 -0.00024 -0.00191 -0.00050 -0.00241 2.07625 A22 2.12314 -0.00002 -0.00067 0.00030 -0.00037 2.12277 A23 2.12801 -0.00006 -0.00041 -0.00021 -0.00062 2.12739 A24 2.03202 0.00009 0.00108 -0.00008 0.00100 2.03302 D1 -0.00555 -0.00002 -0.00096 0.00027 -0.00069 -0.00624 D2 -3.12845 -0.00004 -0.00229 0.00015 -0.00213 -3.13058 D3 -3.14092 -0.00004 0.00006 -0.00178 -0.00172 3.14054 D4 0.01937 -0.00006 -0.00126 -0.00190 -0.00316 0.01620 D5 -0.10427 -0.00002 0.00562 0.00677 0.01239 -0.09188 D6 -2.15072 0.00019 0.00804 0.00902 0.01707 -2.13366 D7 2.02933 0.00009 0.00695 0.00791 0.01487 2.04419 D8 3.05545 -0.00004 0.00437 0.00665 0.01102 3.06647 D9 1.00900 0.00018 0.00680 0.00891 0.01570 1.02470 D10 -1.09414 0.00008 0.00570 0.00780 0.01350 -1.08064 D11 -1.02124 0.00006 0.00105 -0.00029 0.00076 -1.02048 D12 1.00536 -0.00005 -0.00115 -0.00157 -0.00272 1.00264 D13 3.14148 0.00000 0.00041 -0.00136 -0.00094 3.14054 D14 1.11473 0.00011 0.00264 -0.00003 0.00261 1.11734 D15 3.14133 0.00000 0.00044 -0.00130 -0.00087 3.14046 D16 -1.00573 0.00005 0.00200 -0.00110 0.00091 -1.00483 D17 3.14138 0.00000 0.00052 -0.00135 -0.00083 3.14055 D18 -1.11520 -0.00011 -0.00168 -0.00262 -0.00431 -1.11951 D19 1.02092 -0.00006 -0.00012 -0.00242 -0.00254 1.01839 D20 1.08869 -0.00006 -0.00478 -0.00653 -0.01130 1.07739 D21 -2.03523 -0.00008 -0.00578 -0.00686 -0.01264 -2.04787 D22 -1.01437 -0.00016 -0.00589 -0.00766 -0.01355 -1.02791 D23 2.14490 -0.00018 -0.00690 -0.00799 -0.01488 2.13001 D24 -3.06061 0.00004 -0.00350 -0.00548 -0.00898 -3.06959 D25 0.09865 0.00003 -0.00451 -0.00581 -0.01032 0.08833 D26 -0.01857 0.00006 0.00119 0.00167 0.00286 -0.01571 D27 3.12905 0.00004 0.00196 0.00011 0.00206 3.13111 D28 3.14125 0.00004 0.00011 0.00133 0.00144 -3.14049 D29 0.00568 0.00002 0.00088 -0.00023 0.00065 0.00633 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.021441 0.001800 NO RMS Displacement 0.007469 0.001200 NO Predicted change in Energy=-1.401541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019706 0.017017 0.025371 2 1 0 0.012623 0.023610 1.112148 3 1 0 0.996938 0.034991 -0.453807 4 6 0 -1.107712 -0.005975 -0.686344 5 1 0 -2.064532 -0.024476 -0.160640 6 6 0 -1.186449 -0.030066 -2.188021 7 1 0 -0.179359 0.068855 -2.614143 8 1 0 -1.766428 0.833183 -2.545295 9 6 0 -1.854870 -1.317895 -2.729411 10 1 0 -1.274203 -2.181055 -2.372983 11 1 0 -2.861530 -1.417484 -2.302426 12 6 0 -1.934979 -1.341462 -4.231009 13 1 0 -0.978713 -1.319215 -4.757590 14 6 0 -3.062947 -1.368614 -4.941704 15 1 0 -4.039672 -1.390358 -4.461655 16 1 0 -3.056810 -1.375054 -6.028488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086821 0.000000 3 H 1.088538 1.849654 0.000000 4 C 1.333468 2.119103 2.117853 0.000000 5 H 2.092933 2.436570 3.076049 1.091884 0.000000 6 C 2.521137 3.511662 2.789070 1.503933 2.209374 7 H 2.647517 3.731508 2.460055 2.140993 3.095524 8 H 3.234922 4.146965 3.556349 2.143313 2.551671 9 C 3.589547 4.477135 3.891206 2.540375 2.883657 10 H 3.501117 4.320024 3.708393 2.757435 3.189030 11 H 3.972147 4.690077 4.518280 2.771274 2.676364 12 C 4.876785 5.848581 4.975743 3.877183 4.280087 13 H 5.065478 6.102438 4.925405 4.279753 4.897683 14 C 6.007874 6.931561 6.212406 4.877276 5.065779 15 H 6.212298 7.034747 6.592564 4.976533 4.926006 16 H 6.931956 7.897238 7.035493 5.849092 6.102485 6 7 8 9 10 6 C 0.000000 7 H 1.097997 0.000000 8 H 1.099645 1.762874 0.000000 9 C 1.548674 2.178003 2.160753 0.000000 10 H 2.160709 2.513750 3.059020 1.099664 0.000000 11 H 2.178052 3.082274 2.514703 1.097998 1.762846 12 C 2.540444 2.772265 2.756650 1.503918 2.143316 13 H 2.882316 2.675831 3.185524 2.209335 2.552731 14 C 3.591061 3.974788 3.503091 2.521162 3.233882 15 H 3.893672 4.521572 3.712709 2.789135 3.554654 16 H 4.478440 4.692798 4.321346 3.511671 4.146088 11 12 13 14 15 11 H 0.000000 12 C 2.140960 0.000000 13 H 3.095559 1.091891 0.000000 14 C 2.647403 1.333468 2.092933 0.000000 15 H 2.459882 2.117857 3.076053 1.088536 0.000000 16 H 3.731417 2.119095 2.436552 1.086821 1.849654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992704 -0.208632 -0.150059 2 1 0 -3.917151 0.312483 -0.384613 3 1 0 -3.024442 -1.295922 -0.191413 4 6 0 -1.878262 0.446412 0.177162 5 1 0 -1.895098 1.537832 0.204192 6 6 0 -0.557349 -0.195131 0.501856 7 1 0 -0.669921 -1.287168 0.521347 8 1 0 -0.233184 0.106673 1.508360 9 6 0 0.556904 0.193937 -0.500868 10 1 0 0.233129 -0.108876 -1.507216 11 1 0 0.668734 1.286035 -0.521266 12 6 0 1.878215 -0.446385 -0.175457 13 1 0 1.895011 -1.537902 -0.198602 14 6 0 2.993182 0.209813 0.147636 15 1 0 3.024992 1.297239 0.185091 16 1 0 3.918014 -0.310480 0.382498 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1320146 1.3383272 1.3188542 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5573164144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. 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) = -234.611700465 A.U. after 14 cycles Convg = 0.2426D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103962 0.000087349 -0.000034335 2 1 -0.000002163 0.000038064 0.000013077 3 1 0.000013817 -0.000012361 0.000030295 4 6 -0.000083371 -0.000073302 0.000171433 5 1 -0.000008947 -0.000067530 -0.000056940 6 6 -0.000010102 0.000021717 -0.000260747 7 1 -0.000018849 -0.000052369 0.000027476 8 1 0.000062759 0.000014202 0.000036915 9 6 0.000001152 -0.000014795 0.000269115 10 1 -0.000064721 -0.000006501 -0.000035821 11 1 0.000016895 0.000049459 -0.000030609 12 6 0.000096015 0.000057630 -0.000180020 13 1 0.000007267 0.000057769 0.000055005 14 6 -0.000101591 -0.000078540 0.000037228 15 1 -0.000014356 0.000011529 -0.000029644 16 1 0.000002232 -0.000032319 -0.000012428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269115 RMS 0.000079517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136133 RMS 0.000042758 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.18D+00 RLast= 4.75D-02 DXMaxT set to 3.33D-01 Eigenvalues --- 0.00230 0.00363 0.00645 0.01688 0.01702 Eigenvalues --- 0.03123 0.03197 0.03197 0.03218 0.04031 Eigenvalues --- 0.04034 0.05347 0.05395 0.09146 0.09327 Eigenvalues --- 0.12837 0.12920 0.15886 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16709 0.21688 0.21944 Eigenvalues --- 0.22001 0.22058 0.27077 0.31437 0.33236 Eigenvalues --- 0.35244 0.35325 0.35424 0.35597 0.36356 Eigenvalues --- 0.36455 0.36638 0.36713 0.36808 0.37475 Eigenvalues --- 0.62888 0.693381000.000001000.000001000.00000 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=-2.60020268D-06. Quartic linear search produced a step of 0.23753. Iteration 1 RMS(Cart)= 0.00480634 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00001 -0.00018 0.00012 -0.00006 2.05373 R2 2.05704 0.00000 -0.00012 0.00007 -0.00005 2.05699 R3 2.51989 0.00011 -0.00006 0.00012 0.00006 2.51995 R4 2.06336 -0.00002 -0.00004 0.00004 0.00000 2.06336 R5 2.84202 0.00013 -0.00045 0.00037 -0.00008 2.84194 R6 2.07491 -0.00003 0.00008 -0.00002 0.00006 2.07497 R7 2.07803 -0.00003 0.00019 -0.00005 0.00014 2.07816 R8 2.92657 -0.00005 -0.00060 -0.00026 -0.00086 2.92571 R9 2.07806 -0.00004 0.00019 -0.00007 0.00012 2.07818 