Entering Link 1 = C:\G03W\l1.exe PID= 3472. 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 20-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\CONFORMERS\Gauche_3_DFT_OPTFREQ_kga08.chk -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Gauche_3_DFT_OPTFREQ_kga08 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.69706 0.13553 -0.28703 C 2.2754 -0.97005 0.13291 C 0.65966 0.91656 0.48212 C -0.70275 0.95827 -0.26257 C -1.35239 -0.402 -0.31745 C -2.53747 -0.68362 0.1815 H 1.95615 0.53976 -1.25137 H 3.00709 -1.48646 -0.45889 H 2.04248 -1.40278 1.08841 H 0.51536 0.48308 1.46473 H 1.01011 1.9365 0.61571 H -1.36273 1.65958 0.23588 H -0.53599 1.32626 -1.27188 H -0.77286 -1.17384 -0.79095 H -2.95431 -1.67127 0.1253 H -3.14231 0.061 0.66617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,3) 1.5092 estimate D2E/DX2 ! ! R3 R(1,7) 1.0773 estimate D2E/DX2 ! ! R4 R(2,8) 1.0734 estimate D2E/DX2 ! ! R5 R(2,9) 1.0745 estimate D2E/DX2 ! ! R6 R(3,4) 1.5532 estimate D2E/DX2 ! ! R7 R(3,10) 1.0836 estimate D2E/DX2 ! ! R8 R(3,11) 1.0867 estimate D2E/DX2 ! ! R9 R(4,5) 1.5084 estimate D2E/DX2 ! ! R10 R(4,12) 1.0844 estimate D2E/DX2 ! ! R11 R(4,13) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3163 estimate D2E/DX2 ! ! R13 R(5,14) 1.0751 estimate D2E/DX2 ! ! R14 R(6,15) 1.0735 estimate D2E/DX2 ! ! R15 R(6,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.0291 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.671 estimate D2E/DX2 ! ! A3 A(3,1,7) 115.2991 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.8429 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.78 estimate D2E/DX2 ! ! A6 A(8,2,9) 116.3768 estimate D2E/DX2 ! ! A7 A(1,3,4) 111.869 estimate D2E/DX2 ! ! A8 A(1,3,10) 110.2819 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.068 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.1892 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.4577 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.8736 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.7766 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.3203 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.642 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.7442 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.7256 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.53 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.5326 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5498 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.9111 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.7755 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.961 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2635 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 179.8478 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -0.3403 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 0.1943 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -179.9937 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -117.1716 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 4.5582 estimate D2E/DX2 ! ! D7 D(2,1,3,11) 122.8485 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 62.4954 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -175.7748 estimate D2E/DX2 ! ! D10 D(7,1,3,11) -57.4845 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 67.6745 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -170.6201 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -53.547 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -54.6816 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 67.0238 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -175.9031 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -171.9888 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -50.2834 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 66.7897 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 120.818 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -58.2438 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -0.6428 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -179.7046 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -118.5903 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 62.3479 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.4361 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.6526 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.4126 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.6761 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 1.697058 0.135528 -0.287031 2 6 0 2.275395 -0.970048 0.132913 3 6 0 0.659660 0.916560 0.482118 4 6 0 -0.702752 0.958274 -0.262568 5 6 0 -1.352385 -0.401998 -0.317448 6 6 0 -2.537473 -0.683622 0.181498 7 1 0 1.956154 0.539757 -1.251367 8 1 0 3.007086 -1.486464 -0.458887 9 1 0 2.042483 -1.402775 1.088407 10 1 0 0.515357 0.483080 1.464729 11 1 0 1.010107 1.936499 0.615711 12 1 0 -1.362731 1.659577 0.235880 13 1 0 -0.535985 1.326255 -1.271884 14 1 0 -0.772864 -1.173838 -0.790950 15 1 0 -2.954312 -1.671265 0.125297 16 1 0 -3.142306 0.061004 0.666174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316482 0.000000 3 C 1.509237 2.508353 0.000000 4 C 2.537045 3.569901 1.553211 0.000000 5 C 3.096605 3.699499 2.535000 1.508435 0.000000 6 C 4.338407 4.821628 3.587843 2.501843 1.316318 7 H 1.077254 2.073079 2.197236 2.867518 3.564483 8 H 2.092024 1.073445 3.488613 4.447267 4.494559 9 H 2.092253 1.074462 2.767508 3.864712 3.808295 10 H 2.141465 2.642546 1.083629 2.166369 2.729098 11 H 2.128460 3.206566 1.086709 2.159209 3.452640 12 H 3.458102 4.490155 2.168588 1.084366 2.134566 13 H 2.715557 3.892341 2.161930 1.087171 2.136426 14 H 2.840579 3.191698 2.835946 2.197727 1.075075 15 H 5.006971 5.276514 4.459255 3.483452 2.091227 16 H 4.932910 5.540661 3.901384 2.760268 2.094206 6 7 8 9 10 6 C 0.000000 7 H 4.872622 0.000000 8 H 5.638864 2.416207 0.000000 9 H 4.723946 3.042273 1.825262 0.000000 10 H 3.511075 3.075107 3.713235 2.455643 0.000000 11 H 4.431580 2.516321 4.106015 3.527037 1.754433 12 H 2.621747 3.805378 5.429141 4.658356 2.534054 13 H 3.187143 2.613380 4.596271 4.434758 3.050461 14 H 2.073599 3.255139 3.807364 3.392724 3.081068 15 H 1.073477 5.558462 5.992803 5.095844 4.298126 16 H 1.074803 5.468132 6.440143 5.403977 3.767537 11 12 13 14 15 11 H 0.000000 12 H 2.418950 0.000000 13 H 2.515117 1.751561 0.000000 14 H 3.851218 3.070922 2.556927 0.000000 15 H 5.382665 3.693219 4.097017 2.417779 0.000000 16 H 4.556595 2.430530 3.485662 3.043403 1.824458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697058 0.135528 -0.287031 2 6 0 2.275395 -0.970048 0.132913 3 6 0 0.659660 0.916560 0.482118 4 6 0 -0.702752 0.958274 -0.262568 5 6 0 -1.352385 -0.401998 -0.317448 6 6 0 -2.537473 -0.683622 0.181498 7 1 0 1.956154 0.539757 -1.251367 8 1 0 3.007086 -1.486464 -0.458887 9 1 0 2.042483 -1.402775 1.088407 10 1 0 0.515357 0.483080 1.464729 11 1 0 1.010107 1.936499 0.615711 12 1 0 -1.362731 1.659577 0.235880 13 1 0 -0.535985 1.326255 -1.271884 14 1 0 -0.772864 -1.173838 -0.790950 15 1 0 -2.954312 -1.671265 0.125297 16 1 0 -3.142306 0.061004 0.666174 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056438 1.9306381 1.6598300 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 217.6679331302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609142406 A.U. after 13 cycles Convg = 0.6286D-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 -- -10.18375 -10.18344 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54628 -0.47254 -0.46008 -0.43075 Alpha occ. eigenvalues -- -0.42870 -0.39132 -0.36967 -0.36083 -0.33495 Alpha occ. eigenvalues -- -0.32699 -0.26017 -0.24720 Alpha virt. eigenvalues -- 0.02289 0.03388 0.11778 0.13007 0.13411 Alpha virt. eigenvalues -- 0.13828 0.15497 0.17747 0.18532 0.19423 Alpha virt. eigenvalues -- 0.19712 0.20485 0.23480 0.29615 0.30830 Alpha virt. eigenvalues -- 0.37472 0.38057 0.49147 0.49636 0.52749 Alpha virt. eigenvalues -- 0.53626 0.55805 0.58052 0.61915 0.63038 Alpha virt. eigenvalues -- 0.64235 0.66511 0.68012 0.69390 0.70683 Alpha virt. eigenvalues -- 0.72685 0.76249 0.84177 0.85552 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89830 0.90787 0.93344 0.94105 Alpha virt. eigenvalues -- 0.94856 0.98075 0.99096 1.00413 1.07893 Alpha virt. eigenvalues -- 1.14621 1.15599 1.24294 1.28954 1.39078 Alpha virt. eigenvalues -- 1.42139 1.48839 1.51410 1.57832 1.63372 Alpha virt. eigenvalues -- 1.68713 1.71519 1.81145 1.85464 1.87403 Alpha virt. eigenvalues -- 1.89781 1.96319 1.99666 2.00363 2.06600 Alpha virt. eigenvalues -- 2.10224 2.19126 2.20764 2.25228 2.25893 Alpha virt. eigenvalues -- 2.35244 2.38452 2.44550 2.50471 2.51708 Alpha virt. eigenvalues -- 2.58189 2.62391 2.79504 2.80841 2.89537 Alpha virt. eigenvalues -- 2.91159 4.12434 4.14806 4.19065 4.34172 Alpha virt. eigenvalues -- 4.42721 4.50699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755259 0.694983 0.403858 -0.047655 -0.004700 0.000239 2 C 0.694983 4.994767 -0.035701 -0.002061 0.000255 0.000183 3 C 0.403858 -0.035701 5.050805 0.346147 -0.047697 -0.001647 4 C -0.047655 -0.002061 0.346147 5.064320 0.398318 -0.034996 5 C -0.004700 0.000255 -0.047697 0.398318 4.759330 0.696102 6 C 0.000239 0.000183 -0.001647 -0.034996 0.696102 4.997291 7 H 0.368516 -0.049101 -0.058917 -0.001325 -0.000468 -0.000012 8 H -0.025164 0.365887 0.005513 -0.000137 -0.000036 0.000001 9 H -0.034598 0.370989 -0.013598 0.000264 0.000061 -0.000015 10 H -0.038793 -0.006641 0.367782 -0.036827 -0.002366 0.001740 11 H -0.033335 0.001388 0.360650 -0.036944 0.005494 -0.000020 12 H 0.004440 -0.000089 -0.029123 0.364093 -0.039350 -0.006399 13 H -0.005784 0.000288 -0.045318 0.367098 -0.035588 0.000536 14 H 0.008765 0.002919 -0.003630 -0.059323 0.368320 -0.046922 15 H 0.000003 0.000003 -0.000131 0.005517 -0.026529 0.368021 16 H 0.000010 -0.000002 0.000169 -0.013636 -0.034574 0.369150 7 8 9 10 11 12 1 C 0.368516 -0.025164 -0.034598 -0.038793 -0.033335 0.004440 2 C -0.049101 0.365887 0.370989 -0.006641 0.001388 -0.000089 3 C -0.058917 0.005513 -0.013598 0.367782 0.360650 -0.029123 4 C -0.001325 -0.000137 0.000264 -0.036827 -0.036944 0.364093 5 C -0.000468 -0.000036 0.000061 -0.002366 0.005494 -0.039350 6 C -0.000012 0.000001 -0.000015 0.001740 -0.000020 -0.006399 7 H 0.612305 -0.009058 0.006637 0.005510 -0.002282 -0.000072 8 H -0.009058 0.571038 -0.045458 0.000056 -0.000230 0.000004 9 H 0.006637 -0.045458 0.570920 0.006953 0.000179 -0.000010 10 H 0.005510 0.000056 0.006953 0.585856 -0.033937 -0.002012 11 H -0.002282 -0.000230 0.000179 -0.033937 0.600827 -0.003789 12 H -0.000072 0.000004 -0.000010 -0.002012 -0.003789 0.594726 13 H 0.004516 0.000003 0.000030 0.005885 -0.001912 -0.034813 14 H 0.000161 0.000047 0.000088 0.000063 0.000069 0.005615 15 H 0.000000 0.000000 0.000000 -0.000062 0.000004 0.000043 16 H 0.000000 0.000000 0.000000 0.000071 -0.000019 0.007405 13 14 15 16 1 C -0.005784 0.008765 0.000003 0.000010 2 C 0.000288 0.002919 0.000003 -0.000002 3 C -0.045318 -0.003630 -0.000131 0.000169 4 C 0.367098 -0.059323 0.005517 -0.013636 5 C -0.035588 0.368320 -0.026529 -0.034574 6 C 0.000536 -0.046922 0.368021 0.369150 7 H 0.004516 0.000161 0.000000 0.000000 8 H 0.000003 0.000047 0.000000 0.000000 9 H 0.000030 0.000088 0.000000 0.000000 10 H 0.005885 0.000063 -0.000062 0.000071 11 H -0.001912 0.000069 0.000004 -0.000019 12 H -0.034813 0.005615 0.000043 0.007405 13 H 0.601721 -0.001234 -0.000234 0.000220 14 H -0.001234 0.593123 -0.008497 0.006398 15 H -0.000234 -0.008497 0.571585 -0.046151 16 H 0.000220 0.006398 -0.046151 0.578651 Mulliken atomic charges: 1 1 C -0.046045 2 C -0.338068 3 C -0.299163 4 C -0.312854 5 C -0.036570 6 C -0.343253 7 H 0.123591 8 H 0.137533 9 H 0.137557 10 H 0.146722 11 H 0.143855 12 H 0.139335 13 H 0.144588 14 H 0.134038 15 H 0.136428 16 H 0.132308 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077546 2 C -0.062978 3 C -0.008587 4 C -0.028931 5 C 0.097468 6 C -0.074517 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 769.7707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1665 Y= 0.3533 Z= -0.0789 Tot= 0.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0789 YY= -36.6565 ZZ= -38.0402 XY= -0.6045 XZ= -1.6775 YZ= -0.1261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1537 YY= 1.2686 ZZ= -0.1150 XY= -0.6045 XZ= -1.6775 YZ= -0.1261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8415 YYY= -0.1071 ZZZ= -0.2194 XYY= -0.1611 XXY= -3.5132 XXZ= 0.5116 XZZ= 3.2141 YZZ= 0.7188 YYZ= 0.0069 XYZ= -1.4420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.8282 YYYY= -213.7549 ZZZZ= -91.2079 XXXY= -8.4082 XXXZ= -23.9263 YYYX= 3.4383 YYYZ= 1.1494 ZZZX= -1.3465 ZZZY= -2.0972 XXYY= -149.1030 XXZZ= -142.7124 YYZZ= -51.2230 XXYZ= 1.4443 YYXZ= 0.2753 ZZXY= -2.7048 N-N= 2.176679331302D+02 E-N=-9.775718935029D+02 KE= 2.325029403561D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011824696 0.015290490 0.005813804 2 6 0.005901455 -0.009856140 0.002423844 3 6 -0.001371662 -0.004637416 -0.013235110 4 6 0.004433887 -0.010901346 0.006655071 5 6 0.012392198 0.014965733 -0.004298453 6 6 -0.010214888 -0.003749205 0.004012758 7 1 0.002558353 0.003489869 -0.009326319 8 1 0.006853912 -0.005005410 -0.005380276 9 1 -0.002147354 -0.003935230 0.008889494 10 1 -0.000450043 -0.002816536 0.007875280 11 1 0.002345357 0.007885012 0.001619080 12 1 -0.005198966 0.005629367 0.003056726 13 1 0.001065677 0.003633154 -0.007651061 14 1 0.005342317 -0.007805044 -0.004537664 15 1 -0.004109054 -0.009184773 -0.000380479 16 1 -0.005576493 0.006997475 0.004463306 ------------------------------------------------------------------- Cartesian Forces: Max 0.015290490 RMS 0.007005568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022338240 RMS 0.005360771 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05424 0.05439 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27380 0.31427 0.31508 Eigenvalues --- 0.35142 0.35196 0.35472 0.35559 0.36328 Eigenvalues --- 0.36596 0.36630 0.36672 0.36794 0.36798 Eigenvalues --- 0.62816 0.628581000.000001000.000001000.00000 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=-4.38632709D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03812510 RMS(Int)= 0.00020131 Iteration 2 RMS(Cart)= 0.00033789 RMS(Int)= 0.00002511 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 0.02234 0.00000 0.03531 0.03531 2.52311 R2 2.85204 -0.00031 0.00000 -0.00097 -0.00097 2.85108 R3 2.03571 0.01027 0.00000 0.02794 0.02794 2.06365 R4 2.02852 0.01004 0.00000 0.02698 0.02698 2.05549 R5 2.03044 0.00996 0.00000 0.02683 0.02683 2.05727 R6 2.93514 0.00100 0.00000 0.00358 0.00358 2.93872 R7 2.04776 0.00833 0.00000 0.02314 0.02314 2.07090 R8 2.05358 0.00836 0.00000 0.02345 0.02345 2.07703 R9 2.85053 -0.00014 0.00000 -0.00044 -0.00044 2.85009 R10 2.04915 0.00821 0.00000 0.02286 0.02286 2.07202 R11 2.05445 0.00850 0.00000 0.02388 0.02388 2.07834 R12 2.48748 0.02225 0.00000 0.03516 0.03516 2.52264 R13 2.03160 0.01048 0.00000 0.02831 0.02831 2.05990 R14 2.02858 0.01007 0.00000 0.02704 0.02704 2.05561 R15 2.03108 0.01000 0.00000 0.02697 0.02697 2.05805 A1 2.18217 0.00174 0.00000 0.00776 0.00776 2.18993 A2 2.08865 -0.00123 0.00000 -0.00604 -0.00604 2.08261 A3 2.01235 -0.00052 0.00000 -0.00173 -0.00173 2.01062 A4 2.12656 0.00035 0.00000 0.00215 0.00215 2.12871 A5 2.12546 -0.00023 0.00000 -0.00142 -0.00142 2.12404 A6 2.03116 -0.00012 0.00000 -0.00074 -0.00074 2.03042 A7 1.95248 0.00428 0.00000 0.02214 0.02210 1.97458 A8 1.92478 -0.00159 0.00000 -0.00497 -0.00508 1.91970 A9 1.90360 -0.00089 0.00000 -0.00241 -0.00240 1.90120 A10 1.90571 -0.00053 0.00000 0.00198 0.00193 1.90764 A11 1.89294 -0.00154 0.00000 -0.00806 -0.00807 1.88488 A12 1.88275 0.00013 0.00000 -0.00991 -0.00994 1.87281 A13 1.95087 0.00428 0.00000 0.02239 0.02234 1.97321 A14 1.90800 -0.00084 0.00000 -0.00157 -0.00161 1.90639 A15 1.89616 -0.00131 0.00000 -0.00530 -0.00535 1.89081 A16 1.91540 -0.00142 0.00000 -0.00466 -0.00472 1.91068 A17 1.91507 -0.00096 0.00000 -0.00133 -0.00135 1.91372 A18 1.87675 0.00008 0.00000 -0.01082 -0.01086 1.86589 A19 2.17350 0.00129 0.00000 0.00576 0.00576 2.17927 A20 2.01672 -0.00022 0.00000 -0.00028 -0.00028 2.01645 A21 2.09284 -0.00108 0.00000 -0.00550 -0.00550 2.08735 A22 2.12538 0.00041 0.00000 0.00248 0.00248 2.12786 A23 2.12862 -0.00030 0.00000 -0.00180 -0.00180 2.12682 A24 2.02918 -0.00011 0.00000 -0.00068 -0.00068 2.02850 D1 3.13894 -0.00004 0.00000 -0.00168 -0.00168 3.13726 D2 -0.00594 -0.00008 0.00000 -0.00274 -0.00274 -0.00867 D3 0.00339 0.00001 0.00000 0.00076 0.00076 0.00415 D4 -3.14148 -0.00003 0.00000 -0.00030 -0.00030 3.14140 D5 -2.04503 -0.00038 0.00000 -0.01160 -0.01158 -2.05661 D6 0.07956 0.00074 0.00000 0.00257 0.00256 0.08211 D7 2.14411 -0.00057 0.00000 -0.01391 -0.01391 2.13020 D8 1.09075 -0.00043 0.00000 -0.01396 -0.01395 1.07680 D9 -3.06785 0.00069 0.00000 0.00021 0.00019 -3.06766 D10 -1.00329 -0.00062 0.00000 -0.01627 -0.01627 -1.01957 D11 1.18114 0.00004 0.00000 0.00122 0.00124 1.18238 D12 -2.97788 0.00049 0.00000 0.00901 0.00906 -2.96883 D13 -0.93457 -0.00062 0.00000 -0.00782 -0.00777 -0.94235 D14 -0.95437 -0.00043 0.00000 -0.00863 -0.00867 -0.96304 D15 1.16979 0.00003 0.00000 -0.00083 -0.00085 1.16894 D16 -3.07009 -0.00108 0.00000 -0.01766 -0.01768 -3.08777 D17 -3.00177 0.00057 0.00000 0.00666 0.00664 -2.99514 D18 -0.87761 0.00103 0.00000 0.01446 0.01445 -0.86316 D19 1.16570 -0.00008 0.00000 -0.00237 -0.00238 1.16332 D20 2.10867 0.00010 0.00000 0.00077 0.00075 2.10942 D21 -1.01655 0.00012 0.00000 0.00163 0.00161 -1.01493 D22 -0.01122 -0.00072 0.00000 -0.00893 -0.00893 -0.02015 D23 -3.13644 -0.00070 0.00000 -0.00807 -0.00807 3.13868 D24 -2.06979 0.00060 0.00000 0.00782 0.00783 -2.06196 D25 1.08818 0.00062 0.00000 0.00868 0.00869 1.09686 D26 -3.13175 0.00003 0.00000 0.00100 0.00100 -3.13075 D27 0.01139 0.00004 0.00000 0.00130 0.00130 0.01269 D28 -0.00720 0.00001 0.00000 0.00016 0.00016 -0.00704 D29 3.13594 0.00003 0.00000 0.00045 0.00045 3.13639 Item Value Threshold Converged? Maximum Force 0.022338 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.136637 0.001800 NO RMS Displacement 0.038267 0.001200 NO Predicted change in Energy=-2.220967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.717280 0.136693 -0.286171 2 6 0 2.329011 -0.969417 0.143928 3 6 0 0.664496 0.906319 0.472492 4 6 0 -0.707529 0.947739 -0.258389 5 6 0 -1.381525 -0.399773 -0.326290 6 6 0 -2.584730 -0.677559 0.180809 7 1 0 1.971404 0.540945 -1.268286 8 1 0 3.079391 -1.481977 -0.453858 9 1 0 2.105607 -1.405446 1.116116 10 1 0 0.530390 0.473646 1.470363 11 1 0 1.008182 1.941427 0.608471 12 1 0 -1.366577 1.660846 0.250890 13 1 0 -0.545933 1.332093 -1.276100 14 1 0 -0.810169 -1.186625 -0.818868 15 1 0 -3.021961 -1.671291 0.112981 16 1 0 -3.184845 0.078903 0.684505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335170 0.000000 3 C 1.508725 2.529220 0.000000 4 C 2.557003 3.613575 1.555106 0.000000 5 C 3.145155 3.783342 2.555412 1.508201 0.000000 6 C 4.403223 4.922540 3.626461 2.521582 1.334922 7 H 1.092039 2.098434 2.207220 2.891722 3.607553 8 H 2.122158 1.087720 3.520484 4.503608 4.592081 9 H 2.120236 1.088660 2.799163 3.916692 3.905382 10 H 2.146545 2.660245 1.095872 2.178483 2.765184 11 H 2.135479 3.230078 1.099117 2.163915 3.473571 12 H 3.481617 4.537301 2.177998 1.096463 2.139979 13 H 2.744280 3.946990 2.168869 1.099808 2.144694 14 H 2.902229 3.290685 2.867519 2.209113 1.090054 15 H 5.088078 5.396896 4.512570 3.514802 2.121497 16 H 4.997638 5.638600 3.942968 2.789449 2.121980 6 7 8 9 10 6 C 0.000000 7 H 4.933861 0.000000 8 H 5.756054 2.446046 0.000000 9 H 4.837756 3.080880 1.849035 0.000000 10 H 3.562611 3.095359 3.744929 2.477456 0.000000 11 H 4.466655 2.532068 4.139824 3.558596 1.767915 12 H 2.637603 3.834605 5.490049 4.712412 2.548537 13 H 3.212161 2.638742 4.662408 4.499720 3.072208 14 H 2.099421 3.305090 3.917798 3.506252 3.129565 15 H 1.087784 5.633435 6.130550 5.231531 4.366056 16 H 1.089075 5.532972 6.555370 5.511667 3.817901 11 12 13 14 15 11 H 0.000000 12 H 2.417865 0.000000 13 H 2.517572 1.764436 0.000000 14 H 3.889526 3.092259 2.573484 0.000000 15 H 5.435007 3.723232 4.132866 2.448524 0.000000 16 H 4.588710 2.448809 3.518283 3.082333 1.848337 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 1.716689 0.141947 -0.288995 2 6 0 2.331403 -0.964259 0.136581 3 6 0 0.664035 0.907349 0.474111 4 6 0 -0.709584 0.948313 -0.253794 5 6 0 -1.381174 -0.400269 -0.324252 6 6 0 -2.582793 -0.681821 0.184527 7 1 0 1.968003 0.549559 -1.270445 8 1 0 3.081502 -1.473640 -0.464265 9 1 0 2.110849 -1.403560 1.107947 10 1 0 0.532826 0.471497 1.470983 11 1 0 1.006049 1.942703 0.612415 12 1 0 -1.368916 1.658673 0.258946 13 1 0 -0.550835 1.335955 -1.270705 14 1 0 -0.809361 -1.184589 -0.820325 15 1 0 -3.018287 -1.676176 0.114690 16 1 0 -3.183286 0.072022 0.691689 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0436852 1.8630451 1.6131147 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 215.5326455201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611259024 A.U. after 12 cycles Convg = 0.4277D-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 -0.001074282 -0.000041107 0.001911587 2 6 -0.000204091 0.000823661 -0.000772066 3 6 -0.000323531 -0.001545817 -0.002814826 4 6 0.000619208 -0.002612631 0.001972037 5 6 -0.000231932 0.002071683 0.000396435 6 6 0.000974604 -0.000355109 -0.000534857 7 1 0.000404948 -0.000641960 -0.000228993 8 1 -0.000282903 0.000541391 0.000127046 9 1 -0.000216164 0.000317900 -0.000218138 10 1 0.000076592 0.000161372 0.000598181 11 1 -0.000087177 0.000430160 0.000303391 12 1 0.000090120 0.000551142 -0.000007855 13 1 -0.000140466 0.000433754 -0.000516456 14 1 -0.000415545 -0.000587043 0.000153206 15 1 0.000370771 0.000414041 -0.000220230 16 1 0.000439849 0.000038563 -0.000148462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814826 RMS 0.000881475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002015866 RMS 0.000606250 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= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00644 0.00654 0.01710 0.01717 Eigenvalues --- 0.03193 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09393 Eigenvalues --- 0.12854 0.12884 0.15900 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21777 0.21976 Eigenvalues --- 0.22000 0.22010 0.27322 0.30928 0.31471 Eigenvalues --- 0.34849 0.35180 0.35424 0.35521 0.36323 Eigenvalues --- 0.36565 0.36645 0.36700 0.36796 0.37708 Eigenvalues --- 0.62837 0.669131000.000001000.000001000.00000 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=-1.01826211D-04. Quartic linear search produced a step of -0.02047. Iteration 1 RMS(Cart)= 0.01804209 RMS(Int)= 0.00012958 Iteration 2 RMS(Cart)= 0.00023545 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52311 -0.00199 -0.00072 -0.00162 -0.00234 2.52076 R2 2.85108 -0.00189 0.00002 -0.00592 -0.00590 2.84518 R3 2.06365 0.00006 -0.00057 0.00134 0.00076 2.06442 R4 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05469 R5 2.05727 -0.00028 -0.00055 0.00039 -0.00016 2.05711 R6 2.93872 -0.00202 -0.00007 -0.00706 -0.00713 2.93159 R7 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R8 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R9 2.85009 -0.00190 0.00001 -0.00593 -0.00592 2.84416 R10 2.07202 0.00030 -0.00047 0.00179 0.00132 2.07334 R11 2.07834 0.00061 -0.00049 0.00270 0.00221 2.08054 R12 2.52264 -0.00198 -0.00072 -0.00159 -0.00231 2.52032 R13 2.05990 0.00014 -0.00058 0.00156 0.00098 2.06088 R14 2.05561 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R15 2.05805 -0.00029 -0.00055 0.00037 -0.00019 2.05787 A1 2.18993 -0.00008 -0.00016 -0.00002 -0.00018 2.18975 A2 2.08261 -0.00076 0.00012 -0.00495 -0.00482 2.07779 A3 2.01062 0.00083 0.00004 0.00497 0.00501 2.01563 A4 2.12871 -0.00019 -0.00004 -0.00108 -0.00113 2.12759 A5 2.12404 -0.00025 0.00003 -0.00160 -0.00157 2.12247 A6 2.03042 0.00044 0.00002 0.00267 0.00269 2.03311 A7 1.97458 0.00031 -0.00045 0.00315 0.00269 1.97727 A8 1.91970 -0.00015 0.00010 -0.00002 0.00008 1.91978 A9 1.90120 0.00016 0.00005 0.00176 0.00181 1.90301 A10 1.90764 0.00011 -0.00004 0.00143 0.00139 1.90903 A11 1.88488 -0.00030 0.00017 -0.00268 -0.00251 1.88236 A12 1.87281 -0.00015 0.00020 -0.00408 -0.00387 1.86893 A13 1.97321 0.00044 -0.00046 0.00379 0.00333 1.97654 A14 1.90639 -0.00033 0.00003 -0.00126 -0.00124 1.90515 A15 1.89081 -0.00001 0.00011 -0.00098 -0.00087 1.88994 A16 1.91068 0.00025 0.00010 0.00400 0.00410 1.91478 A17 1.91372 -0.00026 0.00003 -0.00198 -0.00195 1.91177 A18 1.86589 -0.00012 0.00022 -0.00408 -0.00386 1.86204 A19 2.17927 -0.00002 -0.00012 0.00017 0.00006 2.17932 A20 2.01645 0.00074 0.00001 0.00453 0.00454 2.02098 A21 2.08735 -0.00073 0.00011 -0.00468 -0.00456 2.08278 A22 2.12786 -0.00013 -0.00005 -0.00069 -0.00074 2.12712 A23 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A24 2.02850 0.00044 0.00001 0.00266 0.00268 2.03118 D1 3.13726 0.00015 0.00003 0.00482 0.00485 -3.14108 D2 -0.00867 0.00007 0.00006 0.00241 0.00246 -0.00621 D3 0.00415 0.00012 -0.00002 0.00350 0.00349 0.00764 D4 3.14140 0.00004 0.00001 0.00110 0.00110 -3.14068 D5 -2.05661 -0.00017 0.00024 -0.01015 -0.00992 -2.06653 D6 0.08211 0.00008 -0.00005 -0.00610 -0.00615 0.07596 D7 2.13020 -0.00010 0.00028 -0.01001 -0.00973 2.12047 D8 1.07680 -0.00015 0.00029 -0.00893 -0.00864 1.06816 D9 -3.06766 0.00010 0.00000 -0.00488 -0.00488 -3.07254 D10 -1.01957 -0.00008 0.00033 -0.00879 -0.00846 -1.02802 D11 1.18238 -0.00023 -0.00003 -0.02763 -0.02765 1.15473 D12 -2.96883 0.00015 -0.00019 -0.02083 -0.02102 -2.98984 D13 -0.94235 -0.00019 0.00016 -0.02690 -0.02674 -0.96908 D14 -0.96304 -0.00034 0.00018 -0.03083 -0.03066 -0.99370 D15 1.16894 0.00004 0.00002 -0.02404 -0.02402 1.14491 D16 -3.08777 -0.00029 0.00036 -0.03010 -0.02974 -3.11751 D17 -2.99514 -0.00004 -0.00014 -0.02528 -0.02541 -3.02055 D18 -0.86316 0.00033 -0.00030 -0.01848 -0.01878 -0.88194 D19 1.16332 0.00000 0.00005 -0.02455 -0.02450 1.13882 D20 2.10942 0.00004 -0.00002 0.00789 0.00788 2.11730 D21 -1.01493 0.00001 -0.00003 0.00599 0.00597 -1.00897 D22 -0.02015 -0.00002 0.00018 0.00402 0.00420 -0.01595 D23 3.13868 -0.00005 0.00017 0.00213 0.00228 3.14097 D24 -2.06196 0.00014 -0.00016 0.00777 0.00762 -2.05435 D25 1.09686 0.00011 -0.00018 0.00588 0.00570 1.10257 D26 -3.13075 -0.00014 -0.00002 -0.00475 -0.00477 -3.13551 D27 0.01269 -0.00006 -0.00003 -0.00218 -0.00220 0.01048 D28 -0.00704 -0.00010 0.00000 -0.00270 -0.00270 -0.00975 D29 3.13639 -0.00002 -0.00001 -0.00013 -0.00014 3.13625 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.057271 0.001800 NO RMS Displacement 0.018019 0.001200 NO Predicted change in Energy=-5.258559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707498 0.126937 -0.289225 2 6 0 2.324103 -0.970529 0.152068 3 6 0 0.666744 0.908339 0.467802 4 6 0 -0.708976 0.951170 -0.247869 5 6 0 -1.377339 -0.394768 -0.331334 6 6 0 -2.577650 -0.682602 0.173792 7 1 0 1.953466 0.510638 -1.282052 8 1 0 3.069509 -1.490213 -0.445011 9 1 0 2.110430 -1.389246 1.133910 10 1 0 0.540920 0.489078 1.473492 11 1 0 1.015197 1.944394 0.590926 12 1 0 -1.364991 1.658257 0.275043 13 1 0 -0.558201 1.350921 -1.262569 14 1 0 -0.808486 -1.176614 -0.835783 15 1 0 -3.012793 -1.675583 0.090048 16 1 0 -3.176937 0.066345 0.689352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333931 0.000000 3 C 1.505605 2.525206 0.000000 4 C 2.553511 3.612817 1.551331 0.000000 5 C 3.128924 