R10 2.07492 -0.00003 0.00008 -0.00002 0.00006 2.07498 R11 2.84199 0.00014 -0.00047 0.00039 -0.00007 2.84192 R12 2.06338 -0.00002 -0.00005 0.00004 -0.00001 2.06337 R13 2.51989 0.00010 -0.00005 0.00012 0.00006 2.51995 R14 2.05703 0.00000 -0.00012 0.00008 -0.00004 2.05699 R15 2.05379 0.00001 -0.00018 0.00012 -0.00006 2.05373 A1 2.03302 -0.00002 0.00024 -0.00012 0.00011 2.03313 A2 2.12740 -0.00002 -0.00015 -0.00017 -0.00032 2.12708 A3 2.12276 0.00005 -0.00009 0.00029 0.00020 2.12296 A4 2.07626 0.00006 -0.00056 0.00043 -0.00013 2.07613 A5 2.18643 0.00000 0.00023 -0.00010 0.00013 2.18655 A6 2.02038 -0.00006 0.00033 -0.00030 0.00003 2.02041 A7 1.91564 -0.00001 -0.00013 0.00002 -0.00011 1.91552 A8 1.91713 -0.00002 -0.00013 -0.00032 -0.00045 1.91667 A9 1.96598 -0.00002 0.00076 -0.00035 0.00041 1.96639 A10 1.86183 0.00000 -0.00079 0.00031 -0.00048 1.86135 A11 1.91253 0.00002 0.00013 0.00016 0.00029 1.91282 A12 1.88765 0.00002 0.00009 0.00022 0.00031 1.88796 A13 1.88758 0.00003 0.00008 0.00023 0.00031 1.88789 A14 1.91260 0.00002 0.00010 0.00016 0.00026 1.91285 A15 1.96608 -0.00002 0.00076 -0.00035 0.00041 1.96648 A16 1.86176 0.00000 -0.00078 0.00030 -0.00047 1.86129 A17 1.91713 -0.00002 -0.00011 -0.00037 -0.00048 1.91665 A18 1.91561 0.00000 -0.00013 0.00006 -0.00007 1.91554 A19 2.02034 -0.00005 0.00035 -0.00027 0.00008 2.02042 A20 2.18649 -0.00001 0.00023 -0.00014 0.00009 2.18658 A21 2.07625 0.00006 -0.00057 0.00042 -0.00015 2.07610 A22 2.12277 0.00005 -0.00009 0.00029 0.00020 2.12297 A23 2.12739 -0.00002 -0.00015 -0.00017 -0.00032 2.12707 A24 2.03302 -0.00002 0.00024 -0.00012 0.00012 2.03313 D1 -0.00624 -0.00002 -0.00016 -0.00024 -0.00040 -0.00664 D2 -3.13058 -0.00004 -0.00051 -0.00184 -0.00235 -3.13293 D3 3.14054 0.00000 -0.00041 0.00070 0.00029 3.14083 D4 0.01620 -0.00002 -0.00075 -0.00091 -0.00166 0.01454 D5 -0.09188 0.00006 0.00294 0.00625 0.00919 -0.08269 D6 -2.13366 0.00007 0.00405 0.00605 0.01011 -2.12355 D7 2.04419 0.00007 0.00353 0.00623 0.00976 2.05395 D8 3.06647 0.00003 0.00262 0.00468 0.00730 3.07377 D9 1.02470 0.00005 0.00373 0.00448 0.00821 1.03291 D10 -1.08064 0.00004 0.00321 0.00466 0.00786 -1.07278 D11 -1.02048 -0.00002 0.00018 0.00144 0.00162 -1.01886 D12 1.00264 0.00001 -0.00065 0.00201 0.00137 1.00401 D13 3.14054 0.00000 -0.00022 0.00197 0.00174 -3.14090 D14 1.11734 -0.00002 0.00062 0.00134 0.00196 1.11930 D15 3.14046 0.00000 -0.00021 0.00191 0.00171 -3.14102 D16 -1.00483 0.00000 0.00022 0.00187 0.00208 -1.00275 D17 3.14055 0.00000 -0.00020 0.00191 0.00172 -3.14092 D18 -1.11951 0.00003 -0.00102 0.00249 0.00146 -1.11805 D19 1.01839 0.00002 -0.00060 0.00244 0.00184 1.02022 D20 1.07739 -0.00004 -0.00269 -0.00416 -0.00684 1.07055 D21 -2.04787 -0.00006 -0.00300 -0.00543 -0.00843 -2.05630 D22 -1.02791 -0.00004 -0.00322 -0.00396 -0.00718 -1.03509 D23 2.13001 -0.00006 -0.00354 -0.00523 -0.00876 2.12125 D24 -3.06959 -0.00003 -0.00213 -0.00415 -0.00628 -3.07588 D25 0.08833 -0.00005 -0.00245 -0.00542 -0.00787 0.08046 D26 -0.01571 0.00002 0.00068 0.00078 0.00146 -0.01426 D27 3.13111 0.00003 0.00049 0.00148 0.00197 3.13308 D28 -3.14049 0.00000 0.00034 -0.00052 -0.00018 -3.14067 D29 0.00633 0.00001 0.00015 0.00018 0.00034 0.00667 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.015050 0.001800 NO RMS Displacement 0.004804 0.001200 NO Predicted change in Energy=-3.549188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021524 0.019316 0.026238 2 1 0 0.014208 0.026516 1.112980 3 1 0 0.998656 0.042227 -0.452876 4 6 0 -1.105897 -0.009387 -0.685326 5 1 0 -2.062469 -0.032441 -0.159355 6 6 0 -1.184953 -0.031860 -2.186969 7 1 0 -0.177541 0.064196 -2.613064 8 1 0 -1.761502 0.834301 -2.542965 9 6 0 -1.858071 -1.316075 -2.729814 10 1 0 -1.281868 -2.182224 -2.373199 11 1 0 -2.865713 -1.411855 -2.304194 12 6 0 -1.936341 -1.339109 -4.231479 13 1 0 -0.979553 -1.314295 -4.756989 14 6 0 -3.063330 -1.370374 -4.943618 15 1 0 -4.040670 -1.394956 -4.465014 16 1 0 -3.055418 -1.377980 -6.030353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086790 0.000000 3 H 1.088514 1.849672 0.000000 4 C 1.333501 2.118921 2.117980 0.000000 5 H 2.092880 2.436165 3.076071 1.091882 0.000000 6 C 2.521209 3.511561 2.789394 1.503891 2.209355 7 H 2.647179 3.731164 2.459743 2.140895 3.095638 8 H 3.231746 4.143862 3.551665 2.143000 2.554098 9 C 3.593323 4.480518 3.897476 2.540302 2.880408 10 H 3.507550 4.325712 3.719760 2.757010 3.183082 11 H 3.976846 4.694671 4.524940 2.772112 2.673634 12 C 4.879212 5.850881 4.979974 3.877242 4.278491 13 H 5.065564 6.102612 4.927358 4.277521 4.894292 14 C 6.012240 6.935771 6.217873 4.880255 5.067639 15 H 6.218756 7.041067 6.599815 4.981841 4.930357 16 H 6.935582 7.900785 7.039940 5.851751 6.104509 6 7 8 9 10 6 C 0.000000 7 H 1.098027 0.000000 8 H 1.099717 1.762642 0.000000 9 C 1.548217 2.177833 2.160638 0.000000 10 H 2.160587 2.514652 3.059133 1.099726 0.000000 11 H 2.177862 3.082271 2.514261 1.098030 1.762611 12 C 2.540375 2.771626 2.757782 1.503880 2.142985 13 H 2.879554 2.672055 3.182737 2.209352 2.554829 14 C 3.594306 3.977091 3.509770 2.521215 3.231062 15 H 3.899056 4.525771 3.722696 2.789423 3.550559 16 H 4.481325 4.694668 4.327849 3.511556 4.143315 11 12 13 14 15 11 H 0.000000 12 C 2.140900 0.000000 13 H 3.095694 1.091887 0.000000 14 C 2.647137 1.333501 2.092869 0.000000 15 H 2.459664 2.117985 3.076067 1.088513 0.000000 16 H 3.731138 2.118912 2.436129 1.086789 1.849674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994959 0.207276 -0.150376 2 1 0 3.919252 -0.316712 -0.378918 3 1 0 3.028472 1.294225 -0.198143 4 6 0 1.878820 -0.444350 0.178014 5 1 0 1.894332 -1.535600 0.211772 6 6 0 0.558471 0.200771 0.497681 7 1 0 0.670822 1.293021 0.503155 8 1 0 0.237598 -0.088010 1.509127 9 6 0 -0.558241 -0.201385 -0.496401 10 1 0 -0.236990 0.086798 -1.507908 11 1 0 -0.671023 -1.293596 -0.501466 12 6 0 -1.878412 0.444406 -0.177407 13 1 0 -1.892951 1.535721 -0.209615 14 6 0 -2.995557 -0.206708 0.148572 15 1 0 -3.030058 -1.293688 0.194884 16 1 0 -3.919690 0.317778 0.376617 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1903976 1.3370283 1.3171894 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5370009674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. SCF Done: E(RB+HF-LYP) = -234.611705646 A.U. after 12 cycles Convg = 0.6625D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032061 0.000087216 -0.000054475 2 1 0.000019408 -0.000000686 0.000036140 3 1 0.000019491 -0.000016146 0.000020201 4 6 -0.000024166 0.000001684 0.000213454 5 1 -0.000019503 -0.000057995 -0.000062049 6 6 0.000041992 0.000128434 -0.000246373 7 1 -0.000021020 -0.000061557 0.000039981 8 1 0.000037192 -0.000016034 0.000030862 9 6 -0.000043525 -0.000133781 0.000255274 10 1 -0.000030291 0.000019036 -0.000038240 11 1 0.000023327 0.000055605 -0.000040513 12 6 0.000016810 0.000008670 -0.000218928 13 1 0.000019639 0.000047477 0.000066541 14 6 -0.000031691 -0.000072811 0.000054903 15 1 -0.000019619 0.000013402 -0.000020339 16 1 -0.000020103 -0.000002514 -0.000036438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255274 RMS 