3.777015 2.552446 1.505067 0.000000 6 C 4.385457 4.910250 3.625415 2.517728 1.333697 7 H 1.092444 2.094738 2.208123 2.890018 3.580208 8 H 2.120027 1.087293 3.515616 4.502907 4.581198 9 H 2.118130 1.088574 2.794069 3.916109 3.911579 10 H 2.144580 2.656380 1.096824 2.176891 2.778182 11 H 2.134736 3.225307 1.099995 2.159362 3.470802 12 H 3.479013 4.531562 2.174278 1.097162 2.140738 13 H 2.752986 3.962070 2.165769 1.100976 2.141405 14 H 2.885853 3.291114 2.867520 2.209753 1.090571 15 H 5.066959 5.383624 4.512023 3.510213 2.119613 16 H 4.981866 5.623630 3.941057 2.784265 2.119665 6 7 8 9 10 6 C 0.000000 7 H 4.906559 0.000000 8 H 5.738080 2.439179 0.000000 9 H 4.837279 3.077511 1.850140 0.000000 10 H 3.575966 3.096575 3.740590 2.471190 0.000000 11 H 4.470309 2.538514 4.133992 3.550707 1.766863 12 H 2.638261 3.841059 5.485994 4.701434 2.536879 13 H 3.205702 2.648571 4.679821 4.513670 3.071949 14 H 2.096003 3.267163 3.910230 3.527744 3.150901 15 H 1.087370 5.596959 6.108605 5.236320 4.385037 16 H 1.088976 5.514061 6.536646 5.502056 3.823093 11 12 13 14 15 11 H 0.000000 12 H 2.418047 0.000000 13 H 2.502645 1.763410 0.000000 14 H 3.886130 3.095178 2.575504 0.000000 15 H 5.438733 3.723435 4.124842 2.442356 0.000000 16 H 4.594643 2.447241 3.509688 3.079049 1.849438 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 1.706388 0.133289 -0.296429 2 6 0 2.328137 -0.961750 0.143672 3 6 0 0.666674 0.912696 0.464074 4 6 0 -0.712290 0.950501 -0.245615 5 6 0 -1.377060 -0.397503 -0.324287 6 6 0 -2.574297 -0.688145 0.186496 7 1 0 1.946877 0.516323 -1.290855 8 1 0 3.072442 -1.480082 -0.455951 9 1 0 2.119998 -1.379720 1.127020 10 1 0 0.546487 0.494473 1.470885 11 1 0 1.012621 1.949938 0.584236 12 1 0 -1.368078 1.656394 0.279191 13 1 0 -0.567135 1.349276 -1.261518 14 1 0 -0.808132 -1.178383 -0.830145 15 1 0 -3.006887 -1.682511 0.106034 16 1 0 -3.173514 0.059763 0.703643 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0285557 1.8725280 1.6193797 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 215.7957847000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611319635 A.U. after 11 cycles Convg = 0.3963D-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 -0.000122579 0.000261130 0.000345718 2 6 0.000234652 -0.000037266 -0.000032637 3 6 -0.000164730 -0.000200637 -0.000722238 4 6 0.000323534 -0.000638700 0.000412476 5 6 -0.000088723 0.000477651 -0.000009022 6 6 -0.000174651 -0.000226703 -0.000078853 7 1 0.000042052 -0.000248360 0.000051808 8 1 -0.000186488 0.000174766 0.000092610 9 1 -0.000026412 0.000089974 -0.000191625 10 1 0.000083771 0.000063891 0.000028528 11 1 0.000014365 -0.000002710 0.000175323 12 1 0.000056869 -0.000011934 -0.000109894 13 1 -0.000106128 0.000153431 -0.000065228 14 1 -0.000201313 0.000022158 0.000187384 15 1 0.000135771 0.000229093 -0.000028817 16 1 0.000180009 -0.000105784 -0.000055532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722238 RMS 0.000220497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000575744 RMS 0.000157379 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= 1.15D+00 RLast= 8.34D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00262 0.00605 0.00652 0.01702 0.01709 Eigenvalues --- 0.03144 0.03194 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04886 0.05394 0.09412 0.09468 Eigenvalues --- 0.12763 0.12940 0.14519 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20727 0.21971 Eigenvalues --- 0.22001 0.22023 0.27771 0.30997 0.31480 Eigenvalues --- 0.34910 0.35186 0.35506 0.35532 0.36341 Eigenvalues --- 0.36635 0.36655 0.36713 0.36796 0.37462 Eigenvalues --- 0.62836 0.661731000.000001000.000001000.00000 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=-1.53820686D-05. Quartic linear search produced a step of 0.17352. Iteration 1 RMS(Cart)= 0.01177304 RMS(Int)= 0.00002534 Iteration 2 RMS(Cart)= 0.00005012 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52076 -0.00022 -0.00041 -0.00013 -0.00054 2.52022 R2 2.84518 -0.00030 -0.00102 -0.00100 -0.00202 2.84316 R3 2.06442 -0.00013 0.00013 -0.00026 -0.00012 2.06430 R4 2.05469 -0.00026 -0.00014 -0.00066 -0.00080 2.05389 R5 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05660 R6 2.93159 -0.00023 -0.00124 -0.00077 -0.00201 2.92959 R7 2.07270 -0.00001 0.00031 0.00008 0.00039 2.07309 R8 2.07869 0.00002 0.00029 0.00017 0.00046 2.07915 R9 2.84416 -0.00029 -0.00103 -0.00093 -0.00196 2.84221 R10 2.07334 -0.00009 0.00023 -0.00020 0.00002 2.07336 R11 2.08054 0.00010 0.00038 0.00043 0.00081 2.08136 R12 2.52032 -0.00017 -0.00040 -0.00004 -0.00044 2.51988 R13 2.06088 -0.00021 0.00017 -0.00051 -0.00035 2.06053 R14 2.05483 -0.00026 -0.00014 -0.00065 -0.00078 2.05405 R15 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 A1 2.18975 0.00006 -0.00003 0.00040 0.00037 2.19012 A2 2.07779 -0.00024 -0.00084 -0.00165 -0.00248 2.07530 A3 2.01563 0.00018 0.00087 0.00125 0.00212 2.01775 A4 2.12759 -0.00006 -0.00020 -0.00041 -0.00060 2.12699 A5 2.12247 -0.00002 -0.00027 -0.00013 -0.00041 2.12206 A6 2.03311 0.00008 0.00047 0.00054 0.00101 2.03412 A7 1.97727 0.00046 0.00047 0.00309 0.00356 1.98083 A8 1.91978 -0.00017 0.00001 -0.00051 -0.00051 1.91927 A9 1.90301 -0.00012 0.00031 -0.00073 -0.00041 1.90260 A10 1.90903 -0.00004 0.00024 0.00057 0.00081 1.90984 A11 1.88236 -0.00012 -0.00044 -0.00062 -0.00106 1.88130 A12 1.86893 -0.00003 -0.00067 -0.00210 -0.00278 1.86616 A13 1.97654 0.00058 0.00058 0.00373 0.00431 1.98084 A14 1.90515 -0.00015 -0.00022 -0.00096 -0.00118 1.90397 A15 1.88994 -0.00012 -0.00015 0.00019 0.00004 1.88998 A16 1.91478 -0.00020 0.00071 -0.00150 -0.00079 1.91399 A17 1.91177 -0.00013 -0.00034 0.00030 -0.00004 1.91173 A18 1.86204 0.00000 -0.00067 -0.00210 -0.00277 1.85927 A19 2.17932 0.00016 0.00001 0.00087 0.00088 2.18020 A20 2.02098 0.00009 0.00079 0.00072 0.00151 2.02249 A21 2.08278 -0.00025 -0.00079 -0.00158 -0.00237 2.08041 A22 2.12712 -0.00003 -0.00013 -0.00019 -0.00032 2.12681 A23 2.12488 -0.00005 -0.00034 -0.00034 -0.00068 2.12420 A24 2.03118 0.00008 0.00046 0.00053 0.00100 2.03217 D1 -3.14108 0.00001 0.00084 0.00022 0.00107 -3.14002 D2 -0.00621 0.00004 0.00043 0.00159 0.00202 -0.00419 D3 0.00764 0.00000 0.00061 -0.00019 0.00042 0.00806 D4 -3.14068 0.00004 0.00019 0.00118 0.00138 -3.13930 D5 -2.06653 -0.00008 -0.00172 -0.00867 -0.01039 -2.07692 D6 0.07596 0.00007 -0.00107 -0.00612 -0.00718 0.06878 D7 2.12047 -0.00013 -0.00169 -0.00938 -0.01107 2.10940 D8 1.06816 -0.00007 -0.00150 -0.00828 -0.00978 1.05838 D9 -3.07254 0.00007 -0.00085 -0.00573 -0.00657 -3.07911 D10 -1.02802 -0.00013 -0.00147 -0.00899 -0.01046 -1.03848 D11 1.15473 0.00006 -0.00480 0.01343 0.00864 1.16337 D12 -2.98984 0.00009 -0.00365 0.01337 0.00972 -2.98012 D13 -0.96908 -0.00006 -0.00464 0.01047 0.00583 -0.96325 D14 -0.99370 -0.00001 -0.00532 0.01151 0.00619 -0.98751 D15 1.14491 0.00001 -0.00417 0.01144 0.00727 1.15219 D16 -3.11751 -0.00014 -0.00516 0.00855 0.00338 -3.11413 D17 -3.02055 0.00011 -0.00441 0.01404 0.00963 -3.01092 D18 -0.88194 0.00013 -0.00326 0.01397 0.01071 -0.87123 D19 1.13882 -0.00001 -0.00425 0.01108 0.00683 1.14565 D20 2.11730 0.00000 0.00137 0.00397 0.00533 2.12264 D21 -1.00897 -0.00001 0.00104 0.00341 0.00445 -1.00452 D22 -0.01595 -0.00005 0.00073 0.00371 0.00444 -0.01151 D23 3.14097 -0.00006 0.00040 0.00316 0.00355 -3.13866 D24 -2.05435 0.00015 0.00132 0.00694 0.00826 -2.04609 D25 1.10257 0.00014 0.00099 0.00638 0.00737 1.10994 D26 -3.13551 -0.00003 -0.00083 -0.00116 -0.00199 -3.13750 D27 0.01048 -0.00005 -0.00038 -0.00195 -0.00233 0.00815 D28 -0.00975 -0.00002 -0.00047 -0.00057 -0.00104 -0.01079 D29 3.13625 -0.00004 -0.00002 -0.00136 -0.00139 3.13486 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.037487 0.001800 NO RMS Displacement 0.011754 0.001200 NO Predicted change in Energy=-8.949535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710901 0.126534 -0.290010 2 6 0 2.338517 -0.963966 0.152164 3 6 0 0.666539 0.900670 0.467390 4 6 0 -0.708863 0.944714 -0.246519 5 6 0 -1.384858 -0.396312 -0.328904 6 6 0 -2.588908 -0.676104 0.171201 7 1 0 1.952346 0.507900 -1.284774 8 1 0 3.086798 -1.477544 -0.445836 9 1 0 2.130267 -1.382424 1.134986 10 1 0 0.542662 0.478408 1.472290 11 1 0 1.011910 1.937355 0.595959 12 1 0 -1.361459 1.655692 0.275422 13 1 0 -0.558633 1.344399 -1.261793 14 1 0 -0.820381 -1.183941 -0.828855 15 1 0 -3.029482 -1.666131 0.086275 16 1 0 -3.184863 0.077274 0.683595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333645 0.000000 3 C 1.504537 2.524231 0.000000 4 C 2.554715 3.617808 1.550270 0.000000 5 C 3.139842 3.796997 2.554306 1.504031 0.000000 6 C 4.398329 4.935863 3.629309 2.517163 1.333463 7 H 1.092378 2.092918 2.208539 2.889777 3.587230 8 H 2.119065 1.086872 3.513906 4.507117 4.602004 9 H 2.117413 1.088308 2.792974 3.922345 3.933382 10 H 2.143431 2.654858 1.097030 2.176708 2.779347 11 H 2.133683 3.220948 1.100239 2.157815 3.470717 12 H 3.478136 4.535154 2.172484 1.097175 2.139271 13 H 2.752878 3.965009 2.165183 1.101407 2.140795 14 H 2.900876 3.315030 2.869980 2.209689 1.090388 15 H 5.081975 5.414129 4.516004 3.508923 2.118868 16 H 4.991877 5.645735 3.944366 2.783548 2.118833 6 7 8 9 10 6 C 0.000000 7 H 4.913727 0.000000 8 H 5.765126 2.435731 0.000000 9 H 4.868099 3.075747 1.850134 0.000000 10 H 3.582242 3.096688 3.738660 2.469202 0.000000 11 H 4.469505 2.542620 4.129410 3.544320 1.765411 12 H 2.637189 3.838351 5.488567 4.707563 2.538536 13 H 3.202799 2.646747 4.681699 4.517776 3.072132 14 H 2.094206 3.279969 3.936871 3.549984 3.149056 15 H 1.086955 5.605782 6.142279 5.272883 4.390933 16 H 1.088709 5.518227 6.559482 5.530378 3.831108 11 12 13 14 15 11 H 0.000000 12 H 2.411422 0.000000 13 H 2.503886 1.761949 0.000000 14 H 3.889714 3.094465 2.578459 0.000000 15 H 5.438542 3.721907 4.121368 2.439282 0.000000 16 H 4.591349 2.445979 3.505314 3.077165 1.849431 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 1.709735 0.133540 -0.298057 2 6 0 2.343073 -0.953739 0.143889 3 6 0 0.666430 0.906152 0.462350 4 6 0 -0.712499 0.943813 -0.245091 5 6 0 -1.384420 -0.399651 -0.320831 6 6 0 -2.585135 -0.682145 0.185730 7 1 0 1.945165 0.513154 -1.294930 8 1 0 3.090196 -1.466367 -0.456369 9 1 0 2.140903 -1.370365 1.128757 10 1 0 0.548749 0.486058 1.468901 11 1 0 1.008963 1.944301 0.586628 12 1 0 -1.364958 1.653962 0.278149 13 1 0 -0.568441 1.341391 -1.262086 14 1 0 -0.819718 -1.186685 -0.821466 15 1 0 -3.022817 -1.673840 0.105430 16 1 0 -3.181140 0.070566 0.699045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1018751 1.8574785 1.6114278 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 215.6987910466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611327334 A.U. after 10 cycles Convg = 0.2926D-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 0.000008626 -0.000010936 -0.000238065 2 6 0.000082194 -0.000148286 0.000138483 3 6 -0.000051025 0.000200833 0.000090668 4 6 0.000041319 0.000286291 -0.000029149 5 6 0.000124962 -0.000160175 -0.000062844 6 6 -0.000177582 0.000022601 0.000049204 7 1 -0.000077708 0.000009792 0.000042143 8 1 0.000015601 -0.000004848 0.000011144 9 1 0.000021807 -0.000031679 -0.000017715 10 1 0.000013695 -0.000004912 -0.000072237 11 1 0.000005017 -0.000056677 0.000012816 12 1 -0.000009481 -0.000054272 -0.000010593 13 1 -0.000030710 -0.000042838 0.000069091 14 1 0.000058802 0.000019499 0.000003105 15 1 -0.000000584 0.000003987 0.000008349 16 1 -0.000024934 -0.000028381 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286291 RMS 0.000086020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000252294 RMS 0.000060646 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= 8.60D-01 RLast= 3.74D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00270 0.00514 0.00653 0.01696 0.01705 Eigenvalues --- 0.03128 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04051 0.05137 0.05394 0.09444 0.09470 Eigenvalues --- 0.12763 0.12981 0.15502 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16100 0.21542 0.21972 Eigenvalues --- 0.22009 0.22215 0.27678 0.31469 0.31738 Eigenvalues --- 0.35008 0.35186 0.35506 0.35553 0.36358 Eigenvalues --- 0.36630 0.36653 0.36712 0.36796 0.37314 Eigenvalues --- 0.62851 0.682691000.000001000.000001000.00000 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=-2.27394308D-06. Quartic linear search produced a step of -0.12760. Iteration 1 RMS(Cart)= 0.00496673 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52022 0.00025 0.00007 0.00025 0.00032 2.52054 R2 2.84316 0.00016 0.00026 0.00001 0.00027 2.84343 R3 2.06430 -0.00005 0.00002 -0.00016 -0.00015 2.06415 R4 2.05389 0.00001 0.00010 -0.00017 -0.00007 2.05382 R5 2.05660 -0.00001 0.00006 -0.00013 -0.00007 2.05654 R6 2.92959 0.00001 0.00026 -0.00040 -0.00014 2.92944 R7 2.07309 -0.00006 -0.00005 -0.00008 -0.00013 2.07296 R8 2.07915 -0.00005 -0.00006 -0.00003 -0.00009 2.07906 R9 2.84221 0.00014 0.00025 -0.00003 0.00022 2.84242 R10 2.07336 -0.00003 0.00000 -0.00009 -0.00009 2.07327 R11 2.08136 -0.00008 -0.00010 -0.00003 -0.00013 2.08122 R12 2.51988 0.00020 0.00006 0.00020 0.00026 2.52014 R13 2.06053 0.00002 0.00004 -0.00005 0.00000 2.06053 R14 2.05405 0.00000 0.00010 -0.00019 -0.00009 2.05396 R15 2.05736 -0.00001 0.00006 -0.00013 -0.00006 2.05730 A1 2.19012 0.00000 -0.00005 0.00009 0.00004 2.19016 A2 2.07530 0.00007 0.00032 -0.00019 0.00013 2.07543 A3 2.01775 -0.00007 -0.00027 0.00010 -0.00017 2.01758 A4 2.12699 -0.00001 0.00008 -0.00017 -0.00010 2.12689 A5 2.12206 0.00004 0.00005 0.00016 0.00021 2.12228 A6 2.03412 -0.00004 -0.00013 0.00001 -0.00012 2.03401 A7 1.98083 -0.00008 -0.00045 0.00047 0.00002 1.98085 A8 1.91927 -0.00002 0.00006 -0.00070 -0.00063 1.91864 A9 1.90260 0.00004 0.00005 0.00039 0.00044 1.90304 A10 1.90984 0.00003 -0.00010 0.00009 -0.00002 1.90982 A11 1.88130 0.00004 0.00014 0.00024 0.00037 1.88167 A12 1.86616 -0.00001 0.00035 -0.00052 -0.00017 1.86599 A13 1.98084 -0.00013 -0.00055 0.00041 -0.00014 1.98070 A14 1.90397 0.00008 0.00015 0.00046 0.00061 1.90458 A15 1.88998 0.00003 0.00000 -0.00010 -0.00010 1.88988 A16 1.91399 0.00003 0.00010 0.00007 0.00017 1.91416 A17 1.91173 0.00001 0.00000 -0.00046 -0.00045 1.91128 A18 1.85927 -0.00001 0.00035 -0.00043 -0.00008 1.85919 A19 2.18020 0.00004 -0.00011 0.00036 0.00025 2.18045 A20 2.02249 -0.00008 -0.00019 -0.00008 -0.00027 2.02222 A21 2.08041 0.00004 0.00030 -0.00028 0.00003 2.08044 A22 2.12681 -0.00002 0.00004 -0.00019 -0.00015 2.12665 A23 2.12420 0.00005 0.00009 0.00014 0.00022 2.12442 A24 2.03217 -0.00003 -0.00013 0.00006 -0.00007 2.03210 D1 -3.14002 0.00002 -0.00014 0.00078 0.00065 -3.13937 D2 -0.00419 0.00001 -0.00026 0.00091 0.00065 -0.00354 D3 0.00806 0.00001 -0.00005 0.00024 0.00018 0.00824 D4 -3.13930 0.00000 -0.00018 0.00036 0.00018 -3.13912 D5 -2.07692 0.00000 0.00133 -0.00463 -0.00330 -2.08022 D6 0.06878 -0.00003 0.00092 -0.00470 -0.00378 0.06499 D7 2.10940 -0.00003 0.00141 -0.00551 -0.00409 2.10531 D8 1.05838 0.00000 0.00125 -0.00410 -0.00285 1.05553 D9 -3.07911 -0.00002 0.00084 -0.00417 -0.00333 -3.08244 D10 -1.03848 -0.00002 0.00133 -0.00498 -0.00364 -1.04212 D11 1.16337 -0.00007 -0.00110 -0.00648 -0.00758 1.15579 D12 -2.98012 -0.00006 -0.00124 -0.00578 -0.00702 -2.98714 D13 -0.96325 -0.00002 -0.00074 -0.00609 -0.00684 -0.97009 D14 -0.98751 -0.00001 -0.00079 -0.00597 -0.00676 -0.99427 D15 1.15219 0.00000 -0.00093 -0.00527 -0.00620 1.14599 D16 -3.11413 0.00004 -0.00043 -0.00559 -0.00602 -3.12014 D17 -3.01092 -0.00004 -0.00123 -0.00553 -0.00676 -3.01768 D18 -0.87123 -0.00003 -0.00137 -0.00482 -0.00619 -0.87742 D19 1.14565 0.00002 -0.00087 -0.00514 -0.00601 1.13963 D20 2.12264 0.00005 -0.00068 0.00477 0.00409 2.12672 D21 -1.00452 0.00004 -0.00057 0.00417 0.00361 -1.00091 D22 -0.01151 0.00001 -0.00057 0.00384 0.00328 -0.00823 D23 -3.13866 0.00001 -0.00045 0.00325 0.00280 -3.13587 D24 -2.04609 0.00001 -0.00105 0.00459 0.00354 -2.04256 D25 1.10994 0.00000 -0.00094 0.00400 0.00306 1.11299 D26 -3.13750 0.00000 0.00025 -0.00058 -0.00033 -3.13783 D27 0.00815 0.00000 0.00030 -0.00071 -0.00041 0.00774 D28 -0.01079 0.00001 0.00013 0.00003 0.00016 -0.01063 D29 3.13486 0.00000 0.00018 -0.00010 0.00008 3.13494 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014843 0.001800 NO RMS Displacement 0.004965 0.001200 NO Predicted change in Energy=-1.308813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708527 0.123659 -0.291208 2 6 0 2.337778 -0.964861 0.154017 3 6 0 0.667619 0.902243 0.466665 4 6 0 -0.709499 0.946948 -0.243720 5 6 0 -1.383634 -0.394936 -0.329398 6 6 0 -2.588003 -0.677615 0.168677 7 1 0 1.945984 0.500046 -1.288739 8 1 0 3.083675 -1.481406 -0.444342 9 1 0 2.133389 -1.378579 1.139613 10 1 0 0.545658 0.482482 1.472772 11 1 0 1.015355 1.938464 0.592168 12 1 0 -1.362130 1.655290 0.281649 13 1 0 -0.562089 1.349908 -1.258035 14 1 0 -0.817462 -1.180567 -0.830574 15 1 0 -3.026891 -1.668095 0.080921 16 1 0 -3.185785 0.073544 0.682127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333814 0.000000 3 C 1.504678 2.524531 0.000000 4 C 2.554782 3.619269 1.550193 0.000000 5 C 3.135580 3.795709 2.554218 1.504145 0.000000 6 C 4.394736 4.934171 3.630953 2.517549 1.333601 7 H 1.092300 2.093084 2.208489 2.888490 3.578782 8 H 2.119131 1.086837 3.514121 4.508362 4.598965 9 H 2.117659 1.088273 2.793473 3.924755 3.936369 10 H 2.143046 2.654357 1.096961 2.176578 2.782058 11 H 2.134094 3.220261 1.100194 2.157993 3.471194 12 H 3.478935 4.535504 2.172830 1.097127 2.139455 13 H 2.755746 3.970047 2.164989 1.101336 2.140510 14 H 2.893535 3.312324 2.868169 2.209609 1.090386 15 H 5.076717 5.411058 4.517171 3.509152 2.118865 16 H 4.990410 5.645080 3.947390 2.784245 2.119058 6 7 8 9 10 6 C 0.000000 7 H 4.905913 0.000000 8 H 5.761060 2.435877 0.000000 9 H 4.870894 3.075914 1.850009 0.000000 10 H 3.586965 3.096315 3.738143 2.468893 0.000000 11 H 4.472963 2.544195 4.128900 3.542947 1.765209 12 H 2.637797 3.839834 5.489181 4.707347 2.536515 13 H 3.201669 2.648327 4.687220 4.523158 3.071944 14 H 2.094344 3.266651 3.931737 3.553642 3.151069 15 H 1.086910 5.595202 6.135941 5.275712 4.396059 16 H 1.088675 5.513735 6.556900 5.532772 3.836146 11 12 13 14 15 11 H 0.000000 12 H 2.414341 0.000000 13 H 2.501595 1.761803 0.000000 14 H 3.887386 3.094476 2.579000 0.000000 15 H 5.441359 3.722446 4.120242 2.439279 0.000000 16 H 4.597347 2.447044 3.503872 3.077338 1.849324 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 1.707185 0.130996 -0.300423 2 6 0 2.342892 -0.953458 0.145553 3 6 0 0.667464 0.908604 0.460078 4 6 0 -0.713615 0.945456 -0.243031 5 6 0 -1.383175 -0.399247 -0.319944 6 6 0 -2.583779 -0.684492 0.185700 7 1 0 1.937859 0.504431 -1.300651 8 1 0 3.087486 -1.469517 -0.454845 9 1 0 2.145361 -1.364147 1.133811 10 1 0 0.552493 0.492258 1.468424 11 1 0 1.011991 1.946586 0.579744 12 1 0 -1.366055 1.653376 0.283144 13 1 0 -0.573176 1.345064 -1.259658 14 1 0 -0.816773 -1.184683 -0.821164 15 1 0 -3.019424 -1.676927 0.104097 16 1 0 -3.181596 0.066403 0.699496 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0906188 1.8591443 1.6120071 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 215.7049348697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611328861 A.U. after 8 cycles Convg = 0.9047D-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 0.000073410 -0.000046218 -0.000119774 2 6 -0.000018280 0.000032646 0.000048065 3 6 -0.000069795 0.000063070 0.000129348 4 6 0.000053806 0.000158717 -0.000081274 5 6 -0.000038906 -0.000134356 0.000020249 6 6 -0.000001136 0.000055574 -0.000007347 7 1 -0.000031155 0.000013544 -0.000008512 8 1 0.000023742 -0.000016820 -0.000012225 9 1 0.000003094 -0.000019352 0.000004998 10 1 -0.000008222 -0.000019904 -0.000014818 11 1 0.000015457 -0.000028414 -0.000016527 12 1 0.000010979 -0.000021516 0.000018180 13 1 -0.000012582 -0.000024142 0.000010593 14 1 0.000033153 0.000013811 0.000011627 15 1 -0.000016587 -0.000023528 -0.000001041 16 1 -0.000016977 -0.000003112 0.000018457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158717 RMS 0.000049638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099390 RMS 0.000023452 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= 1.17D+00 RLast= 2.33D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00302 0.00416 0.00650 0.01691 0.01705 Eigenvalues --- 0.03119 0.03195 0.03197 0.03208 0.03966 Eigenvalues --- 0.04339 0.05171 0.05398 0.09420 0.09470 Eigenvalues --- 0.12885 0.13000 0.15301 0.15943 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.21541 0.21963 Eigenvalues --- 0.21972 0.22167 0.27506 0.31119 0.31500 Eigenvalues --- 0.34933 0.35187 0.35483 0.35553 0.36350 Eigenvalues --- 0.36641 0.36665 0.36717 0.36796 0.37589 Eigenvalues --- 0.62862 0.675211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.20849713D-07. Quartic linear search produced a step of 0.06664. Iteration 1 RMS(Cart)= 0.00209677 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000221 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 2.52054 0.00002 0.00002 0.00003 0.00005 2.52059 R2 2.84343 0.00009 0.00002 0.00026 0.00028 2.84371 R3 2.06415 0.00000 -0.00001 -0.00001 -0.00002 2.06413 R4 2.05382 0.00003 0.00000 0.00005 0.00005 2.05387 R5 2.05654 0.00001 0.00000 0.00001 0.00001 2.05654 R6 2.92944 0.00000 -0.00001 -0.00012 -0.00013 2.92931 R7 2.07296 0.00000 -0.00001 -0.00002 -0.00002 2.07293 R8 2.07906 -0.00002 -0.00001 -0.00007 -0.00008 2.07899 R9 2.84242 0.00010 0.00001 0.00028 0.00029 2.84271 R10 2.07327 -0.00001 -0.00001 -0.00004 -0.00005 2.07322 R11 2.08122 -0.00002 -0.00001 -0.00006 -0.00007 2.08116 R12 2.52014 0.00003 0.00002 0.00003 0.00005 2.52019 R13 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R14 2.05396 0.00003 -0.00001 0.00005 0.00004 2.05400 R15 2.05730 0.00001 0.00000 0.00001 0.00001 2.05731 A1 2.19016 -0.00003 0.00000 -0.00013 -0.00013 2.19003 A2 2.07543 0.00004 0.00001 0.00022 0.00023 2.07567 A3 2.01758 -0.00002 -0.00001 -0.00009 -0.00010 2.01748 A4 2.12689 0.00000 -0.00001 -0.00004 -0.00004 2.12685 A5 2.12228 0.00002 0.00001 0.00011 0.00012 2.12240 A6 2.03401 -0.00001 -0.00001 -0.00007 -0.00008 2.03393 A7 1.98085 -0.00003 0.00000 -0.00018 -0.00018 1.98066 A8 1.91864 0.00002 -0.00004 0.00004 0.00000 1.91864 A9 1.90304 -0.00001 0.00003 -0.00020 -0.00017 1.90287 A10 1.90982 0.00001 0.00000 0.00012 0.00012 1.90994 A11 1.88167 0.00002 0.00002 0.00007 0.00010 1.88177 A12 1.86599 0.00001 -0.00001 0.00016 0.00015 1.86614 A13 1.98070 -0.00004 -0.00001 -0.00022 -0.00023 1.98047 A14 1.90458 0.00001 0.00004 0.00005 0.00009 1.90467 A15 1.88988 0.00002 -0.00001 0.00013 0.00012 1.89000 A16 1.91416 0.00000 0.00001 -0.00004 -0.00003 1.91413 A17 1.91128 0.00001 -0.00003 -0.00007 -0.00010 1.91118 A18 1.85919 0.00001 -0.00001 0.00018 0.00017 1.85937 A19 2.18045 0.00000 0.00002 0.00002 0.00003 2.18048 A20 2.02222 -0.00003 -0.00002 -0.00019 -0.00020 2.02202 A21 2.08044 0.00004 0.00000 0.00018 0.00018 2.08061 A22 2.12665 -0.00001 -0.00001 -0.00008 -0.00009 2.12656 A23 2.12442 0.00002 0.00001 0.00015 0.00016 2.12459 A24 2.03210 -0.00001 0.00000 -0.00006 -0.00007 2.03203 D1 -3.13937 0.00001 0.00004 0.00043 0.00048 -3.13889 D2 -0.00354 0.00001 0.00004 0.00048 0.00053 -0.00302 D3 0.00824 0.00000 0.00001 0.00004 0.00006 0.00830 D4 -3.13912 0.00000 0.00001 0.00010 0.00011 -3.13901 D5 -2.08022 -0.00001 -0.00022 -0.00247 -0.00269 -2.08291 D6 0.06499 -0.00002 -0.00025 -0.00241 -0.00266 0.06233 D7 2.10531 -0.00001 -0.00027 -0.00230 -0.00258 2.10273 D8 1.05553 -0.00001 -0.00019 -0.00209 -0.00228 1.05325 D9 -3.08244 -0.00001 -0.00022 -0.00203 -0.00225 -3.08470 D10 -1.04212 0.00000 -0.00024 -0.00193 -0.00217 -1.04429 D11 1.15579 0.00002 -0.00051 0.00150 0.00100 1.15679 D12 -2.98714 0.00000 -0.00047 0.00134 0.00087 -2.98627 D13 -0.97009 0.00002 -0.00046 0.00164 0.00119 -0.96890 D14 -0.99427 0.00001 -0.00045 0.00148 0.00103 -0.99323 D15 1.14599 0.00000 -0.00041 0.00132 0.00090 1.14689 D16 -3.12014 0.00002 -0.00040 0.00162 0.00122 -3.11892 D17 -3.01768 -0.00001 -0.00045 0.00119 0.00074 -3.01694 D18 -0.87742 -0.00002 -0.00041 0.00102 0.00061 -0.87681 D19 1.13963 0.00000 -0.00040 0.00133 0.00093 1.14056 D20 2.12672 0.00001 0.00027 0.00245 0.00273 2.12945 D21 -1.00091 0.00001 0.00024 0.00214 0.00238 -0.99853 D22 -0.00823 0.00002 0.00022 0.00258 0.00279 -0.00544 D23 -3.13587 0.00002 0.00019 0.00226 0.00245 -3.13342 D24 -2.04256 0.00001 0.00024 0.00242 0.00266 -2.03990 D25 1.11299 0.00001 0.00020 0.00211 0.00231 1.11531 D26 -3.13783 -0.00001 -0.00002 -0.00037 -0.00039 -3.13822 D27 0.00774 -0.00001 -0.00003 -0.00039 -0.00042 0.00732 D28 -0.01063 0.00000 0.00001 -0.00005 -0.00004 -0.01066 D29 3.13494 0.00000 0.00001 -0.00007 -0.00007 3.13487 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007017 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-2.704219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708379 0.123216 -0.291795 2 6 0 2.339664 -0.964041 0.153717 3 6 0 0.667681 0.901411 0.467062 4 6 0 -0.709482 0.946649 -0.243052 5 6 0 -1.384076 -0.395210 -0.328217 6 6 0 -2.589685 -0.676668 0.167611 7 1 0 1.943891 0.499108 -1.289960 8 1 0 3.085535 -1.480135 -0.445107 9 1 0 2.137102 -1.377206 1.139926 10 1 0 0.546003 0.480922 1.472884 11 1 0 1.015659 1.937448 0.593051 12 1 0 -1.361778 1.655262 0.282315 13 1 0 -0.562169 1.349154 -1.257522 14 1 0 -0.817107 -1.181606 -0.827292 15 1 0 -3.028855 -1.667057 0.079987 16 1 0 -3.188269 0.075277 0.678983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333840 0.000000 3 C 1.504826 2.524603 0.000000 4 C 2.554696 3.620146 1.550125 0.000000 5 C 3.135821 3.797640 2.554095 1.504299 0.000000 6 C 4.395932 4.937737 3.631864 2.517730 1.333625 7 H 1.092288 2.093237 2.208548 2.887334 3.577726 8 H 2.119150 1.086861 3.514232 4.509131 4.600886 9 H 2.117757 1.088276 2.793571 3.926319 3.939348 10 H 2.143167 2.654306 1.096948 2.176598 2.781506 11 H 2.134069 3.219417 1.100152 2.157976 3.471132 12 H 3.478884 4.536293 2.172816 1.097102 2.139551 13 H 2.755167 3.970277 2.164993 1.101300 2.140548 14 H 2.892645 3.312841 2.866863 2.209613 1.090389 15 H 5.077862 5.414855 4.517879 3.509317 2.118849 16 H 4.992181 5.649259 3.949147 2.784569 2.119179 6 7 8 9 10 6 C 0.000000 7 H 4.905127 0.000000 8 H 5.764469 2.436089 0.000000 9 H 4.876337 3.076074 1.849986 0.000000 10 H 3.588354 3.096406 3.738136 2.468825 0.000000 11 H 4.473600 2.544832 4.128200 3.541700 1.765263 12 H 2.637955 3.838775 5.489850 4.708877 2.536958 13 H 3.200903 2.646501 4.687285 4.524032 3.071969 14 H 2.094475 3.265267 3.932658 3.554654 3.148472 15 H 1.086931 5.594392 6.139741 5.281534 4.396996 16 H 1.088680 5.513206 6.560755 5.539112 3.839220 11 12 13 14 15 11 H 0.000000 12 H 2.414206 0.000000 13 H 2.502050 1.761867 0.000000 14 H 3.886502 3.094465 2.579697 0.000000 15 H 5.441854 3.722617 4.119587 2.439395 0.000000 16 H 4.598704 2.447400 3.502745 3.077504 1.849306 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 1.707033 0.130677 -0.301191 2 6 0 2.344971 -0.952156 0.145617 3 6 0 0.667437 0.908143 0.459919 4 6 0 -0.713728 0.944918 -0.242875 5 6 0 -1.383525 -0.399911 -0.318508 6 6 0 -2.585315 -0.683873 0.185101 7 1 0 1.935652 0.503100 -1.302254 8 1 0 3.089591 -1.467970 -0.455002 9 1 0 2.149382 -1.361776 1.134709 10 1 0 0.552864 0.491600 1.468214 11 1 0 1.012041 1.946067 0.579489 12 1 0 -1.365927 1.653289 0.282939 13 1 0 -0.573499 1.343540 -1.259880 14 1 0 -0.816205 -1.186280 -0.817228 15 1 0 -3.021080 -1.676335 0.104193 16 1 0 -3.184049 0.067976 0.696439 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0995508 1.8574287 1.6110207 