0.000081115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162222 RMS 0.000041129 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= 1.46D+00 RLast= 2.93D-02 DXMaxT set to 3.33D-01 Eigenvalues --- 0.00229 0.00235 0.00645 0.01701 0.01744 Eigenvalues --- 0.03137 0.03197 0.03198 0.03299 0.04028 Eigenvalues --- 0.04036 0.05392 0.05488 0.09150 0.09333 Eigenvalues --- 0.12841 0.12924 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16602 0.21828 0.21946 Eigenvalues --- 0.22002 0.22113 0.27608 0.31436 0.33127 Eigenvalues --- 0.35139 0.35321 0.35424 0.35500 0.36356 Eigenvalues --- 0.36410 0.36638 0.36702 0.36808 0.38052 Eigenvalues --- 0.62888 0.686251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.01629672D-07. Quartic linear search produced a step of 0.28889. Iteration 1 RMS(Cart)= 0.00284805 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 R2 2.05699 0.00001 -0.00001 0.00000 -0.00002 2.05698 R3 2.51995 0.00006 0.00002 0.00001 0.00003 2.51998 R4 2.06336 -0.00001 0.00000 -0.00003 -0.00004 2.06332 R5 2.84194 0.00016 -0.00002 0.00043 0.00040 2.84235 R6 2.07497 -0.00004 0.00002 -0.00011 -0.00009 2.07488 R7 2.07816 -0.00004 0.00004 -0.00010 -0.00006 2.07810 R8 2.92571 0.00007 -0.00025 0.00021 -0.00004 2.92566 R9 2.07818 -0.00004 0.00003 -0.00010 -0.00007 2.07812 R10 2.07498 -0.00004 0.00002 -0.00011 -0.00010 2.07488 R11 2.84192 0.00016 -0.00002 0.00043 0.00041 2.84233 R12 2.06337 -0.00001 0.00000 -0.00004 -0.00004 2.06332 R13 2.51995 0.00006 0.00002 0.00002 0.00004 2.51999 R14 2.05699 0.00001 -0.00001 0.00000 -0.00001 2.05698 R15 2.05373 0.00004 -0.00002 0.00008 0.00006 2.05379 A1 2.03313 -0.00003 0.00003 -0.00016 -0.00012 2.03301 A2 2.12708 0.00001 -0.00009 0.00006 -0.00003 2.12705 A3 2.12296 0.00002 0.00006 0.00010 0.00016 2.12312 A4 2.07613 0.00007 -0.00004 0.00034 0.00030 2.07643 A5 2.18655 0.00000 0.00004 -0.00001 0.00002 2.18657 A6 2.02041 -0.00007 0.00001 -0.00034 -0.00033 2.02009 A7 1.91552 -0.00001 -0.00003 -0.00010 -0.00013 1.91539 A8 1.91667 -0.00001 -0.00013 -0.00017 -0.00030 1.91637 A9 1.96639 -0.00001 0.00012 -0.00007 0.00004 1.96643 A10 1.86135 0.00002 -0.00014 0.00028 0.00014 1.86149 A11 1.91282 0.00001 0.00008 0.00004 0.00012 1.91294 A12 1.88796 0.00001 0.00009 0.00005 0.00014 1.88810 A13 1.88789 0.00001 0.00009 0.00011 0.00020 1.88809 A14 1.91285 0.00001 0.00007 0.00003 0.00011 1.91296 A15 1.96648 -0.00002 0.00012 -0.00014 -0.00002 1.96646 A16 1.86129 0.00002 -0.00014 0.00032 0.00018 1.86147 A17 1.91665 -0.00001 -0.00014 -0.00013 -0.00027 1.91639 A18 1.91554 -0.00001 -0.00002 -0.00016 -0.00018 1.91536 A19 2.02042 -0.00007 0.00002 -0.00037 -0.00035 2.02007 A20 2.18658 0.00000 0.00003 0.00000 0.00003 2.18660 A21 2.07610 0.00007 -0.00004 0.00037 0.00032 2.07642 A22 2.12297 0.00002 0.00006 0.00010 0.00015 2.12312 A23 2.12707 0.00001 -0.00009 0.00007 -0.00002 2.12704 A24 2.03313 -0.00003 0.00003 -0.00016 -0.00013 2.03301 D1 -0.00664 0.00001 -0.00012 0.00009 -0.00002 -0.00666 D2 -3.13293 0.00001 -0.00068 0.00069 0.00001 -3.13292 D3 3.14083 -0.00002 0.00008 -0.00077 -0.00068 3.14015 D4 0.01454 -0.00001 -0.00048 -0.00017 -0.00065 0.01389 D5 -0.08269 0.00004 0.00266 0.00163 0.00429 -0.07840 D6 -2.12355 0.00003 0.00292 0.00145 0.00437 -2.11918 D7 2.05395 0.00004 0.00282 0.00156 0.00438 2.05833 D8 3.07377 0.00004 0.00211 0.00221 0.00431 3.07809 D9 1.03291 0.00003 0.00237 0.00203 0.00440 1.03731 D10 -1.07278 0.00004 0.00227 0.00213 0.00441 -1.06837 D11 -1.01886 -0.00002 0.00047 -0.00341 -0.00294 -1.02181 D12 1.00401 0.00001 0.00039 -0.00295 -0.00256 1.00145 D13 -3.14090 0.00000 0.00050 -0.00323 -0.00273 3.13955 D14 1.11930 -0.00003 0.00057 -0.00356 -0.00299 1.11630 D15 -3.14102 0.00000 0.00049 -0.00310 -0.00261 3.13956 D16 -1.00275 -0.00001 0.00060 -0.00338 -0.00278 -1.00553 D17 -3.14092 0.00000 0.00050 -0.00318 -0.00269 3.13958 D18 -1.11805 0.00003 0.00042 -0.00272 -0.00230 -1.12035 D19 1.02022 0.00001 0.00053 -0.00301 -0.00247 1.01775 D20 1.07055 -0.00003 -0.00198 -0.00162 -0.00360 1.06694 D21 -2.05630 -0.00003 -0.00243 -0.00122 -0.00365 -2.05995 D22 -1.03509 -0.00003 -0.00207 -0.00158 -0.00366 -1.03875 D23 2.12125 -0.00002 -0.00253 -0.00118 -0.00371 2.11754 D24 -3.07588 -0.00004 -0.00182 -0.00180 -0.00361 -3.07949 D25 0.08046 -0.00004 -0.00227 -0.00139 -0.00367 0.07680 D26 -0.01426 0.00001 0.00042 0.00018 0.00060 -0.01365 D27 3.13308 0.00000 0.00057 -0.00047 0.00010 3.13318 D28 -3.14067 0.00001 -0.00005 0.00060 0.00055 -3.14012 D29 0.00667 0.00000 0.00010 -0.00005 0.00005 0.00672 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009410 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy=-1.456494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020945 0.021057 0.027741 2 1 0 0.012113 0.028557 1.114500 3 1 0 0.998760 0.045185 -0.449900 4 6 0 -1.105465 -0.010119 -0.685349 5 1 0 -2.062842 -0.034970 -0.160965 6 6 0 -1.182491 -0.033202 -2.187303 7 1 0 -0.174259 0.060341 -2.611891 8 1 0 -1.756522 0.834204 -2.544234 9 6 0 -1.857871 -1.316067 -2.730468 10 1 0 -1.282619 -2.183376 -2.375247 11 1 0 -2.865322 -1.410724 -2.304278 12 6 0 -1.937441 -1.337907 -4.232299 13 1 0 -0.981017 -1.310514 -4.758292 14 6 0 -3.064990 -1.371043 -4.943503 15 1 0 -4.041940 -1.397693 -4.464231 16 1 0 -3.057975 -1.377727 -6.030280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086821 0.000000 3 H 1.088506 1.849621 0.000000 4 C 1.333517 2.118946 2.118079 0.000000 5 H 2.093064 2.436449 3.076250 1.091863 0.000000 6 C 2.521432 3.511807 2.789725 1.504105 2.209313 7 H 2.647131 3.731184 2.459757 2.140952 3.095620 8 H 3.230426 4.142882 3.549699 2.142944 2.555242 9 C 3.595214 4.482034 3.900555 2.540497 2.878466 10 H 3.511860 4.329817 3.725337 2.758657 3.182364 11 H 3.977291 4.694593 4.526535 2.771231 2.670293 12 C 4.881598 5.852883 4.984051 3.877636 4.276579 13 H 5.067852 6.104843 4.931498 4.277310 4.892113 14 C 6.014499 6.937351 6.221915 4.880955 5.065773 15 H 6.220747 7.042142 6.603438 4.982790 4.928685 16 H 6.938009 7.902592 7.044318 5.852431 6.102635 6 7 8 9 10 6 C 0.000000 7 H 1.097979 0.000000 8 H 1.099684 1.762668 0.000000 9 C 1.548195 2.177868 2.160699 0.000000 10 H 2.160694 2.513709 3.059237 1.099691 0.000000 11 H 2.177882 3.082285 2.515297 1.097978 1.762661 12 C 2.540515 2.773019 2.756875 1.504096 2.142954 13 H 2.877864 2.671543 3.178565 2.209293 2.555730 14 C 3.595867 3.980151 3.511651 2.521444 3.229964 15 H 3.901626 4.529457 3.727048 2.789759 3.548943 16 H 4.482596 4.697792 4.328850 3.511811 4.142490 11 12 13 14 15 11 H 0.000000 12 C 2.140918 0.000000 13 H 3.095615 1.091864 0.000000 14 C 2.647065 1.333519 2.093062 0.000000 15 H 2.459674 2.118084 3.076251 1.088505 0.000000 16 H 3.731126 2.118943 2.436438 1.086821 1.849621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996518 -0.204878 0.150090 2 1 0 3.920122 0.321688 0.375620 3 1 0 3.032130 -1.291548 0.202309 4 6 0 1.878740 0.443497 -0.179226 5 1 0 1.891841 1.534630 -0.216944 6 6 0 0.559003 -0.205282 -0.494995 7 1 0 0.672515 -1.297374 -0.492378 8 1 0 0.238794 0.075892 -1.508757 9 6 0 -0.558745 0.203141 0.495328 10 1 0 -0.239423 -0.079924 1.508851 11 1 0 -0.670853 1.295380 0.494267 12 6 0 -1.879169 -0.443422 0.177928 13 1 0 -1.893362 -1.534640 0.212688 14 6 0 -2.996389 0.206968 -0.149309 15 1 0 -3.030923 1.293808 -0.198599 16 1 0 -3.920593 -0.318062 -0.375956 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2136115 1.3363002 1.3163078 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5171178724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. SCF Done: E(RB+HF-LYP) = -234.611707640 A.U. after 13 cycles Convg = 0.1928D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003616 0.000038907 -0.000025320 2 1 0.000013329 0.000013107 0.000018341 3 1 0.000013753 0.000000276 0.000004301 4 6 0.000012995 -0.000039383 0.000084026 5 1 -0.000014831 -0.000025841 -0.000029701 6 6 0.000026686 0.000088613 -0.000105566 7 1 -0.000006039 -0.000038892 0.000012260 8 1 0.000014682 -0.000002715 0.000011668 9 6 -0.000033764 -0.000079330 0.000106442 10 1 -0.000023047 0.000006030 0.000000456 11 1 0.000001096 0.000041816 -0.000018004 12 6 0.000003822 0.000022056 -0.000091446 13 1 0.000014983 0.000021375 0.000025253 14 6 0.000007224 -0.000035584 0.000028581 15 1 -0.000013914 -0.000002029 -0.000003544 16 1 -0.000013362 -0.000008406 -0.000017747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106442 RMS 0.000038154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065225 RMS 0.000019303 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= 1.37D+00 RLast= 1.62D-02 DXMaxT set to 3.33D-01 Eigenvalues --- 0.00219 0.00252 0.00645 0.01702 0.01758 Eigenvalues --- 0.03143 0.03197 0.03199 0.03330 0.04032 Eigenvalues --- 0.04040 0.04998 0.05396 0.09189 0.09336 Eigenvalues --- 0.12841 0.12952 0.14837 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16092 0.21631 0.21958 Eigenvalues --- 0.22011 0.22080 0.27299 0.30024 0.31443 Eigenvalues --- 0.35042 0.35321 0.35424 0.35430 0.36356 Eigenvalues --- 0.36409 0.36638 0.36697 0.36808 0.37955 Eigenvalues --- 0.62891 0.679631000.000001000.000001000.00000 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=-1.40176443D-06. Quartic linear search produced a step of 0.25112. Iteration 1 RMS(Cart)= 0.00494434 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00002 0.00001 0.00005 0.00006 2.05386 R2 2.05698 0.00001 0.00000 0.00001 0.00001 2.05699 R3 2.51998 0.00002 0.00001 0.00000 0.00000 2.51999 R4 2.06332 0.00000 -0.00001 0.00000 -0.00001 2.06331 R5 2.84235 0.00006 0.00010 0.00019 0.00029 2.84264 R6 2.07488 -0.00002 -0.00002 -0.00004 -0.00006 2.07482 R7 2.07810 -0.00001 -0.00002 0.00000 -0.00002 2.07808 R8 2.92566 0.00003 -0.00001 -0.00005 -0.00006 2.92560 R9 2.07812 -0.00002 -0.00002 -0.00002 -0.00003 2.07808 R10 2.07488 -0.00001 -0.00002 -0.00003 -0.00006 2.07482 R11 2.84233 0.00007 0.00010 0.00022 0.00032 2.84265 R12 2.06332 0.00000 -0.00001 0.00001 0.00000 2.06332 R13 2.51999 0.00001 0.00001 -0.00001 0.00000 2.51998 R14 2.05698 0.00001 0.00000 0.00001 0.00001 2.05699 R15 2.05379 0.00002 0.00001 0.00005 0.00006 2.05386 A1 2.03301 -0.00002 -0.00003 -0.00009 -0.00012 2.03288 A2 2.12705 0.00001 -0.00001 0.00005 0.00005 2.12710 A3 2.12312 0.00000 0.00004 0.00004 0.00008 2.12319 A4 2.07643 0.00003 0.00008 0.00021 0.00029 2.07672 A5 2.18657 0.00000 0.00001 0.00003 0.00004 2.18661 A6 2.02009 -0.00003 -0.00008 -0.00024 -0.00032 2.01977 A7 1.91539 0.00000 -0.00003 -0.00014 -0.00017 1.91522 A8 1.91637 0.00001 -0.00008 -0.00005 -0.00013 1.91625 A9 1.96643 -0.00003 0.00001 -0.00008 -0.00007 1.96636 A10 1.86149 0.00001 0.00003 0.00014 0.00017 1.86166 A11 1.91294 0.00001 0.00003 0.00005 0.00009 1.91302 A12 1.88810 0.00000 0.00003 0.00009 0.00013 1.88823 A13 1.88809 0.00000 0.00005 0.00004 0.00009 1.88818 A14 1.91296 0.00001 0.00003 0.00006 0.00008 1.91304 A15 1.96646 -0.00002 -0.00001 -0.00005 -0.00005 1.96641 A16 1.86147 0.00001 0.00005 0.00010 0.00015 1.86162 A17 1.91639 0.00001 -0.00007 -0.00010 -0.00017 1.91622 A18 1.91536 0.00000 -0.00005 -0.00004 -0.00009 1.91527 A19 2.02007 -0.00003 -0.00009 -0.00018 -0.00027 2.01980 A20 2.18660 -0.00001 0.00001 -0.00001 -0.00001 2.18660 A21 2.07642 0.00003 0.00008 0.00020 0.00028 2.07670 A22 2.12312 0.00000 0.00004 0.00003 0.00007 2.12319 A23 2.12704 0.00001 -0.00001 0.00006 0.00005 2.12709 A24 2.03301 -0.00002 -0.00003 -0.00009 -0.00012 2.03289 D1 -0.00666 0.00000 -0.00001 -0.00001 -0.00002 -0.00668 D2 -3.13292 -0.00001 0.00000 -0.00075 -0.00075 -3.13367 D3 3.14015 0.00000 -0.00017 0.00021 0.00004 3.14019 D4 0.01389 0.00000 -0.00016 -0.00053 -0.00069 0.01320 D5 -0.07840 0.00004 0.00108 0.00418 0.00526 -0.07314 D6 -2.11918 0.00002 0.00110 0.00412 0.00522 -2.11396 D7 2.05833 0.00003 0.00110 0.00409 0.00519 2.06352 D8 3.07809 0.00003 0.00108 0.00346 0.00454 3.08262 D9 1.03731 0.00001 0.00110 0.00340 0.00450 1.04181 D10 -1.06837 0.00002 0.00111 0.00337 0.00447 -1.06390 D11 -1.02181 0.00000 -0.00074 0.00675 0.00601 -1.01580 D12 1.00145 0.00001 -0.00064 0.00692 0.00628 1.00773 D13 3.13955 0.00001 -0.00069 0.00688 0.00619 -3.13745 D14 1.11630 -0.00001 -0.00075 0.00655 0.00580 1.12210 D15 3.13956 0.00000 -0.00065 0.00672 0.00607 -3.13756 D16 -1.00553 0.00000 -0.00070 0.00668 0.00598 -0.99955 D17 3.13958 0.00001 -0.00067 0.00680 0.00612 -3.13748 D18 -1.12035 0.00002 -0.00058 0.00697 0.00639 -1.11396 D19 1.01775 0.00001 -0.00062 0.00693 0.00630 1.02405 D20 1.06694 -0.00002 -0.00090 -0.00318 -0.00409 1.06286 D21 -2.05995 -0.00003 -0.00092 -0.00370 -0.00461 -2.06457 D22 -1.03875 -0.00001 -0.00092 -0.00313 -0.00405 -1.04280 D23 2.11754 -0.00002 -0.00093 -0.00365 -0.00458 2.11296 D24 -3.07949 -0.00002 -0.00091 -0.00317 -0.00408 -3.08357 D25 0.07680 -0.00003 -0.00092 -0.00368 -0.00461 0.07219 D26 -0.01365 0.00000 0.00015 0.00034 0.00049 -0.01316 D27 3.13318 0.00000 0.00002 0.00046 0.00048 3.13366 D28 -3.14012 0.00000 0.00014 -0.00019 -0.00005 -3.14017 D29 0.00672 0.00000 0.00001 -0.00007 -0.00006 0.00666 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015615 0.001800 NO RMS Displacement 0.004941 0.001200 NO Predicted change in Energy=-9.864687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024074 0.021863 0.026675 2 1 0 0.017686 0.027958 1.113494 3 1 0 1.000767 0.050191 -0.453037 4 6 0 -1.103805 -0.012491 -0.683947 5 1 0 -2.060061 -0.041494 -0.157745 6 6 0 -1.184179 -0.033035 -2.185918 7 1 0 -0.176729 0.059970 -2.612388 8 1 0 -1.757975 0.835668 -2.540033 9 6 0 -1.862248 -1.314233 -2.729568 10 1 0 -1.290882 -2.183089 -2.371917 11 1 0 -2.871253 -1.405078 -2.306311 12 6 0 -1.937532 -1.337454 -4.231770 13 1 0 -0.979496 -1.309799 -4.754803 14 6 0 -3.063014 -1.372632 -4.946136 15 1 0 -4.041336 -1.399666 -4.469680 16 1 0 -3.052952 -1.380678 -6.032914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086854 0.000000 3 H 1.088510 1.849583 0.000000 4 C 1.333520 2.119002 2.118129 0.000000 5 H 2.093238 2.436782 3.076405 1.091858 0.000000 6 C 2.521598 3.512025 2.789945 1.504260 2.209236 7 H 2.646966 3.731088 2.459551 2.140936 3.095562 8 H 3.228927 4.141694 3.547279 2.142981 2.556553 9 C 3.597255 4.483833 3.903986 2.540538 2.876329 10 H 3.513427 4.330031 3.731126 2.756036 3.174999 11 H 3.982701 4.700492 4.532656 2.774029 2.670904 