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 215.6894954087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611329248 A.U. after 7 cycles Convg = 0.9967D-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 0.000040038 -0.000036418 -0.000013555 2 6 -0.000015084 0.000037507 -0.000002710 3 6 -0.000022799 0.000009687 0.000037545 4 6 0.000014465 0.000045136 -0.000027106 5 6 -0.000047435 -0.000045492 0.000017880 6 6 0.000027996 0.000026425 -0.000017237 7 1 -0.000014144 0.000008046 -0.000010150 8 1 0.000010210 -0.000013392 -0.000007670 9 1 -0.000001669 -0.000005147 0.000004206 10 1 -0.000001173 -0.000006832 -0.000004682 11 1 0.000019234 -0.000001299 -0.000004543 12 1 -0.000003475 -0.000006905 0.000006994 13 1 -0.000006241 -0.000003873 -0.000002452 14 1 0.000015731 0.000004162 0.000007316 15 1 -0.000010353 -0.000014482 0.000006231 16 1 -0.000005302 0.000002875 0.000009933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047435 RMS 0.000019566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033154 RMS 0.000009559 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= 1.43D+00 RLast= 9.22D-03 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00261 0.00339 0.00649 0.01702 0.01714 Eigenvalues --- 0.03132 0.03195 0.03198 0.03211 0.03972 Eigenvalues --- 0.04306 0.05002 0.05397 0.09384 0.09471 Eigenvalues --- 0.12713 0.13020 0.14762 0.15993 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21391 0.21959 Eigenvalues --- 0.21983 0.22182 0.27970 0.30624 0.31477 Eigenvalues --- 0.35073 0.35236 0.35512 0.35578 0.36374 Eigenvalues --- 0.36641 0.36666 0.36718 0.36798 0.37930 Eigenvalues --- 0.62861 0.691301000.000001000.000001000.00000 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=-2.47884018D-08. Quartic linear search produced a step of 0.40302. Iteration 1 RMS(Cart)= 0.00087597 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52059 -0.00002 0.00002 -0.00005 -0.00003 2.52056 R2 2.84371 0.00003 0.00011 0.00002 0.00014 2.84384 R3 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R4 2.05387 0.00002 0.00002 0.00003 0.00005 2.05392 R5 2.05654 0.00001 0.00000 0.00001 0.00002 2.05656 R6 2.92931 0.00002 -0.00005 0.00010 0.00005 2.92936 R7 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R8 2.07899 0.00000 -0.00003 0.00004 0.00000 2.07899 R9 2.84271 0.00003 0.00012 0.00004 0.00015 2.84287 R10 2.07322 0.00000 -0.00002 0.00001 -0.00001 2.07321 R11 2.08116 0.00000 -0.00003 0.00001 -0.00001 2.08114 R12 2.52019 -0.00002 0.00002 -0.00005 -0.00004 2.52015 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.05400 0.00002 0.00002 0.00004 0.00005 2.05405 R15 2.05731 0.00001 0.00000 0.00001 0.00002 2.05732 A1 2.19003 0.00000 -0.00005 0.00002 -0.00003 2.18999 A2 2.07567 0.00002 0.00009 0.00006 0.00015 2.07581 A3 2.01748 -0.00001 -0.00004 -0.00008 -0.00012 2.01736 A4 2.12685 0.00001 -0.00002 0.00007 0.00005 2.12690 A5 2.12240 0.00000 0.00005 -0.00005 0.00000 2.12240 A6 2.03393 0.00000 -0.00003 -0.00001 -0.00005 2.03388 A7 1.98066 -0.00001 -0.00007 -0.00002 -0.00009 1.98057 A8 1.91864 0.00001 0.00000 0.00000 0.00001 1.91865 A9 1.90287 -0.00001 -0.00007 -0.00012 -0.00019 1.90268 A10 1.90994 0.00000 0.00005 0.00001 0.00006 1.91000 A11 1.88177 0.00001 0.00004 0.00011 0.00015 1.88192 A12 1.86614 0.00000 0.00006 0.00002 0.00008 1.86621 A13 1.98047 -0.00001 -0.00009 -0.00004 -0.00013 1.98034 A14 1.90467 0.00001 0.00004 0.00007 0.00011 1.90478 A15 1.89000 0.00000 0.00005 0.00002 0.00007 1.89007 A16 1.91413 0.00000 -0.00001 -0.00008 -0.00009 1.91404 A17 1.91118 0.00000 -0.00004 0.00002 -0.00002 1.91116 A18 1.85937 0.00000 0.00007 0.00001 0.00008 1.85944 A19 2.18048 0.00000 0.00001 -0.00001 0.00001 2.18048 A20 2.02202 -0.00001 -0.00008 -0.00006 -0.00014 2.02188 A21 2.08061 0.00002 0.00007 0.00006 0.00013 2.08075 A22 2.12656 0.00000 -0.00004 0.00005 0.00001 2.12657 A23 2.12459 0.00000 0.00007 -0.00002 0.00004 2.12463 A24 2.03203 -0.00001 -0.00003 -0.00002 -0.00005 2.03199 D1 -3.13889 0.00000 0.00019 -0.00018 0.00002 -3.13888 D2 -0.00302 0.00000 0.00021 -0.00006 0.00015 -0.00286 D3 0.00830 0.00000 0.00002 -0.00003 -0.00001 0.00830 D4 -3.13901 0.00000 0.00004 0.00009 0.00013 -3.13888 D5 -2.08291 0.00000 -0.00108 0.00021 -0.00088 -2.08379 D6 0.06233 0.00000 -0.00107 0.00021 -0.00087 0.06147 D7 2.10273 -0.00001 -0.00104 0.00016 -0.00088 2.10186 D8 1.05325 0.00000 -0.00092 0.00006 -0.00086 1.05239 D9 -3.08470 0.00000 -0.00091 0.00006 -0.00084 -3.08554 D10 -1.04429 -0.00001 -0.00087 0.00002 -0.00086 -1.04515 D11 1.15679 0.00001 0.00040 0.00008 0.00049 1.15728 D12 -2.98627 0.00000 0.00035 0.00001 0.00036 -2.98591 D13 -0.96890 0.00001 0.00048 0.00007 0.00055 -0.96835 D14 -0.99323 0.00001 0.00042 0.00009 0.00050 -0.99273 D15 1.14689 0.00000 0.00036 0.00001 0.00038 1.14727 D16 -3.11892 0.00001 0.00049 0.00007 0.00056 -3.11836 D17 -3.01694 0.00000 0.00030 0.00000 0.00030 -3.01664 D18 -0.87681 -0.00001 0.00025 -0.00008 0.00017 -0.87664 D19 1.14056 0.00000 0.00037 -0.00001 0.00036 1.14092 D20 2.12945 0.00000 0.00110 0.00012 0.00122 2.13067 D21 -0.99853 0.00001 0.00096 0.00029 0.00125 -0.99728 D22 -0.00544 0.00001 0.00113 0.00011 0.00123 -0.00420 D23 -3.13342 0.00001 0.00099 0.00028 0.00127 -3.13215 D24 -2.03990 0.00001 0.00107 0.00013 0.00120 -2.03870 D25 1.11531 0.00001 0.00093 0.00030 0.00123 1.11654 D26 -3.13822 0.00000 -0.00016 0.00021 0.00005 -3.13817 D27 0.00732 0.00000 -0.00017 0.00007 -0.00010 0.00722 D28 -0.01066 0.00000 -0.00002 0.00003 0.00002 -0.01065 D29 3.13487 0.00000 -0.00003 -0.00011 -0.00013 3.13474 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003192 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-6.772209D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708382 0.123127 -0.291994 2 6 0 2.340352 -0.963720 0.153490 3 6 0 0.667726 0.901117 0.467271 4 6 0 -0.709482 0.946534 -0.242796 5 6 0 -1.384222 -0.395361 -0.327678 6 6 0 -2.590358 -0.676287 0.167118 7 1 0 1.943105 0.498958 -1.290374 8 1 0 3.086150 -1.479720 -0.445554 9 1 0 2.138390 -1.376761 1.139884 10 1 0 0.546156 0.480306 1.472965 11 1 0 1.015905 1.937064 0.593470 12 1 0 -1.361747 1.655214 0.282512 13 1 0 -0.562203 1.348818 -1.257352 14 1 0 -0.816731 -1.182115 -0.825603 15 1 0 -3.029576 -1.666713 0.079807 16 1 0 -3.189357 0.076063 0.677426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 C 1.504897 2.524630 0.000000 4 C 2.554699 3.620443 1.550149 0.000000 5 C 3.135970 3.798290 2.554074 1.504381 0.000000 6 C 4.396477 4.939099 3.632273 2.517791 1.333606 7 H 1.092294 2.093317 2.208538 2.886861 3.577387 8 H 2.119185 1.086887 3.514315 4.509395 4.601517 9 H 2.117746 1.088285 2.793562 3.926816 3.940264 10 H 2.143228 2.654311 1.096942 2.176656 2.781271 11 H 2.133996 3.219052 1.100155 2.158113 3.471215 12 H 3.478942 4.536628 2.172915 1.097098 2.139554 13 H 2.754957 3.970282 2.165061 1.101293 2.140601 14 H 2.892161 3.312626 2.866182 2.209597 1.090394 15 H 5.078387 5.416250 4.518177 3.509412 2.118860 16 H 4.992979 5.650959 3.949933 2.784656 2.119194 6 7 8 9 10 6 C 0.000000 7 H 4.904872 0.000000 8 H 5.765727 2.436276 0.000000 9 H 4.878318 3.076136 1.849990 0.000000 10 H 3.588964 3.096427 3.738180 2.468775 0.000000 11 H 4.473982 2.544940 4.127941 3.541183 1.765310 12 H 2.637934 3.838352 5.490143 4.709449 2.537258 13 H 3.200559 2.645737 4.687230 4.524237 3.072036 14 H 2.094543 3.264769 3.932618 3.554401 3.147145 15 H 1.086959 5.594201 6.141098 5.283532 4.397322 16 H 1.088689 5.513007 6.562281 5.541611 3.840618 11 12 13 14 15 11 H 0.000000 12 H 2.414408 0.000000 13 H 2.502399 1.761910 0.000000 14 H 3.886079 3.094414 2.580081 0.000000 15 H 5.442149 3.722625 4.119388 2.439526 0.000000 16 H 4.599414 2.447414 3.502172 3.077574 1.849309 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 1.707035 0.130595 -0.301444 2 6 0 2.345714 -0.951689 0.145580 3 6 0 0.667452 0.907987 0.459900 4 6 0 -0.713766 0.944706 -0.242845 5 6 0 -1.383642 -0.400210 -0.317870 6 6 0 -2.585948 -0.683588 0.184785 7 1 0 1.934837 0.502728 -1.302808 8 1 0 3.090280 -1.467515 -0.455144 9 1 0 2.150754 -1.360958 1.134950 10 1 0 0.553018 0.491354 1.468167 11 1 0 1.012209 1.945868 0.579431 12 1 0 -1.365964 1.653235 0.282748 13 1 0 -0.573599 1.342873 -1.260029 14 1 0 -0.815757 -1.187020 -0.815260 15 1 0 -3.021712 -1.676126 0.104428 16 1 0 -3.185136 0.068751 0.694887 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1030297 1.8567752 1.6106252 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 215.6830558923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611329322 A.U. after 7 cycles Convg = 0.4261D-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 -0.000002465 -0.000008171 0.000003204 2 6 0.000000572 0.000004203 -0.000009849 3 6 -0.000002756 -0.000002434 -0.000008135 4 6 0.000004348 -0.000002404 -0.000000618 5 6 -0.000003183 -0.000001252 0.000010489 6 6 0.000005806 0.000000333 -0.000002096 7 1 -0.000002595 0.000000743 -0.000004920 8 1 0.000000176 -0.000001032 -0.000000242 9 1 0.000000590 0.000000489 0.000000465 10 1 -0.000000164 -0.000000587 -0.000000264 11 1 0.000001233 0.000002727 0.000000615 12 1 0.000002033 0.000002629 0.000002540 13 1 -0.000002066 0.000002167 -0.000001921 14 1 0.000001312 -0.000001313 0.000003276 15 1 -0.000002651 0.000001766 0.000003618 16 1 -0.000000191 0.000002136 0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010489 RMS 0.000003515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008207 RMS 0.000002110 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= 1.10D+00 RLast= 3.94D-03 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00258 0.00326 0.00641 0.01703 0.01723 Eigenvalues --- 0.03129 0.03195 0.03201 0.03248 0.03976 Eigenvalues --- 0.04276 0.05078 0.05395 0.09447 0.09535 Eigenvalues --- 0.12575 0.13036 0.14542 0.15996 0.16000 Eigenvalues --- 0.16004 0.16012 0.16128 0.21405 0.21967 Eigenvalues --- 0.22005 0.22283 0.28231 0.30993 0.31479 Eigenvalues --- 0.35043 0.35226 0.35516 0.35593 0.36373 Eigenvalues --- 0.36640 0.36665 0.36759 0.36797 0.37580 Eigenvalues --- 0.62862 0.683911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.21862. Iteration 1 RMS(Cart)= 0.00044675 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52056 0.00000 -0.00001 0.00000 -0.00001 2.52055 R2 2.84384 0.00000 0.00003 -0.00002 0.00001 2.84385 R3 2.06414 0.00000 0.00000 0.00000 0.00001 2.06414 R4 2.05392 0.00000 0.00001 -0.00001 0.00000 2.05392 R5 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R6 2.92936 -0.00001 0.00001 -0.00006 -0.00005 2.92930 R7 2.07292 0.00000 0.00000 0.00001 0.00000 2.07292 R8 2.07899 0.00000 0.00000 0.00001 0.00001 2.07900 R9 2.84287 0.00000 0.00003 -0.00002 0.00001 2.84288 R10 2.07321 0.00000 0.00000 0.00001 0.00000 2.07322 R11 2.08114 0.00000 0.00000 0.00001 0.00001 2.08115 R12 2.52015 0.00000 -0.00001 0.00000 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00000 0.00001 2.06055 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05406 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 A1 2.18999 0.00000 -0.00001 0.00002 0.00001 2.19001 A2 2.07581 0.00000 0.00003 -0.00002 0.00002 2.07583 A3 2.01736 0.00000 -0.00003 0.00000 -0.00003 2.01734 A4 2.12690 0.00000 0.00001 0.00001 0.00002 2.12692 A5 2.12240 0.00000 0.00000 -0.00001 -0.00002 2.12238 A6 2.03388 0.00000 -0.00001 0.00000 -0.00001 2.03387 A7 1.98057 0.00000 -0.00002 0.00002 0.00000 1.98057 A8 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A9 1.90268 0.00000 -0.00004 0.00004 -0.00001 1.90267 A10 1.91000 0.00000 0.00001 0.00000 0.00001 1.91001 A11 1.88192 0.00000 0.00003 -0.00002 0.00001 1.88193 A12 1.86621 0.00000 0.00002 -0.00003 -0.00002 1.86620 A13 1.98034 0.00000 -0.00003 0.00001 -0.00002 1.98032 A14 1.90478 0.00000 0.00002 -0.00001 0.00002 1.90479 A15 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A16 1.91404 0.00000 -0.00002 0.00003 0.00001 1.91405 A17 1.91116 0.00000 0.00000 0.00002 0.00001 1.91117 A18 1.85944 0.00000 0.00002 -0.00003 -0.00002 1.85943 A19 2.18048 0.00000 0.00000 0.00000 0.00000 2.18049 A20 2.02188 0.00000 -0.00003 0.00001 -0.00002 2.02186 A21 2.08075 0.00000 0.00003 -0.00001 0.00001 2.08076 A22 2.12657 0.00000 0.00000 0.00001 0.00001 2.12658 A23 2.12463 0.00000 0.00001 -0.00001 0.00000 2.12463 A24 2.03199 0.00000 -0.00001 0.00000 -0.00001 2.03197 D1 -3.13888 0.00000 0.00000 0.00013 0.00014 -3.13874 D2 -0.00286 0.00000 0.00003 0.00003 0.00007 -0.00279 D3 0.00830 0.00000 0.00000 0.00002 0.00002 0.00831 D4 -3.13888 0.00000 0.00003 -0.00008 -0.00005 -3.13893 D5 -2.08379 0.00000 -0.00019 -0.00024 -0.00043 -2.08422 D6 0.06147 0.00000 -0.00019 -0.00023 -0.00042 0.06105 D7 2.10186 0.00000 -0.00019 -0.00025 -0.00044 2.10141 D8 1.05239 0.00000 -0.00019 -0.00013 -0.00032 1.05207 D9 -3.08554 0.00000 -0.00018 -0.00012 -0.00031 -3.08584 D10 -1.04515 0.00000 -0.00019 -0.00014 -0.00033 -1.04548 D11 1.15728 0.00000 0.00011 0.00011 0.00021 1.15749 D12 -2.98591 0.00000 0.00008 0.00014 0.00022 -2.98569 D13 -0.96835 0.00000 0.00012 0.00009 0.00021 -0.96814 D14 -0.99273 0.00000 0.00011 0.00009 0.00020 -0.99253 D15 1.14727 0.00000 0.00008 0.00013 0.00021 1.14748 D16 -3.11836 0.00000 0.00012 0.00008 0.00020 -3.11816 D17 -3.01664 0.00000 0.00007 0.00015 0.00021 -3.01643 D18 -0.87664 0.00000 0.00004 0.00018 0.00022 -0.87642 D19 1.14092 0.00000 0.00008 0.00013 0.00021 1.14113 D20 2.13067 0.00000 0.00027 0.00037 0.00064 2.13130 D21 -0.99728 0.00000 0.00027 0.00025 0.00052 -0.99676 D22 -0.00420 0.00000 0.00027 0.00035 0.00062 -0.00358 D23 -3.13215 0.00000 0.00028 0.00023 0.00051 -3.13164 D24 -2.03870 0.00000 0.00026 0.00037 0.00063 -2.03806 D25 1.11654 0.00000 0.00027 0.00025 0.00052 1.11706 D26 -3.13817 0.00000 0.00001 -0.00014 -0.00013 -3.13830 D27 0.00722 0.00000 -0.00002 -0.00005 -0.00007 0.00715 D28 -0.01065 