12 C 4.881598 5.853125 4.983772 3.877844 4.276938 13 H 5.063893 6.100891 4.927089 4.274381 4.889699 14 C 6.016942 6.940568 6.223077 4.884132 5.070161 15 H 6.226196 7.048801 6.607443 4.988498 4.935875 16 H 6.939296 7.904696 7.043795 5.855131 6.107115 6 7 8 9 10 6 C 0.000000 7 H 1.097945 0.000000 8 H 1.099675 1.762749 0.000000 9 C 1.548161 2.177876 2.160757 0.000000 10 H 2.160721 2.516044 3.059303 1.099675 0.000000 11 H 2.177892 3.082290 2.512958 1.097948 1.762719 12 C 2.540582 2.770491 2.759832 1.504266 2.142967 13 H 2.875968 2.666579 3.180293 2.209264 2.556901 14 C 3.597687 3.978615 3.516966 2.521592 3.228606 15 H 3.904689 4.529377 3.732826 2.789930 3.546739 16 H 4.484176 4.695543 4.334670 3.512020 4.141455 11 12 13 14 15 11 H 0.000000 12 C 2.140981 0.000000 13 H 3.095632 1.091861 0.000000 14 C 2.646980 1.333517 2.093228 0.000000 15 H 2.459530 2.118127 3.076400 1.088510 0.000000 16 H 3.731109 2.118998 2.436763 1.086854 1.849585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997214 0.206674 -0.150747 2 1 0 3.921457 -0.319326 -0.375135 3 1 0 3.031951 1.293307 -0.204398 4 6 0 1.879870 -0.442276 0.178919 5 1 0 1.893642 -1.533341 0.218195 6 6 0 0.559466 0.205787 0.494109 7 1 0 0.671109 1.298007 0.485380 8 1 0 0.242066 -0.070672 1.510038 9 6 0 -0.559526 -0.209976 -0.491690 10 1 0 -0.240241 0.062652 -1.508064 11 1 0 -0.674002 -1.301877 -0.479914 12 6 0 -1.878597 0.442481 -0.179972 13 1 0 -1.889250 1.533499 -0.221548 14 6 0 -2.998289 -0.202631 0.149253 15 1 0 -3.036166 -1.289045 0.205143 16 1 0 -3.921398 0.326441 0.371074 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2420203 1.3355483 1.3153609 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4990050361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. SCF Done: E(RB+HF-LYP) = -234.611709088 A.U. after 13 cycles Convg = 0.2093D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014529 0.000025949 -0.000001066 2 1 0.000003615 0.000002757 -0.000003118 3 1 0.000004818 0.000000453 -0.000004519 4 6 -0.000014832 0.000010919 -0.000008820 5 1 -0.000002181 -0.000015705 0.000005911 6 6 0.000017693 0.000013665 0.000014430 7 1 0.000011108 -0.000026386 0.000001396 8 1 0.000024336 0.000004995 -0.000021230 9 6 -0.000012237 -0.000025537 -0.000007327 10 1 0.000000841 -0.000006162 -0.000008905 11 1 -0.000000188 0.000011673 0.000009631 12 6 -0.000023413 0.000017633 0.000016311 13 1 0.000003456 0.000011535 0.000005475 14 6 0.000010515 -0.000018762 -0.000003498 15 1 -0.000004755 0.000002887 0.000003199 16 1 -0.000004248 -0.000009916 0.000002130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026386 RMS 0.000012416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017050 RMS 0.000008442 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= 1.47D+00 RLast= 2.44D-02 DXMaxT set to 3.33D-01 Eigenvalues --- 0.00216 0.00267 0.00646 0.01702 0.01766 Eigenvalues --- 0.03133 0.03197 0.03202 0.03349 0.04025 Eigenvalues --- 0.04048 0.04818 0.05401 0.09177 0.09338 Eigenvalues --- 0.12843 0.12961 0.14384 0.16000 0.16000 Eigenvalues --- 0.16006 0.16015 0.16127 0.21467 0.21959 Eigenvalues --- 0.22023 0.22084 0.27371 0.30211 0.31447 Eigenvalues --- 0.35105 0.35322 0.35425 0.35439 0.36357 Eigenvalues --- 0.36424 0.36638 0.36709 0.36808 0.37811 Eigenvalues --- 0.62893 0.684621000.000001000.000001000.00000 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=-1.36253826D-06. Quartic linear search produced a step of 0.01131. Iteration 1 RMS(Cart)= 0.00451107 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05386 0.00000 0.00000 0.00000 0.00000 2.05385 R2 2.05699 0.00001 0.00000 0.00001 0.00001 2.05700 R3 2.51999 -0.00001 0.00000 -0.00003 -0.00003 2.51996 R4 2.06331 0.00001 0.00000 0.00003 0.00003 2.06335 R5 2.84264 -0.00001 0.00000 0.00000 0.00000 2.84264 R6 2.07482 0.00001 0.00000 0.00003 0.00003 2.07485 R7 2.07808 0.00000 0.00000 0.00007 0.00006 2.07815 R8 2.92560 0.00001 0.00000 -0.00028 -0.00028 2.92532 R9 2.07808 0.00000 0.00000 0.00007 0.00007 2.07815 R10 2.07482 0.00000 0.00000 0.00002 0.00002 2.07484 R11 2.84265 -0.00002 0.00000 -0.00003 -0.00002 2.84263 R12 2.06332 0.00000 0.00000 0.00002 0.00002 2.06334 R13 2.51998 0.00000 0.00000 -0.00001 -0.00001 2.51997 R14 2.05699 0.00000 0.00000 0.00001 0.00001 2.05700 R15 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 A1 2.03288 0.00000 0.00000 -0.00001 -0.00001 2.03288 A2 2.12710 0.00001 0.00000 0.00000 0.00000 2.12710 A3 2.12319 0.00000 0.00000 0.00000 0.00000 2.12320 A4 2.07672 0.00000 0.00000 0.00001 0.00001 2.07673 A5 2.18661 -0.00001 0.00000 0.00001 0.00001 2.18662 A6 2.01977 0.00001 0.00000 -0.00002 -0.00002 2.01975 A7 1.91522 0.00001 0.00000 0.00000 0.00000 1.91522 A8 1.91625 0.00000 0.00000 -0.00017 -0.00017 1.91608 A9 1.96636 0.00000 0.00000 0.00016 0.00016 1.96652 A10 1.86166 0.00000 0.00000 -0.00015 -0.00015 1.86151 A11 1.91302 0.00000 0.00000 0.00009 0.00010 1.91312 A12 1.88823 0.00000 0.00000 0.00005 0.00005 1.88828 A13 1.88818 0.00000 0.00000 0.00017 0.00017 1.88835 A14 1.91304 0.00000 0.00000 0.00007 0.00007 1.91311 A15 1.96641 -0.00002 0.00000 0.00005 0.00004 1.96645 A16 1.86162 0.00000 0.00000 -0.00005 -0.00004 1.86157 A17 1.91622 0.00001 0.00000 -0.00010 -0.00010 1.91611 A18 1.91527 0.00000 0.00000 -0.00014 -0.00014 1.91513 A19 2.01980 -0.00001 0.00000 -0.00010 -0.00010 2.01970 A20 2.18660 0.00000 0.00000 0.00006 0.00006 2.18666 A21 2.07670 0.00000 0.00000 0.00005 0.00005 2.07676 A22 2.12319 0.00000 0.00000 0.00001 0.00001 2.12320 A23 2.12709 0.00001 0.00000 0.00001 0.00001 2.12710 A24 2.03289 0.00000 0.00000 -0.00001 -0.00002 2.03287 D1 -0.00668 0.00000 0.00000 -0.00007 -0.00007 -0.00675 D2 -3.13367 0.00000 -0.00001 -0.00072 -0.00073 -3.13440 D3 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D4 0.01320 0.00000 -0.00001 -0.00065 -0.00066 0.01254 D5 -0.07314 0.00002 0.00006 0.00643 0.00649 -0.06666 D6 -2.11396 0.00001 0.00006 0.00671 0.00677 -2.10719 D7 2.06352 0.00002 0.00006 0.00666 0.00672 2.07024 D8 3.08262 0.00002 0.00005 0.00580 0.00585 3.08847 D9 1.04181 0.00001 0.00005 0.00608 0.00613 1.04794 D10 -1.06390 0.00002 0.00005 0.00603 0.00608 -1.05781 D11 -1.01580 -0.00002 0.00007 -0.00480 -0.00473 -1.02053 D12 1.00773 -0.00001 0.00007 -0.00472 -0.00465 1.00308 D13 -3.13745 -0.00002 0.00007 -0.00482 -0.00475 3.14099 D14 1.12210 -0.00001 0.00007 -0.00461 -0.00455 1.11755 D15 -3.13756 0.00000 0.00007 -0.00454 -0.00447 3.14116 D16 -0.99955 -0.00001 0.00007 -0.00463 -0.00457 -1.00411 D17 -3.13748 -0.00001 0.00007 -0.00472 -0.00465 3.14105 D18 -1.11396 -0.00001 0.00007 -0.00464 -0.00457 -1.11852 D19 1.02405 -0.00002 0.00007 -0.00474 -0.00467 1.01939 D20 1.06286 -0.00001 -0.00005 -0.00474 -0.00478 1.05808 D21 -2.06457 -0.00001 -0.00005 -0.00540 -0.00545 -2.07002 D22 -1.04280 -0.00001 -0.00005 -0.00491 -0.00496 -1.04776 D23 2.11296 -0.00001 -0.00005 -0.00558 -0.00563 2.10733 D24 -3.08357 -0.00001 -0.00005 -0.00472 -0.00476 -3.08833 D25 0.07219 -0.00002 -0.00005 -0.00538 -0.00543 0.06676 D26 -0.01316 0.00000 0.00001 0.00071 0.00072 -0.01245 D27 3.13366 0.00000 0.00001 0.00085 0.00085 3.13451 D28 -3.14017 0.00000 0.00000 0.00003 0.00003 -3.14014 D29 0.00666 0.00000 0.00000 0.00017 0.00016 0.00682 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.015082 0.001800 NO RMS Displacement 0.004509 0.001200 NO Predicted change in Energy=-6.857636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022772 0.024233 0.028947 2 1 0 0.013852 0.031468 1.115739 3 1 0 1.000501 0.054721 -0.448531 4 6 0 -1.103348 -0.013883 -0.684241 5 1 0 -2.060761 -0.044941 -0.160230 6 6 0 -1.180226 -0.035346 -2.186385 7 1 0 -0.171438 0.053870 -2.610541 8 1 0 -1.749994 0.835275 -2.542397 9 6 0 -1.861587 -1.314291 -2.730798 10 1 0 -1.291544 -2.184939 -2.375286 11 1 0 -2.870205 -1.403734 -2.306296 12 6 0 -1.939159 -1.335286 -4.232904 13 1 0 -0.981961 -1.304116 -4.757292 14 6 0 -3.065589 -1.373165 -4.945622 15 1 0 -4.043117 -1.403701 -4.467740 16 1 0 -3.057132 -1.380164 -6.032420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086853 0.000000 3 H 1.088516 1.849583 0.000000 4 C 1.333506 2.118990 2.118123 0.000000 5 H 2.093248 2.436792 3.076422 1.091875 0.000000 6 C 2.521596 3.512023 2.789949 1.504262 2.209239 7 H 2.646789 3.730951 2.459213 2.140952 3.095695 8 H 3.226809 4.139953 3.543834 2.142886 2.558529 9 C 3.599812 4.485999 3.908259 2.540547 2.873802 10 H 3.519688 4.336332 3.739243 2.758357 3.174548 11 H 3.982684 4.699778 4.534396 2.772099 2.665918 12 C 4.884756 5.855787 4.989509 3.877846 4.273927 13 H 5.067749 6.104746 4.933763 4.274246 4.886953 14 C 6.019720 6.942337 6.228625 4.884404 5.066935 15 H 6.228213 7.049392 6.612043 4.988857 4.932606 16 H 6.942501 7.906948 7.050043 5.855512 6.103949 6 7 8 9 10 6 C 0.000000 7 H 1.097962 0.000000 8 H 1.099709 1.762690 0.000000 9 C 1.548012 2.177827 2.160690 0.000000 10 H 2.160747 2.514408 3.059378 1.099711 0.000000 11 H 2.177819 3.082291 2.514712 1.097958 1.762728 12 C 2.540485 2.772482 2.757704 1.504254 2.142909 13 H 2.873787 2.666386 3.173741 2.209191 2.558445 14 C 3.599687 3.983107 3.519018 2.521613 3.226893 15 H 3.908084 4.534710 3.738765 2.789988 3.543987 16 H 4.485901 4.700313 4.335556 3.512033 4.139999 11 12 13 14 15 11 H 0.000000 12 C 2.140876 0.000000 13 H 3.095605 1.091871 0.000000 14 C 2.646725 1.333509 2.093261 0.000000 15 H 2.459179 2.118129 3.076432 1.088515 0.000000 16 H 3.730884 2.118995 2.436816 1.086854 1.849580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999317 -0.202837 0.150192 2 1 0 3.922589 0.327055 0.369355 3 1 0 3.037286 -1.289047 0.209957 4 6 0 1.879375 0.441035 -0.180556 5 1 0 1.889926 1.531910 -0.226092 6 6 0 0.560295 -0.212597 -0.489746 7 1 0 0.673731 -1.304488 -0.469085 8 1 0 0.243546 0.052181 -1.509022 9 6 0 -0.560307 0.212046 0.490189 10 1 0 -0.243870 -0.053210 1.509440 11 1 0 -0.673436 1.303971 0.469852 12 6 0 -1.879535 -0.440995 0.180426 13 1 0 -1.890473 -1.531871 0.225733 14 6 0 -2.999150 0.203357 -0.150512 15 1 0 -3.036698 1.289591 -0.210107 16 1 0 -3.922569 -0.326149 -0.369992 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2795681 1.3347440 1.3143021 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4857032555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20575167. SCF Done: E(RB+HF-LYP) = -234.611710385 A.U. after 13 cycles Convg = 0.1960D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000228 0.000009838 0.000006029 2 1 0.000002614 0.000001848 -0.000001816 3 1 0.000000722 -0.000005741 -0.000001576 4 6 0.000003027 0.000009230 -0.000013886 5 1 0.000003166 0.000002073 -0.000004046 6 6 0.000011758 0.000035107 0.000018830 7 1 -0.000000578 -0.000007555 0.000000983 8 1 0.000000251 -0.000002679 -0.000003131 9 6 -0.000023189 -0.000023432 -0.000020578 10 1 -0.000005141 0.000005798 0.000006288 11 1 0.000000496 0.000005886 0.000007448 12 6 0.000007697 -0.000022058 0.000007139 13 1 -0.000002754 -0.000003129 -0.000004263 14 6 0.000004619 -0.000010615 -0.000002740 15 1 -0.000000816 0.000002141 0.000002684 16 1 -0.000002099 0.000003288 0.000002637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035107 RMS 0.000010010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032276 RMS 0.000005382 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.89D+00 RLast= 2.44D-02 DXMaxT set to 3.33D-01 Eigenvalues --- 0.00225 0.00272 0.00646 0.01704 0.01780 Eigenvalues --- 0.03129 0.03197 0.03207 0.03369 0.04021 Eigenvalues --- 0.04054 0.04789 0.05404 0.09156 0.09341 Eigenvalues --- 0.12845 0.12969 0.14338 0.16000 0.16000 Eigenvalues --- 0.16005 0.16021 0.16131 0.21382 0.21962 Eigenvalues --- 0.22038 0.22084 0.27479 0.30458 0.31448 Eigenvalues --- 0.35083 0.35324 0.35426 0.35446 0.36359 Eigenvalues --- 0.36426 0.36638 0.36714 0.36808 0.37623 Eigenvalues --- 0.62896 0.686841000.000001000.000001000.00000 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=-2.19506707D-08. Quartic linear search produced a step of -0.02554. Iteration 1 RMS(Cart)= 0.00022978 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R2 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R3 2.51996 0.00000 0.00000 0.00000 0.00001 2.51997 R4 2.06335 0.00000 0.00000 -0.00001 -0.00001 2.06334 R5 2.84264 -0.00001 0.00000 -0.00003 -0.00003 2.84262 R6 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07484 R7 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R8 2.92532 0.00003 0.00001 0.00010 0.00011 2.92543 R9 2.07815 0.00000 0.00000 -0.00001 -0.00001 2.07814 R10 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R11 2.84263 0.00000 0.00000 0.00000 0.00000 2.84263 R12 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51997 0.00000 0.00000 -0.00001 -0.00001 2.51996 R14 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.05386 0.00000 0.00000 0.00000 0.00000 2.05385 A1 2.03288 0.00000 0.00000 -0.00001 -0.00001 2.03287 A2 2.12710 0.00000 0.00000 0.00002 0.00002 2.12712 A3 2.12320 0.00000 0.00000 -0.00001 -0.00001 2.12318 A4 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A5 2.18662 0.00000 0.00000 0.00001 0.00001 2.18664 A6 2.01975 0.00000 0.00000 -0.00001 -0.00001 2.01974 A7 1.91522 0.00000 0.00000 -0.00003 -0.00003 1.91518 A8 1.91608 0.00000 0.00000 0.00005 0.00005 1.91613 A9 1.96652 0.00000 0.00000 -0.00003 -0.00003 1.96648 A10 1.86151 0.00000 0.00000 0.00004 0.00005 1.86156 A11 1.91312 0.00000 0.00000 -0.00004 -0.00004 1.91308 A12 1.88828 0.00000 0.00000 0.00002 0.00002 1.88830 A13 1.88835 0.00000 0.00000 -0.00005 -0.00005 1.88830 A14 1.91311 -0.00001 0.00000 -0.00003 -0.00003 1.91308 A15 1.96645 0.00001 0.00000 0.00002 0.00002 1.96647 A16 1.86157 0.00000 0.00000 -0.00001 -0.00001 1.86156 A17 1.91611 0.00000 0.00000 -0.00001 -0.00001 1.91611 A18 1.91513 0.00001 0.00000 0.00008 0.00008 1.91521 A19 2.01970 0.00001 0.00000 0.00004 0.00005 2.01974 A20 2.18666 0.00000 0.00000 -0.00002 -0.00002 2.18664 A21 2.07676 0.00000 0.00000 -0.00003 -0.00003 2.07673 A22 2.12320 0.00000 0.00000 -0.00002 -0.00002 2.12318 A23 2.12710 0.00000 0.00000 0.00002 0.00002 2.12712 A24 2.03287 0.00000 0.00000 0.00000 0.00000 2.03287 D1 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00677 D2 -3.13440 0.00001 0.00002 0.00018 0.00020 -3.13421 D3 3.14019 -0.00001 0.00000 -0.00024 -0.00024 