0.00000 0.00000 -0.00002 -0.00001 -0.01066 D29 3.13474 0.00000 -0.00003 0.00008 0.00005 3.13479 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.027385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3338 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5049 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1002 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5044 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1013 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3336 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(6,15) 1.087 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.4774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9354 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.5865 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8622 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6044 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.5328 -DE/DX = 0.0 ! ! A7 A(1,3,4) 113.4785 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.9303 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.0155 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.435 -DE/DX = 0.0 ! ! A11 A(4,3,11) 107.8261 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.9262 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.4651 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.1356 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.293 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.6666 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.5016 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.5383 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.9325 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.8449 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.218 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8433 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.7322 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4242 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.8444 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -0.164 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.4753 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.8444 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -119.3923 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 3.5218 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 120.4275 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 60.2976 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -176.7883 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -59.8827 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 66.3071 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -171.0799 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -55.4824 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -56.8793 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 65.7337 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -178.6688 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -172.8406 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -50.2276 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 65.3699 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 122.0782 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -57.14 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -0.2409 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -179.4591 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -116.8087 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 63.9731 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.804 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.4136 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.6102 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.6074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708382 0.123127 -0.291994 2 6 0 2.340352 -0.963720 0.153490 3 6 0 0.667726 0.901117 0.467271 4 6 0 -0.709482 0.946534 -0.242796 5 6 0 -1.384222 -0.395361 -0.327678 6 6 0 -2.590358 -0.676287 0.167118 7 1 0 1.943105 0.498958 -1.290374 8 1 0 3.086150 -1.479720 -0.445554 9 1 0 2.138390 -1.376761 1.139884 10 1 0 0.546156 0.480306 1.472965 11 1 0 1.015905 1.937064 0.593470 12 1 0 -1.361747 1.655214 0.282512 13 1 0 -0.562203 1.348818 -1.257352 14 1 0 -0.816731 -1.182115 -0.825603 15 1 0 -3.029576 -1.666713 0.079807 16 1 0 -3.189357 0.076063 0.677426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 C 1.504897 2.524630 0.000000 4 C 2.554699 3.620443 1.550149 0.000000 5 C 3.135970 3.798290 2.554074 1.504381 0.000000 6 C 4.396477 4.939099 3.632273 2.517791 1.333606 7 H 1.092294 2.093317 2.208538 2.886861 3.577387 8 H 2.119185 1.086887 3.514315 4.509395 4.601517 9 H 2.117746 1.088285 2.793562 3.926816 3.940264 10 H 2.143228 2.654311 1.096942 2.176656 2.781271 11 H 2.133996 3.219052 1.100155 2.158113 3.471215 12 H 3.478942 4.536628 2.172915 1.097098 2.139554 13 H 2.754957 3.970282 2.165061 1.101293 2.140601 14 H 2.892161 3.312626 2.866182 2.209597 1.090394 15 H 5.078387 5.416250 4.518177 3.509412 2.118860 16 H 4.992979 5.650959 3.949933 2.784656 2.119194 6 7 8 9 10 6 C 0.000000 7 H 4.904872 0.000000 8 H 5.765727 2.436276 0.000000 9 H 4.878318 3.076136 1.849990 0.000000 10 H 3.588964 3.096427 3.738180 2.468775 0.000000 11 H 4.473982 2.544940 4.127941 3.541183 1.765310 12 H 2.637934 3.838352 5.490143 4.709449 2.537258 13 H 3.200559 2.645737 4.687230 4.524237 3.072036 14 H 2.094543 3.264769 3.932618 3.554401 3.147145 15 H 1.086959 5.594201 6.141098 5.283532 4.397322 16 H 1.088689 5.513007 6.562281 5.541611 3.840618 11 12 13 14 15 11 H 0.000000 12 H 2.414408 0.000000 13 H 2.502399 1.761910 0.000000 14 H 3.886079 3.094414 2.580081 0.000000 15 H 5.442149 3.722625 4.119388 2.439526 0.000000 16 H 4.599414 2.447414 3.502172 3.077574 1.849309 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 1.707035 0.130595 -0.301444 2 6 0 2.345714 -0.951689 0.145580 3 6 0 0.667452 0.907987 0.459900 4 6 0 -0.713766 0.944706 -0.242845 5 6 0 -1.383642 -0.400210 -0.317870 6 6 0 -2.585948 -0.683588 0.184785 7 1 0 1.934837 0.502728 -1.302808 8 1 0 3.090280 -1.467515 -0.455144 9 1 0 2.150754 -1.360958 1.134950 10 1 0 0.553018 0.491354 1.468167 11 1 0 1.012209 1.945868 0.579431 12 1 0 -1.365964 1.653235 0.282748 13 1 0 -0.573599 1.342873 -1.260029 14 1 0 -0.815757 -1.187020 -0.815260 15 1 0 -3.021712 -1.676126 0.104428 16 1 0 -3.185136 0.068751 0.694887 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1030297 1.8567752 1.6106252 ********************************************************************** 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62994 Alpha occ. eigenvalues -- -0.55951 -0.54246 -0.47015 -0.45621 -0.42916 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33536 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11465 0.12531 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17381 0.18027 0.18906 Alpha virt. eigenvalues -- 0.19362 0.20124 0.23669 0.29428 0.31095 Alpha virt. eigenvalues -- 0.37095 0.37666 0.49247 0.49559 0.52632 Alpha virt. eigenvalues -- 0.53906 0.55685 0.57957 0.61595 0.62902 Alpha virt. eigenvalues -- 0.63982 0.66325 0.67686 0.68828 0.70118 Alpha virt. eigenvalues -- 0.72198 0.76131 0.83430 0.84659 0.85765 Alpha virt. eigenvalues -- 0.86508 0.88745 0.89646 0.92160 0.92666 Alpha virt. eigenvalues -- 0.93608 0.96695 0.97786 1.00040 1.07856 Alpha virt. eigenvalues -- 1.14003 1.15088 1.23566 1.27758 1.38532 Alpha virt. eigenvalues -- 1.42077 1.47741 1.51560 1.57190 1.63019 Alpha virt. eigenvalues -- 1.68434 1.71005 1.80586 1.84183 1.87285 Alpha virt. eigenvalues -- 1.89314 1.94663 1.98401 1.98792 2.05189 Alpha virt. eigenvalues -- 2.09372 2.17603 2.19310 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33403 2.36189 2.43006 2.48728 2.50196 Alpha virt. eigenvalues -- 2.57099 2.61799 2.77959 2.79469 2.87492 Alpha virt. eigenvalues -- 2.89324 4.10882 4.13187 4.18458 4.33360 Alpha virt. eigenvalues -- 4.42186 4.50171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.767305 0.684277 0.402618 -0.046805 -0.003546 0.000197 2 C 0.684277 5.007538 -0.035082 -0.001494 0.000579 0.000122 3 C 0.402618 -0.035082 5.052021 0.344351 -0.046190 -0.000987 4 C -0.046805 -0.001494 0.344351 5.066799 0.395993 -0.034876 5 C -0.003546 0.000579 -0.046190 0.395993 4.771134 0.685407 6 C 0.000197 0.000122 -0.000987 -0.034876 0.685407 5.009161 7 H 0.366368 -0.047394 -0.058206 -0.001341 -0.000438 -0.000007 8 H -0.024839 0.364646 0.005031 -0.000124 -0.000029 0.000001 9 H -0.034786 0.369256 -0.012319 0.000224 0.000023 -0.000009 10 H -0.039242 -0.006401 0.365767 -0.036371 -0.002275 0.001508 11 H -0.034313 0.000971 0.359599 -0.037636 0.005400 -0.000035 12 H 0.004309 -0.000091 -0.029087 0.363184 -0.039719 -0.006154 13 H -0.005496 0.000216 -0.045815 0.365006 -0.036252 0.000231 14 H 0.008087 0.002270 -0.003503 -0.058070 0.366791 -0.045468 15 H 0.000002 0.000002 -0.000119 0.005046 -0.026047 0.366552 16 H 0.000009 -0.000001 0.000134 -0.012367 -0.034917 0.367731 7 8 9 10 11 12 1 C 0.366368 -0.024839 -0.034786 -0.039242 -0.034313 0.004309 2 C -0.047394 0.364646 0.369256 -0.006401 0.000971 -0.000091 3 C -0.058206 0.005031 -0.012319 0.365767 0.359599 -0.029087 4 C -0.001341 -0.000124 0.000224 -0.036371 -0.037636 0.363184 5 C -0.000438 -0.000029 0.000023 -0.002275 0.005400 -0.039719 6 C -0.000007 0.000001 -0.000009 0.001508 -0.000035 -0.006154 7 H 0.612347 -0.008274 0.006123 0.005396 -0.002077 -0.000071 8 H -0.008274 0.568995 -0.043572 0.000060 -0.000211 0.000003 9 H 0.006123 -0.043572 0.570647 0.006851 0.000149 -0.000008 10 H 0.005396 0.000060 0.006851 0.589714 -0.033754 -0.002258 11 H -0.002077 -0.000211 0.000149 -0.033754 0.604335 -0.003732 12 H -0.000071 0.000003 -0.000008 -0.002258 -0.003732 0.596562 13 H 0.004438 0.000004 0.000022 0.005776 -0.002239 -0.034638 14 H 0.000132 0.000036 0.000054 0.000036 0.000061 0.005396 15 H 0.000000 0.000000 0.000000 -0.000046 0.000003 0.000048 16 H 0.000000 0.000000 0.000000 0.000049 -0.000015 0.007215 13 14 15 16 1 C -0.005496 0.008087 0.000002 0.000009 2 C 0.000216 0.002270 0.000002 -0.000001 3 C -0.045815 -0.003503 -0.000119 0.000134 4 C 0.365006 -0.058070 0.005046 -0.012367 5 C -0.036252 0.366791 -0.026047 -0.034917 6 C 0.000231 -0.045468 0.366552 0.367731 7 H 0.004438 0.000132 0.000000 0.000000 8 H 0.000004 0.000036 0.000000 0.000000 9 H 0.000022 0.000054 0.000000 0.000000 10 H 0.005776 0.000036 -0.000046 0.000049 11 H -0.002239 0.000061 0.000003 -0.000015 12 H -0.034638 0.005396 0.000048 0.007215 13 H 0.606824 -0.001119 -0.000217 0.000192 14 H -0.001119 0.593642 -0.007781 0.005910 15 H -0.000217 -0.007781 0.569432 -0.044167 16 H 0.000192 0.005910 -0.044167 0.577877 Mulliken atomic charges: 1 1 C -0.044146 2 C -0.339413 3 C -0.298215 4 C -0.311518 5 C -0.035914 6 C -0.343374 7 H 0.123005 8 H 0.138273 9 H 0.137346 10 H 0.145189 11 H 0.143492 12 H 0.139040 13 H 0.143067 14 H 0.133527 15 H 0.137291 16 H 0.132349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078859 2 C -0.063794 3 C -0.009533 4 C -0.029411 5 C 0.097613 6 C -0.073734 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 790.0814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1512 Y= 0.3576 Z= -0.0771 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1595 YY= -36.8582 ZZ= -38.0929 XY= -0.6736 XZ= -1.6075 YZ= -0.0472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1226 YY= 1.1787 ZZ= -0.0561 XY= -0.6736 XZ= -1.6075 YZ= -0.0472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9348 YYY= 0.1218 ZZZ= -0.1778 XYY= -0.4380 XXY= -4.3076 XXZ= 0.8158 XZZ= 3.4607 YZZ= 0.6882 YYZ= -0.0981 XYZ= -1.6197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.8848 YYYY= -212.1646 ZZZZ= -92.1833 XXXY= -9.6049 XXXZ= -24.4696 YYYX= 3.9181 YYYZ= 1.4185 ZZZX= -1.1641 ZZZY= -2.1068 XXYY= -153.6830 XXZZ= -148.0787 YYZZ= -51.1009 XXYZ= 1.7965 YYXZ= 0.5429 ZZXY= -3.0926 N-N= 2.156830558923D+02 E-N=-9.733679082283D+02 KE= 2.322205813496D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|20-Mar-2011|0||# opt fr eq rb3lyp/6-31g(d) geom=connectivity||Gauche_3_DFT_OPTFREQ_kga08||0,1| C,1.7083820389,0.1231274264,-0.2919939539|C,2.3403523139,-0.9637203079 ,0.1534898663|C,0.6677263819,0.9011173008,0.4672714806|C,-0.7094821173 ,0.9465344644,-0.2427963805|C,-1.3842223276,-0.395361094,-0.3276775981 |C,-2.5903575008,-0.6762873738,0.16711835|H,1.9431053728,0.4989580579, -1.2903740391|H,3.0861503012,-1.4797200251,-0.4455536102|H,2.138389761 9,-1.376761351,1.1398839061|H,0.5461556928,0.4803062483,1.4729650713|H ,1.015905323,1.9370643111,0.5934701584|H,-1.3617466639,1.6552135381,0. 2825116168|H,-0.5622027726,1.3488184853,-1.2573518708|H,-0.8167308737, -1.1821154836,-0.825603232|H,-3.0295761583,-1.6667129004,0.0798065647| H,-3.1893567723,0.0760627035,0.6774256703||Version=IA32W-G03RevE.01|St ate=1-A|HF=-234.6113293|RMSD=4.261e-009|RMSF=3.515e-006|Thermal=0.