3.13995 D4 0.01254 0.00000 0.00002 -0.00005 -0.00003 0.01251 D5 -0.06666 0.00000 -0.00017 0.00020 0.00004 -0.06662 D6 -2.10719 0.00000 -0.00017 0.00014 -0.00003 -2.10722 D7 2.07024 0.00000 -0.00017 0.00011 -0.00006 2.07018 D8 3.08847 0.00000 -0.00015 0.00039 0.00024 3.08872 D9 1.04794 0.00000 -0.00016 0.00034 0.00018 1.04812 D10 -1.05781 0.00000 -0.00016 0.00030 0.00014 -1.05767 D11 -1.02053 0.00001 0.00012 0.00021 0.00033 -1.02019 D12 1.00308 0.00000 0.00012 0.00015 0.00027 1.00336 D13 3.14099 0.00001 0.00012 0.00025 0.00037 3.14136 D14 1.11755 0.00000 0.00012 0.00012 0.00024 1.11779 D15 3.14116 0.00000 0.00011 0.00006 0.00018 3.14134 D16 -1.00411 0.00000 0.00012 0.00016 0.00027 -1.00384 D17 3.14105 0.00000 0.00012 0.00016 0.00028 3.14133 D18 -1.11852 0.00000 0.00012 0.00010 0.00022 -1.11831 D19 1.01939 0.00000 0.00012 0.00019 0.00031 1.01970 D20 1.05808 0.00000 0.00012 -0.00046 -0.00033 1.05774 D21 -2.07002 0.00000 0.00014 -0.00018 -0.00004 -2.07006 D22 -1.04776 0.00000 0.00013 -0.00040 -0.00027 -1.04803 D23 2.10733 0.00000 0.00014 -0.00012 0.00002 2.10735 D24 -3.08833 0.00000 0.00012 -0.00043 -0.00030 -3.08863 D25 0.06676 0.00000 0.00014 -0.00015 -0.00001 0.06675 D26 -0.01245 0.00000 -0.00002 -0.00009 -0.00011 -0.01255 D27 3.13451 -0.00001 -0.00002 -0.00035 -0.00037 3.13414 D28 -3.14014 0.00000 0.00000 0.00020 0.00020 -3.13994 D29 0.00682 -0.00001 0.00000 -0.00007 -0.00007 0.00675 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.223892D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5043 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.548 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5043 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8738 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6502 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9881 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2844 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7232 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7339 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7831 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6731 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6568 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6137 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1905 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1948 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6133 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6694 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6602 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7853 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7287 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.72 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2862 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9894 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6505 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8739 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.475 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3868 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.5881 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9198 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.7185 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8191 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.7329 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.6162 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.9564 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.0426 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6083 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.4719 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.4724 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9657 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.031 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9752 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.5315 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.969 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -64.0868 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4066 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6233 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.6034 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0321 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.7413 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9483 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.8251 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7132 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5944 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9167 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022772 0.024233 0.028947 2 1 0 0.013852 0.031468 1.115739 3 1 0 1.000501 0.054721 -0.448531 4 6 0 -1.103348 -0.013883 -0.684241 5 1 0 -2.060761 -0.044941 -0.160230 6 6 0 -1.180226 -0.035346 -2.186385 7 1 0 -0.171438 0.053870 -2.610541 8 1 0 -1.749994 0.835275 -2.542397 9 6 0 -1.861587 -1.314291 -2.730798 10 1 0 -1.291544 -2.184939 -2.375286 11 1 0 -2.870205 -1.403734 -2.306296 12 6 0 -1.939159 -1.335286 -4.232904 13 1 0 -0.981961 -1.304116 -4.757292 14 6 0 -3.065589 -1.373165 -4.945622 15 1 0 -4.043117 -1.403701 -4.467740 16 1 0 -3.057132 -1.380164 -6.032420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086853 0.000000 3 H 1.088516 1.849583 0.000000 4 C 1.333506 2.118990 2.118123 0.000000 5 H 2.093248 2.436792 3.076422 1.091875 0.000000 6 C 2.521596 3.512023 2.789949 1.504262 2.209239 7 H 2.646789 3.730951 2.459213 2.140952 3.095695 8 H 3.226809 4.139953 3.543834 2.142886 2.558529 9 C 3.599812 4.485999 3.908259 2.540547 2.873802 10 H 3.519688 4.336332 3.739243 2.758357 3.174548 11 H 3.982684 4.699778 4.534396 2.772099 2.665918 12 C 4.884756 5.855787 4.989509 3.877846 4.273927 13 H 5.067749 6.104746 4.933763 4.274246 4.886953 14 C 6.019720 6.942337 6.228625 4.884404 5.066935 15 H 6.228213 7.049392 6.612043 4.988857 4.932606 16 H 6.942501 7.906948 7.050043 5.855512 6.103949 6 7 8 9 10 6 C 0.000000 7 H 1.097962 0.000000 8 H 1.099709 1.762690 0.000000 9 C 1.548012 2.177827 2.160690 0.000000 10 H 2.160747 2.514408 3.059378 1.099711 0.000000 11 H 2.177819 3.082291 2.514712 1.097958 1.762728 12 C 2.540485 2.772482 2.757704 1.504254 2.142909 13 H 2.873787 2.666386 3.173741 2.209191 2.558445 14 C 3.599687 3.983107 3.519018 2.521613 3.226893 15 H 3.908084 4.534710 3.738765 2.789988 3.543987 16 H 4.485901 4.700313 4.335556 3.512033 4.139999 11 12 13 14 15 11 H 0.000000 12 C 2.140876 0.000000 13 H 3.095605 1.091871 0.000000 14 C 2.646725 1.333509 2.093261 0.000000 15 H 2.459179 2.118129 3.076432 1.088515 0.000000 16 H 3.730884 2.118995 2.436816 1.086854 1.849580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999317 -0.202837 0.150192 2 1 0 3.922589 0.327055 0.369355 3 1 0 3.037286 -1.289047 0.209957 4 6 0 1.879375 0.441035 -0.180556 5 1 0 1.889926 1.531910 -0.226092 6 6 0 0.560295 -0.212597 -0.489746 7 1 0 0.673731 -1.304488 -0.469085 8 1 0 0.243546 0.052181 -1.509022 9 6 0 -0.560307 0.212046 0.490189 10 1 0 -0.243870 -0.053210 1.509440 