|Dip ole=0.0602039,0.140607,-0.0293504|PG=C01 [X(C6H10)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 6 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 14:04:12 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; -------------------------- Gauche_3_DFT_OPTFREQ_kga08 -------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_3_DFT_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,1.7083820389,0.1231274264,-0.2919939539 C,0,2.3403523139,-0.9637203079,0.1534898663 C,0,0.6677263819,0.9011173008,0.4672714806 C,0,-0.7094821173,0.9465344644,-0.2427963805 C,0,-1.3842223276,-0.395361094,-0.3276775981 C,0,-2.5903575008,-0.6762873738,0.16711835 H,0,1.9431053728,0.4989580579,-1.2903740391 H,0,3.0861503012,-1.4797200251,-0.4455536102 H,0,2.1383897619,-1.376761351,1.1398839061 H,0,0.5461556928,0.4803062483,1.4729650713 H,0,1.015905323,1.9370643111,0.5934701584 H,0,-1.3617466639,1.6552135381,0.2825116168 H,0,-0.5622027726,1.3488184853,-1.2573518708 H,0,-0.8167308737,-1.1821154836,-0.825603232 H,0,-3.0295761583,-1.6667129004,0.0798065647 H,0,-3.1893567723,0.0760627035,0.6774256703 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3338 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5049 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5501 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0969 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5044 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1013 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3336 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.087 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.4774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9354 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.5865 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.8622 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.6044 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.5328 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 113.4785 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 109.9303 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.0155 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.435 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 107.8261 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 106.9262 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.4651 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 109.1356 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.293 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.6666 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.5016 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 106.5383 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.9325 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.8449 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.218 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.8433 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.7322 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.4242 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -179.8444 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) -0.164 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.4753 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -179.8444 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -119.3923 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) 3.5218 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) 120.4275 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) 60.2976 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) -176.7883 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) -59.8827 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 66.3071 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -171.0799 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -55.4824 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -56.8793 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 65.7337 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -178.6688 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -172.8406 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -50.2276 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 65.3699 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 122.0782 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -57.14 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -0.2409 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -179.4591 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -116.8087 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 63.9731 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -179.804 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 0.4136 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -0.6102 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 179.6074 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708382 0.123127 -0.291994 2 6 0 2.340352 -0.963720 0.153490 3 6 0 0.667726 0.901117 0.467271 4 6 0 -0.709482 0.946534 -0.242796 5 6 0 -1.384222 -0.395361 -0.327678 6 6 0 -2.590358 -0.676287 0.167118 7 1 0 1.943105 0.498958 -1.290374 8 1 0 3.086150 -1.479720 -0.445554 9 1 0 2.138390 -1.376761 1.139884 10 1 0 0.546156 0.480306 1.472965 11 1 0 1.015905 1.937064 0.593470 12 1 0 -1.361747 1.655214 0.282512 13 1 0 -0.562203 1.348818 -1.257352 14 1 0 -0.816731 -1.182115 -0.825603 15 1 0 -3.029576 -1.666713 0.079807 16 1 0 -3.189357 0.076063 0.677426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 C 1.504897 2.524630 0.000000 4 C 2.554699 3.620443 1.550149 0.000000 5 C 3.135970 3.798290 2.554074 1.504381 0.000000 6 C 4.396477 4.939099 3.632273 2.517791 1.333606 7 H 1.092294 2.093317 2.208538 2.886861 3.577387 8 H 2.119185 1.086887 3.514315 4.509395 4.601517 9 H 2.117746 1.088285 2.793562 3.926816 3.940264 10 H 2.143228 2.654311 1.096942 2.176656 2.781271 11 H 2.133996 3.219052 1.100155 2.158113 3.471215 12 H 3.478942 4.536628 2.172915 1.097098 2.139554 13 H 2.754957 3.970282 2.165061 1.101293 2.140601 14 H 2.892161 3.312626 2.866182 2.209597 1.090394 15 H 5.078387 5.416250 4.518177 3.509412 2.118860 16 H 4.992979 5.650959 3.949933 2.784656 2.119194 6 7 8 9 10 6 C 0.000000 7 H 4.904872 0.000000 8 H 5.765727 2.436276 0.000000 9 H 4.878318 3.076136 1.849990 0.000000 10 H 3.588964 3.096427 3.738180 2.468775 0.000000 11 H 4.473982 2.544940 4.127941 3.541183 1.765310 12 H 2.637934 3.838352 5.490143 4.709449 2.537258 13 H 3.200559 2.645737 4.687230 4.524237 3.072036 14 H 2.094543 3.264769 3.932618 3.554401 3.147145 15 H 1.086959 5.594201 6.141098 5.283532 4.397322 16 H 1.088689 5.513007 6.562281 5.541611 3.840618 11 12 13 14 15 11 H 0.000000 12 H 2.414408 0.000000 13 H 2.502399 1.761910 0.000000 14 H 3.886079 3.094414 2.580081 0.000000 15 H 5.442149 3.722625 4.119388 2.439526 0.000000 16 H 4.599414 2.447414 3.502172 3.077574 1.849309 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 1.707035 0.130595 -0.301444 2 6 0 2.345714 -0.951689 0.145580 3 6 0 0.667452 0.907987 0.459900 4 6 0 -0.713766 0.944706 -0.242845 5 6 0 -1.383642 -0.400210 -0.317870 6 6 0 -2.585948 -0.683588 0.184785 7 1 0 1.934837 0.502728 -1.302808 8 1 0 3.090280 -1.467515 -0.455144 9 1 0 2.150754 -1.360958 1.134950 10 1 0 0.553018 0.491354 1.468167 11 1 0 1.012209 1.945868 0.579431 12 1 0 -1.365964 1.653235 0.282748 13 1 0 -0.573599 1.342873 -1.260029 14 1 0 -0.815757 -1.187020 -0.815260 15 1 0 -3.021712 -1.676126 0.104428 16 1 0 -3.185136 0.068751 0.694887 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1030297 1.8567752 1.6106252 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 215.6830558923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_3_DFT_OPTFREQ_kga08.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611329322 A.U. after 1 cycles Convg = 0.2434D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 62.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62994 Alpha occ. eigenvalues -- -0.55951 -0.54246 -0.47015 -0.45621 -0.42916 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33536 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11465 0.12531 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17381 0.18027 0.18906 Alpha virt. eigenvalues -- 0.19362 0.20124 0.23669 0.29428 0.31095 Alpha virt. eigenvalues -- 0.37095 0.37666 0.49247 0.49559 0.52632 Alpha virt. eigenvalues -- 0.53906 0.55685 0.57957 0.61595 0.62902 Alpha virt. eigenvalues -- 0.63982 0.66325 0.67686 0.68828 0.70118 Alpha virt. eigenvalues -- 0.72198 0.76131 0.83430 0.84659 0.85765 Alpha virt. eigenvalues -- 0.86508 0.88745 0.89646 0.92160 0.92666 Alpha virt. eigenvalues -- 0.93608 0.96695 0.97786 1.00040 1.07856 Alpha virt. eigenvalues -- 1.14003 1.15088 1.23566 1.27758 1.38532 Alpha virt. eigenvalues -- 1.42077 1.47741 1.51560 1.57190 1.63019 Alpha virt. eigenvalues -- 1.68434 1.71005 1.80586 1.84183 1.87285 Alpha virt. eigenvalues -- 1.89314 1.94663 1.98401 1.98792 2.05189 Alpha virt. eigenvalues -- 2.09372 2.17603 2.19310 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33403 2.36189 2.43006 2.48728 2.50196 Alpha virt. eigenvalues -- 2.57099 2.61799 2.77959 2.79469 2.87492 Alpha virt. eigenvalues -- 2.89324 4.10882 4.13187 4.18458 4.33360 Alpha virt. eigenvalues -- 4.42186 4.50171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.767306 0.684277 0.402618 -0.046805 -0.003546 0.000197 2 C 0.684277 5.007537 -0.035082 -0.001494 0.000579 0.000122 3 C 0.402618 -0.035082 5.052022 0.344351 -0.046190 -0.000987 4 C -0.046805 -0.001494 0.344351 5.066799 0.395993 -0.034876 5 C -0.003546 0.000579 -0.046190 0.395993 4.771134 0.685407 6 C 0.000197 0.000122 -0.000987 -0.034876 0.685407 5.009161 7 H 0.366368 -0.047394 -0.058206 -0.001341 -0.000438 -0.000007 8 H -0.024839 0.364646 0.005031 -0.000124 -0.000029 0.000001 9 H -0.034786 0.369256 -0.012319 0.000224 0.000023 -0.000009 10 H -0.039241 -0.006401 0.365767 -0.036371 -0.002275 0.001508 11 H -0.034313 0.000971 0.359599 -0.037636 0.005400 -0.000035 12 H 0.004309 -0.000091 -0.029087 0.363184 -0.039719 -0.006154 13 H -0.005496 0.000216 -0.045815 0.365006 -0.036252 0.000231 14 H 0.008087 0.002270 -0.003503 -0.058070 0.366791 -0.045468 15 H 0.000002 0.000002 -0.000119 0.005046 -0.026047 0.366552 16 H 0.000009 -0.000001 0.000134 -0.012367 -0.034917 0.367731 7 8 9 10 11 12 1 C 0.366368 -0.024839 -0.034786 -0.039241 -0.034313 0.004309 2 C -0.047394 0.364646 0.369256 -0.006401 0.000971 -0.000091 3 C -0.058206 0.005031 -0.012319 0.365767 0.359599 -0.029087 4 C -0.001341 -0.000124 0.000224 -0.036371 -0.037636 0.363184 5 C -0.000438 -0.000029 0.000023 -0.002275 0.005400 -0.039719 6 C -0.000007 0.000001 -0.000009 0.001508 -0.000035 -0.006154 7 H 0.612347 -0.008274 0.006123 0.005396 -0.002077 -0.000071 8 H -0.008274 0.568995 -0.043572 0.000060 -0.000211 0.000003 9 H 0.006123 -0.043572 0.570647 0.006851 0.000149 -0.000008 10 H 0.005396 0.000060 0.006851 0.589713 -0.033754 -0.002258 11 H -0.002077 -0.000211 0.000149 -0.033754 0.604335 -0.003732 12 H -0.000071 0.000003 -0.000008 -0.002258 -0.003732 0.596562 13 H 0.004438 0.000004 0.000022 0.005776 -0.002239 -0.034639 14 H 0.000132 0.000036 0.000054 0.000036 0.000061 0.005396 15 H 0.000000 0.000000 0.000000 -0.000046 0.000003 0.000048 16 H 0.000000 0.000000 0.000000 0.000049 -0.000015 0.007215 13 14 15 16 1 C -0.005496 0.008087 0.000002 0.000009 2 C 0.000216 0.002270 0.000002 -0.000001 3 C -0.045815 -0.003503 -0.000119 0.000134 4 C 0.365006 -0.058070 0.005046 -0.012367 5 C -0.036252 0.366791 -0.026047 -0.034917 6 C 0.000231 -0.045468 0.366552 0.367731 7 H 0.004438 0.000132 0.000000 0.000000 8 H 0.000004 0.000036 0.000000 0.000000 9 H 0.000022 0.000054 0.000000 0.000000 10 H 0.005776 0.000036 -0.000046 0.000049 11 H -0.002239 0.000061 0.000003 -0.000015 12 H -0.034639 0.005396 0.000048 0.007215 13 H 0.606824 -0.001119 -0.000217 0.000192 14 H -0.001119 0.593642 -0.007781 0.005910 15 H -0.000217 -0.007781 0.569432 -0.044167 16 H 0.000192 0.005910 -0.044167 0.577877 Mulliken atomic charges: 1 1 C -0.044146 2 C -0.339413 3 C -0.298215 4 C -0.311517 5 C -0.035914 6 C -0.343375 7 H 0.123005 8 H 0.138273 9 H 0.137346 10 H 0.145189 11 H 0.143492 12 H 0.139040 13 H 0.143067 14 H 0.133527 15 H 0.137291 16 H 0.132349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078858 2 C -0.063794 3 C -0.009533 4 C -0.029411 5 C 0.097613 6 C -0.073734 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.059709 2 C -0.099529 3 C 0.112966 4 C 0.129751 5 C 0.030887 6 C -0.088655 7 H -0.012114 8 H 0.018842 9 H 0.019580 10 H -0.036794 11 H -0.066375 12 H -0.055224 13 H -0.050397 14 H 0.008770 15 H 0.015601 16 H 0.012981 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047595 2 C -0.061107 3 C 0.009797 4 C 0.024130 5 C 0.039658 6 C -0.060073 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 790.0814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1512 Y= 0.3576 Z= -0.0771 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1595 YY= -36.8582 ZZ= -38.0929 XY= -0.6736 XZ= -1.6075 YZ= -0.0472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1226 YY= 1.1787 ZZ= -0.0561 XY= -0.6736 XZ= -1.6075 YZ= -0.0472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9348 YYY= 0.1218 ZZZ= -0.1778 XYY= -0.4380 XXY= -4.3076 XXZ= 0.8158 XZZ= 3.4607 YZZ= 0.6882 YYZ= -0.0981 XYZ= -1.6197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.8848 YYYY= -212.1646 ZZZZ= -92.1833 XXXY= -9.6049 XXXZ= -24.4696 YYYX= 3.9181 YYYZ= 1.4185 ZZZX= -1.1641 ZZZY= -2.1068 XXYY= -153.6830 XXZZ= -148.0787 YYZZ= -51.1009 XXYZ= 1.7965 YYXZ= 0.5429 ZZXY= -3.0926 N-N= 2.156830558923D+02 E-N=-9.733679075299D+02 KE= 2.322205810727D+02 Exact polarizability: 76.066 -4.901 62.786 -7.935 -2.915 48.004 Approx polarizability: 97.918 -8.312 91.016 -13.044 -8.124 70.403 Full mass-weighted force constant matrix: Low frequencies --- -4.3713 -0.0009 -0.0008 -0.0007 7.3385 8.4995 Low frequencies --- 75.0424 103.2044 125.6046 Diagonal vibrational polarizability: 3.1678683 1.3934971 2.2293903 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 75.0115 103.1922 125.6045 Red. masses -- 2.9181 2.0931 2.1125 Frc consts -- 0.0097 0.0131 0.0196 IR Inten -- 0.0127 0.0864 0.1412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 -0.07 -0.12 -0.03 0.09 0.08 0.08 2 6 0.24 0.11 -0.02 0.13 0.06 0.10 0.05 0.02 -0.04 3 6 0.01 -0.09 0.02 -0.02 -0.07 -0.02 -0.07 -0.10 0.04 4 6 0.00 -0.08 0.04 -0.03 0.06 0.02 0.02 -0.06 -0.14 5 6 -0.07 -0.05 0.11 -0.07 0.08 -0.15 -0.08 -0.01 -0.08 6 6 -0.20 0.12 -0.10 0.04 -0.02 0.06 0.00 0.07 0.13 7 1 -0.13 -0.07 -0.09 -0.25 -0.28 -0.14 0.25 0.30 0.19 8 1 0.25 0.17 -0.06 