11 1 0 -0.673436 1.303971 0.469852 12 6 0 -1.879535 -0.440995 0.180426 13 1 0 -1.890473 -1.531871 0.225733 14 6 0 -2.999150 0.203357 -0.150512 15 1 0 -3.036698 1.289591 -0.210107 16 1 0 -3.922569 -0.326149 -0.369992 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2795681 1.3347440 1.3143021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70914 -0.63049 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38019 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24666 Alpha virt. eigenvalues -- 0.01996 0.02739 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15083 0.15795 0.18785 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24368 0.29684 0.31243 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53186 0.54843 0.58051 0.60558 0.60759 Alpha virt. eigenvalues -- 0.65082 0.66976 0.67849 0.68782 0.70385 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87551 0.90043 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93339 0.95927 0.96571 0.99381 1.10445 Alpha virt. eigenvalues -- 1.17499 1.18916 1.30458 1.30956 1.33665 Alpha virt. eigenvalues -- 1.37830 1.47346 1.48767 1.60934 1.62171 Alpha virt. eigenvalues -- 1.67711 1.71131 1.75447 1.85540 1.90207 Alpha virt. eigenvalues -- 1.91170 1.94127 1.98933 1.99919 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13626 2.20151 2.23351 2.25384 Alpha virt. eigenvalues -- 2.34885 2.35741 2.41828 2.46354 2.51946 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78463 2.78806 2.85127 Alpha virt. eigenvalues -- 2.93624 4.10563 4.12831 4.18612 4.32148 Alpha virt. eigenvalues -- 4.39380 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007063 0.365377 0.368714 0.684985 -0.047487 -0.032336 2 H 0.365377 0.568439 -0.043776 -0.024700 -0.008199 0.004903 3 H 0.368714 -0.043776 0.574898 -0.035264 0.006119 -0.012414 4 C 0.684985 -0.024700 -0.035264 4.770389 0.367100 0.388357 5 H -0.047487 -0.008199 0.006119 0.367100 0.610139 -0.056901 6 C -0.032336 0.004903 -0.012414 0.388357 -0.056901 5.054537 7 H -0.006773 0.000054 0.007093 -0.037945 0.005400 0.367799 8 H 0.000811 -0.000207 0.000154 -0.032388 -0.001949 0.363115 9 C -0.001588 -0.000103 0.000191 -0.041031 -0.002109 0.351924 10 H 0.001647 -0.000051 0.000065 0.000501 -0.000168 -0.043994 11 H 0.000083 0.000005 0.000020 -0.002068 0.004045 -0.038457 12 C -0.000045 0.000002 -0.000008 0.003960 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002105 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001594 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006773 0.000811 -0.001588 0.001647 0.000083 -0.000045 2 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 3 H 0.007093 0.000154 0.000191 0.000065 0.000020 -0.000008 4 C -0.037945 -0.032388 -0.041031 0.000501 -0.002068 0.003960 5 H 0.005400 -0.001949 -0.002109 -0.000168 0.004045 0.000030 6 C 0.367799 0.363115 0.351924 -0.043994 -0.038457 -0.041045 7 H 0.597701 -0.035492 -0.038442 -0.004596 0.005351 -0.002064 8 H -0.035492 0.596257 -0.044017 0.006301 -0.004586 0.000502 9 C -0.038442 -0.044017 5.054541 0.363111 0.367813 0.388342 10 H -0.004596 0.006301 0.363111 0.596246 -0.035488 -0.032384 11 H 0.005351 -0.004586 0.367813 -0.035488 0.597699 -0.037959 12 C -0.002064 0.000502 0.388342 -0.032384 -0.037959 4.770416 13 H 0.004040 -0.000168 -0.056905 -0.001951 0.005401 0.367097 14 C 0.000082 0.001651 -0.032334 0.000813 -0.006773 0.684994 15 H 0.000020 0.000066 -0.012414 0.000154 0.007094 -0.035264 16 H 0.000005 -0.000051 0.004903 -0.000207 0.000054 -0.024701 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002105 -0.001594 0.000191 -0.000103 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001651 0.000066 -0.000051 9 C -0.056905 -0.032334 -0.012414 0.004903 10 H -0.001951 0.000813 0.000154 -0.000207 11 H 0.005401 -0.006773 0.007094 0.000054 12 C 0.367097 0.684994 -0.035264 -0.024701 13 H 0.610146 -0.047485 0.006119 -0.008198 14 C -0.047485 5.007051 0.368712 0.365380 15 H 0.006119 0.368712 0.574898 -0.043777 16 H -0.008198 0.365380 -0.043777 0.568435 Mulliken atomic charges: 1 1 C -0.340450 2 H 0.138255 3 H 0.134208 4 C -0.041872 5 H 0.123973 6 C -0.301877 7 H 0.137766 8 H 0.150001 9 C -0.301883 10 H 0.149999 11 H 0.137767 12 C -0.041874 13 H 0.123972 14 C -0.340451 15 H 0.134207 16 H 0.138258 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067986 2 H 0.000000 3 H 0.000000 4 C 0.082101 5 H 0.000000 6 C -0.014109 7 H 0.000000 8 H 0.000000 9 C -0.014117 10 H 0.000000 11 H 0.000000 12 C 0.082097 13 H 0.000000 14 C -0.067985 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.2895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3805 YY= -35.8023 ZZ= -40.5345 XY= 0.1562 XZ= 1.1402 YZ= -0.4394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1414 YY= 2.4368 ZZ= -2.2954 XY= 0.1562 XZ= 1.1402 YZ= -0.4394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= 0.0006 ZZZ= 0.0015 XYY= 0.0006 XXY= 0.0004 XXZ= -0.0028 XZZ= -0.0013 YZZ= -0.0010 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5098 YYYY= -100.4582 ZZZZ= -83.7301 XXXY= 8.2878 XXXZ= 27.2699 YYYX= -1.2000 YYYZ= -0.9564 ZZZX= -0.3442 ZZZY= -0.8997 XXYY= -187.1168 XXZZ= -215.9182 YYZZ= -33.4066 XXYZ= -0.2093 YYXZ= 0.4413 ZZXY= 0.0971 N-N= 2.114857032555D+02 E-N=-9.649380108500D+02 KE= 2.322230780121D+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=1.08685275 B2=1.08851575 B3=1.3335056 B4=1.09187549 B5=1.50426247 B6=1.09796219 B7=1.09970921 B8=1.54801161 B9=1.0997115 B10=1.09795817 B11=1.50425405 B12=1.09187108 B13=1.33350932 B14=1.08851518 B15=1.08685355 A1=116.47526498 A2=121.87383976 A3=118.98806447 A4=125.28435628 A5=109.73393692 A6=109.7830915 A7=112.6730893 A8=108.19476453 A9=109.61326534 A10=112.66936092 A11=115.72002086 A12=125.28622878 A13=121.65047944 A14=121.87389347 D1=-179.7084361 D2=-0.38678443 D3=-179.58806845 D4=-3.81909729 D5=-120.73290824 D6=118.61616613 D7=-58.47186332 D8=57.47238921 D9=179.96569665 D10=60.62330251 D11=-118.60336543 D12=-0.71318795 D13=179.59436532 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|11-Feb-2011|0||# opt b3 lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.022772433 2,0.0242332036,0.0289466076|H,0.013851556,0.0314684416,1.1157386662|H, 1.0005006937,0.0547211085,-0.4485305857|C,-1.1033481264,-0.013883388,- 0.6842411698|H,-2.0607612891,-0.0449412293,-0.160230161|C,-1.180225973 1,-0.035345686,-2.1863845502|H,-0.1714381108,0.0538702602,-2.610540814 4|H,-1.7499944666,0.8352745446,-2.5423966561|C,-1.861587143,-1.3142908 99,-2.7307980461|H,-1.2915443472,-2.1849388922,-2.3752862225|H,-2.8702 05136,-1.4037341464,-2.3062962212|C,-1.9391585091,-1.3352864283,-4.232 9039389|H,-0.9819606073,-1.3041162034,-4.7572922016|C,-3.0655886901,-1 .3731650676,-4.9456222246|H,-4.0431167528,-1.4037009585,-4.4677396672| H,-3.0571322869,-1.3801641673,-6.0324203377||Version=IA32W-G03RevE.01| State=1-A|HF=-234.6117104|RMSD=1.960e-009|RMSF=1.001e-005|Thermal=0.|D ipole=0.0000429,-0.0000288,-0.0000348|PG=C01 [X(C6H10)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 19 minutes 11.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 11:11:21 2011.