0.12 0.03 0.10 0.18 0.17 -0.01 9 1 0.40 0.16 0.03 0.32 0.23 0.20 -0.11 -0.20 -0.16 10 1 0.05 -0.12 0.01 -0.02 -0.07 -0.02 -0.20 -0.25 -0.03 11 1 -0.01 -0.09 0.04 0.05 -0.09 0.00 -0.14 -0.10 0.25 12 1 0.04 -0.02 0.00 0.00 0.00 0.14 0.01 0.03 -0.27 13 1 0.01 -0.14 0.02 -0.05 0.19 0.07 0.16 -0.14 -0.15 14 1 -0.03 -0.16 0.33 -0.19 0.18 -0.44 -0.20 -0.05 -0.18 15 1 -0.27 0.15 -0.06 0.01 0.01 -0.06 -0.09 0.10 0.22 16 1 -0.25 0.24 -0.33 0.16 -0.12 0.36 0.14 0.12 0.23 4 5 6 A A A Frequencies -- 262.2271 344.2705 402.7221 Red. masses -- 2.0234 1.9811 1.9720 Frc consts -- 0.0820 0.1383 0.1884 IR Inten -- 0.2079 2.6563 0.5257 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.03 0.06 -0.04 -0.03 0.01 -0.04 0.15 2 6 -0.01 -0.01 0.06 0.05 -0.03 0.03 0.10 -0.09 -0.07 3 6 0.09 0.03 -0.11 -0.04 -0.09 -0.08 0.03 0.13 0.03 4 6 -0.03 -0.05 0.10 -0.06 0.15 -0.04 0.01 0.02 -0.05 5 6 -0.10 -0.02 -0.03 -0.03 0.13 0.09 -0.09 0.05 0.01 6 6 -0.10 -0.02 0.00 -0.02 -0.10 0.00 -0.07 -0.09 0.00 7 1 0.42 0.13 0.05 0.29 0.09 0.07 -0.05 -0.05 0.12 8 1 0.11 -0.04 0.22 0.25 0.09 0.17 -0.02 0.04 -0.32 9 1 -0.29 -0.04 -0.01 -0.16 -0.14 -0.06 0.33 -0.26 -0.09 10 1 0.21 0.13 -0.06 -0.13 -0.22 -0.14 0.01 0.43 0.15 11 1 0.00 0.08 -0.22 0.06 -0.14 0.11 0.04 0.16 -0.29 12 1 0.04 -0.13 0.30 0.04 0.21 0.01 0.03 0.16 -0.21 13 1 -0.24 0.09 0.13 -0.09 0.12 -0.05 0.11 -0.16 -0.10 14 1 -0.23 0.04 -0.26 0.16 0.13 0.30 -0.13 0.08 -0.09 15 1 -0.20 0.04 -0.20 0.31 -0.24 0.09 0.04 -0.12 -0.14 16 1 0.01 -0.08 0.22 -0.32 -0.21 -0.19 -0.15 -0.23 0.12 7 8 9 A A A Frequencies -- 463.2464 618.1141 689.6075 Red. masses -- 1.7935 1.4236 1.5159 Frc consts -- 0.2268 0.3205 0.4247 IR Inten -- 0.4010 4.6548 11.6102 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.11 0.06 0.03 0.09 0.03 0.04 2 6 -0.08 0.06 0.02 0.00 -0.03 0.00 0.02 -0.04 0.00 3 6 0.09 -0.03 0.06 0.04 0.02 0.02 -0.06 0.01 -0.06 4 6 0.12 -0.02 -0.03 -0.03 0.01 -0.03 -0.06 0.03 -0.04 5 6 -0.07 0.05 0.04 -0.06 -0.01 -0.10 0.07 -0.02 0.12 6 6 -0.07 -0.08 0.00 -0.02 -0.02 0.03 0.01 0.02 -0.02 7 1 -0.15 -0.05 -0.16 -0.13 -0.17 -0.11 -0.05 -0.17 -0.07 8 1 -0.21 -0.20 0.08 -0.35 -0.33 -0.18 -0.25 -0.23 -0.17 9 1 -0.07 0.32 0.13 0.24 0.18 0.13 0.23 0.07 0.09 10 1 0.11 -0.21 -0.01 -0.01 -0.10 -0.03 -0.25 -0.24 -0.18 11 1 0.03 -0.03 0.24 -0.10 0.05 0.16 -0.10 -0.01 0.29 12 1 0.16 0.21 -0.29 -0.01 -0.12 0.18 -0.05 0.01 0.00 13 1 0.32 -0.27 -0.10 -0.09 0.25 0.06 -0.27 -0.07 -0.11 14 1 -0.15 0.07 -0.08 0.06 -0.10 0.19 -0.04 0.09 -0.17 15 1 0.05 -0.12 -0.21 0.14 -0.12 0.43 -0.19 0.14 -0.44 16 1 -0.16 -0.26 0.15 -0.14 0.08 -0.26 0.15 -0.06 0.25 10 11 12 A A A Frequencies -- 841.2857 850.6198 938.9311 Red. masses -- 2.0045 1.9444 1.3436 Frc consts -- 0.8359 0.8289 0.6979 IR Inten -- 2.5840 1.3321 38.9996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.10 -0.09 -0.04 0.01 0.00 0.00 0.00 2 6 -0.06 0.06 0.02 -0.02 0.02 0.02 0.01 0.00 0.00 3 6 -0.02 -0.10 -0.13 0.11 0.11 0.00 0.00 0.00 0.01 4 6 0.15 -0.09 -0.03 0.09 0.10 -0.09 0.00 0.00 -0.01 5 6 0.00 0.07 0.03 -0.02 -0.12 0.00 -0.02 0.01 -0.04 6 6 0.01 0.04 0.01 -0.07 -0.06 0.02 0.07 -0.04 0.15 7 1 -0.09 0.00 0.08 0.07 -0.02 0.05 -0.02 0.02 0.00 8 1 -0.17 0.21 -0.24 0.13 0.28 -0.03 -0.01 -0.06 0.02 9 1 0.16 -0.10 -0.01 0.03 -0.18 -0.05 -0.05 0.02 -0.01 10 1 -0.12 0.02 -0.09 -0.17 -0.25 -0.18 -0.01 0.03 0.02 11 1 -0.13 -0.05 -0.22 0.34 -0.02 0.46 0.00 0.00 -0.03 12 1 0.35 -0.23 0.40 0.06 -0.13 0.19 0.00 -0.02 0.01 13 1 -0.16 0.22 0.05 -0.21 0.33 -0.03 0.01 0.04 0.01 14 1 -0.13 -0.05 0.06 -0.13 -0.19 -0.02 0.00 -0.02 0.02 15 1 0.28 -0.07 -0.16 -0.24 0.01 0.05 -0.29 0.18 -0.62 16 1 -0.24 -0.18 0.03 0.01 0.02 0.02 -0.29 0.17 -0.59 13 14 15 A A A Frequencies -- 940.3379 956.3523 976.6218 Red. masses -- 1.3474 1.4654 1.4586 Frc consts -- 0.7020 0.7897 0.8196 IR Inten -- 35.3692 2.5096 2.9375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.00 0.04 0.05 -0.01 -0.02 -0.04 2 6 0.11 0.10 0.07 -0.08 0.03 0.04 -0.01 0.00 0.06 3 6 0.01 -0.01 -0.01 0.04 -0.08 -0.09 0.02 0.10 -0.02 4 6 0.00 0.02 0.00 -0.02 0.05 0.06 -0.04 -0.10 0.07 5 6 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.05 -0.04 6 6 -0.01 -0.01 -0.01 0.00 -0.07 0.00 0.04 0.06 0.02 7 1 0.02 0.02 0.02 0.09 -0.11 0.02 0.22 -0.28 -0.08 8 1 -0.52 -0.38 -0.30 -0.12 0.31 -0.26 -0.01 0.27 -0.17 9 1 -0.46 -0.41 -0.26 0.31 -0.13 0.05 0.14 -0.35 -0.06 10 1 0.02 0.00 0.00 0.20 -0.10 -0.08 0.15 -0.29 -0.17 11 1 0.04 -0.02 -0.03 0.06 -0.08 -0.09 -0.12 0.10 0.34 12 1 0.02 0.04 -0.01 0.13 0.32 -0.11 -0.19 -0.07 -0.16 13 1 0.02 -0.01 0.00 0.14 -0.19 -0.01 0.03 -0.25 0.01 14 1 0.02 0.02 -0.01 0.22 0.17 -0.05 -0.08 -0.01 -0.01 15 1 -0.05 0.00 0.06 -0.35 0.07 0.18 0.31 -0.05 -0.06 16 1 0.05 0.03 0.01 0.26 0.23 -0.14 -0.21 -0.08 -0.09 16 17 18 A A A Frequencies -- 1031.0750 1041.2436 1043.1637 Red. masses -- 1.7636 1.0912 1.3566 Frc consts -- 1.1047 0.6971 0.8698 IR Inten -- 3.4255 5.5760 16.1529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.01 -0.02 -0.02 -0.01 -0.05 -0.05 -0.05 2 6 -0.03 0.04 0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 3 6 0.15 -0.08 0.05 -0.01 0.02 -0.01 -0.08 0.05 -0.03 4 6 -0.14 -0.01 -0.09 0.02 -0.01 0.02 0.08 0.00 0.06 5 6 0.01 0.00 0.01 0.03 -0.01 0.06 -0.02 0.00 -0.04 6 6 0.02 0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 7 1 0.31 0.39 0.25 0.17 0.18 0.11 0.56 0.34 0.23 8 1 -0.22 -0.03 -0.16 -0.05 -0.11 0.00 -0.18 -0.20 -0.09 9 1 0.25 0.19 0.13 0.08 0.14 0.06 0.30 0.22 0.16 10 1 0.22 0.00 0.09 -0.11 0.00 -0.02 -0.15 -0.03 -0.07 11 1 0.35 -0.12 -0.12 -0.01 0.01 0.02 -0.14 0.06 0.05 12 1 -0.24 -0.12 -0.07 0.08 0.03 0.04 0.07 0.04 0.00 13 1 -0.21 -0.02 -0.09 -0.04 -0.10 -0.02 0.16 0.02 0.07 14 1 -0.04 -0.05 0.04 -0.28 0.21 -0.64 0.14 -0.09 0.29 15 1 0.18 0.00 -0.17 0.10 -0.08 0.31 -0.10 0.03 -0.06 16 1 -0.09 -0.11 0.09 -0.15 0.14 -0.40 0.08 -0.03 0.14 19 20 21 A A A Frequencies -- 1111.5932 1164.1962 1248.8457 Red. masses -- 1.5180 1.8531 1.3996 Frc consts -- 1.1051 1.4798 1.2861 IR Inten -- 3.2901 3.8245 1.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.06 0.00 0.03 0.10 -0.09 0.00 0.11 2 6 -0.03 0.00 0.04 0.02 0.00 -0.04 0.05 -0.02 -0.05 3 6 -0.08 -0.05 0.03 -0.02 0.00 -0.13 0.04 0.02 -0.08 4 6 0.01 0.11 -0.02 0.00 0.08 0.14 -0.04 -0.01 -0.03 5 6 0.05 -0.10 0.04 0.00 -0.11 -0.07 0.01 0.00 0.03 6 6 -0.03 0.03 0.01 0.01 0.07 0.02 -0.01 -0.01 0.00 7 1 0.21 -0.18 -0.10 -0.23 0.10 0.07 -0.07 0.07 0.14 8 1 -0.09 0.13 -0.15 0.00 -0.15 0.07 0.10 -0.19 0.17 9 1 0.18 -0.15 0.01 -0.11 0.17 0.01 -0.13 0.15 0.00 10 1 0.26 0.08 0.12 -0.15 -0.07 -0.16 0.56 -0.33 -0.17 11 1 -0.10 -0.01 -0.19 0.49 -0.19 0.03 -0.38 0.14 0.09 12 1 -0.21 -0.04 -0.09 -0.09 0.23 -0.20 -0.01 0.00 -0.01 13 1 0.44 0.39 0.15 0.11 -0.24 0.02 0.35 0.25 0.12 14 1 -0.28 -0.21 -0.16 -0.17 -0.30 0.02 0.00 0.03 -0.03 15 1 0.09 -0.02 -0.08 0.28 -0.05 -0.08 -0.04 0.01 -0.02 16 1 -0.19 -0.11 0.03 -0.25 -0.15 0.03 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 1278.1643 1332.7952 1337.1225 Red. masses -- 1.3003 1.2264 1.2311 Frc consts -- 1.2516 1.2836 1.2969 IR Inten -- 0.5028 1.6787 0.9818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.01 0.01 -0.05 0.01 0.01 -0.05 2 6 0.00 -0.01 0.01 0.00 -0.05 0.06 0.00 -0.04 0.06 3 6 0.05 -0.01 0.04 0.02 -0.01 -0.02 0.02 0.01 -0.03 4 6 -0.05 0.05 -0.01 0.01 0.03 0.02 0.00 -0.02 0.00 5 6 0.00 -0.10 -0.04 -0.02 0.04 0.02 0.04 -0.04 -0.02 6 6 0.01 0.06 0.01 0.05 -0.04 -0.03 -0.06 0.03 0.04 7 1 0.01 0.04 0.00 -0.39 0.48 0.03 -0.38 0.45 0.01 8 1 0.03 0.03 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 9 1 0.02 -0.06 -0.01 0.17 -0.23 0.03 0.16 -0.22 0.02 10 1 0.00 0.05 0.06 0.03 -0.03 -0.03 -0.14 -0.01 -0.06 11 1 -0.46 0.16 0.02 -0.22 0.07 -0.01 -0.01 0.02 0.01 12 1 0.57 0.48 0.18 -0.13 0.00 -0.09 -0.09 -0.08 -0.04 13 1 -0.18 -0.13 -0.10 -0.11 -0.05 -0.03 0.18 0.11 0.07 14 1 0.04 -0.09 -0.02 -0.47 -0.34 0.13 0.47 0.35 -0.15 15 1 0.19 -0.02 -0.11 -0.02 -0.01 0.01 -0.04 0.01 0.02 16 1 -0.11 -0.08 0.05 0.21 0.12 -0.08 -0.26 -0.14 0.08 25 26 27 A A A Frequencies -- 1360.6695 1377.3479 1472.8925 Red. masses -- 1.3155 1.3649 1.1754 Frc consts -- 1.4350 1.5256 1.5024 IR Inten -- 1.5346 8.4784 1.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 -0.03 0.03 -0.05 0.07 0.00 2 6 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.02 -0.02 3 6 -0.13 0.01 0.03 0.07 -0.06 -0.01 0.03 -0.01 0.02 4 6 0.08 0.03 -0.02 0.09 0.09 0.05 -0.03 0.00 0.00 5 6 0.00 -0.01 -0.02 0.04 -0.01 -0.03 0.05 0.03 -0.02 6 6 -0.01 0.01 0.01 -0.03 0.00 0.02 0.02 0.00 -0.01 7 1 -0.04 0.08 0.00 0.08 -0.10 0.03 0.14 -0.16 -0.05 8 1 0.01 -0.14 0.10 0.00 0.06 -0.04 0.09 -0.36 0.40 9 1 0.13 -0.12 0.01 -0.12 0.13 0.00 0.32 -0.34 -0.09 10 1 0.71 -0.12 0.07 -0.08 0.03 0.01 -0.16 -0.09 -0.05 11 1 0.21 -0.09 0.01 -0.53 0.14 -0.08 0.04 0.00 -0.17 12 1 0.05 -0.03 0.03 -0.46 -0.20 -0.23 0.05 -0.05 0.15 13 1 -0.49 -0.17 -0.18 -0.36 -0.19 -0.13 0.11 -0.16 -0.04 14 1 0.13 0.08 -0.03 0.10 0.03 -0.04 -0.11 -0.12 0.03 15 1 0.00 0.00 0.03 -0.14 0.03 0.11 -0.31 0.11 0.18 16 1 -0.08 -0.04 0.01 -0.21 -0.14 0.04 -0.23 -0.23 0.05 28 29 30 A A A Frequencies -- 1479.4755 1509.2208 1515.1896 Red. masses -- 1.1904 1.1076 1.1158 Frc consts -- 1.5351 1.4864 1.5092 IR Inten -- 1.5975 9.4407 2.2409 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 2 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 -0.03 0.02 -0.01 0.00 -0.03 -0.05 0.01 -0.04 -0.06 4 6 -0.04 -0.01 -0.01 -0.01 0.07 -0.02 0.00 -0.05 0.01 5 6 0.07 0.05 -0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 6 6 0.03 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 7 1 -0.10 0.12 0.03 0.01 0.01 0.00 0.06 -0.03 0.00 8 1 -0.06 0.26 -0.28 0.01 -0.04 0.04 0.02 -0.12 0.13 9 1 -0.22 0.24 0.07 0.04 -0.03 -0.01 0.11 -0.10 -0.03 10 1 0.14 0.06 0.04 0.09 0.38 0.14 0.07 0.51 0.19 11 1 0.06 -0.02 0.15 -0.06 -0.04 0.40 -0.02 -0.09 0.53 12 1 0.15 0.01 0.17 -0.07 -0.34 0.43 0.01 0.22 -0.33 13 1 0.09 -0.12 -0.03 0.31 -0.41 -0.15 -0.18 0.32 0.12 14 1 -0.15 -0.15 0.04 0.05 0.03 0.01 -0.03 -0.01 -0.01 15 1 -0.45 0.17 0.26 0.12 -0.05 -0.08 -0.09 0.04 0.06 16 1 -0.33 -0.33 0.07 0.10 0.09 -0.01 -0.07 -0.07 0.00 31 32 33 A A A Frequencies -- 1731.8663 1732.9747 3011.9896 Red. masses -- 4.4553 4.4663 1.0671 Frc consts -- 7.8733 7.9028 5.7038 IR Inten -- 6.8854 6.1277 26.3048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.33 -0.08 0.05 -0.08 0.02 0.00 0.00 0.00 2 6 0.18 -0.29 0.11 -0.04 0.07 -0.03 0.00 0.00 0.00 3 6 0.04 -0.05 0.00 -0.02 0.01 0.00 0.01 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.05 -0.04 0.01 0.01 -0.04 0.06 5 6 0.08 0.04 -0.03 0.35 0.15 -0.13 0.00 0.00 0.00 6 6 -0.07 -0.02 0.03 -0.32 -0.09 0.13 0.00 0.00 0.00 7 1 0.28 -0.21 -0.21 -0.06 0.05 0.05 0.00 0.00 0.01 8 1 0.11 0.13 -0.41 -0.03 -0.03 0.09 0.00 0.00 0.00 9 1 -0.34 0.24 0.27 0.08 -0.05 -0.06 0.00 0.00 0.00 10 1 -0.13 0.11 0.04 0.06 -0.01 0.00 0.00 0.00 0.02 11 1 0.10 -0.06 -0.04 -0.01 0.00 0.03 -0.07 -0.22 -0.02 12 1 0.02 0.03 -0.03 0.13 0.13 0.01 -0.19 0.20 0.17 13 1 -0.04 -0.01 0.00 -0.06 -0.09 -0.02 0.13 0.32 -0.85 14 1 -0.05 -0.08 -0.01 -0.17 -0.37 -0.02 -0.01 0.01 0.00 15 1 0.05 -0.08 -0.04 0.21 -0.34 -0.19 0.00 0.01 0.00 16 1 0.05 0.11 0.01 0.20 0.45 0.03 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3023.0189 3072.8624 3082.1575 Red. masses -- 1.0656 1.0943 1.0970 Frc consts -- 5.7378 6.0878 6.1399 IR Inten -- 36.1592 26.1216 25.4590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.06 -0.04 -0.01 -0.03 0.02 0.02 0.05 -0.06 4 6 0.00 -0.01 0.02 0.04 -0.04 -0.05 0.02 -0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.03 0.05 -0.13 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.05 -0.16 0.35 0.04 0.14 -0.33 -0.09 -0.32 0.77 11 1 0.28 0.84 0.08 0.08 0.23 0.03 -0.09 -0.26 -0.04 12 1 0.02 -0.03 -0.02 -0.51 0.56 0.42 -0.23 0.24 0.18 13 1 0.03 0.08 -0.21 -0.02 -0.09 0.20 -0.02 -0.08 0.20 14 1 -0.01 0.01 0.01 0.04 -0.05 -0.03 0.02 -0.02 -0.02 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3131.6836 3149.8798 3156.8521 Red. masses -- 1.0849 1.0616 1.0647 Frc consts -- 6.2689 6.2056 6.2518 IR Inten -- 30.3457 19.6705 5.8955 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.07 0.00 0.00 0.00 0.00 0.01 -0.02 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.05 0.03 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.01 0.02 0.00 0.00 0.00 7 1 -0.20 -0.33 0.88 0.00 0.00 -0.01 -0.04 -0.06 0.17 8 1 0.14 -0.09 -0.12 0.00 0.00 0.00 -0.41 0.28 0.34 9 1 -0.02 -0.03 0.08 0.00 0.00 0.00 0.15 0.28 -0.70 10 1 -0.02 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 13 1 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 0.27 -0.38 -0.24 0.03 -0.04 -0.02 15 1 0.00 0.00 0.00 0.22 0.53 0.05 -0.01 -0.02 0.00 16 1 0.00 0.00 0.00 0.34 -0.44 -0.29 -0.02 0.02 0.02 40 41 42 A A A Frequencies -- 3158.8899 3231.8389 3235.0896 Red. masses -- 1.0882 1.1153 1.1159 Frc consts -- 6.3978 6.8632 6.8807 IR Inten -- 5.9495 22.3126 21.7236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.05 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.04 -0.01 -0.02 0.00 0.09 0.03 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.03 -0.09 8 1 0.03 -0.02 -0.02 0.00 0.00 0.00 0.53 -0.37 -0.42 9 1 -0.01 -0.02 0.05 0.00 0.00 0.00 0.11 0.24 -0.56 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.43 -0.59 -0.38 0.07 -0.10 -0.06 0.00 0.00 0.00 15 1 -0.09 -0.22 -0.02 -0.32 -0.72 -0.06 0.00 0.00 0.00 16 1 -0.27 0.35 0.23 0.33 -0.41 -0.28 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 254.08048 971.976171120.52215 X 0.99995 -0.00723 -0.00660 Y 0.00722 0.99997 -0.00133 Z 0.00661 0.00128 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34089 0.08911 0.07730 Rotational constants (GHZ): 7.10303 1.85678 1.61063 Zero-point vibrational energy 374492.4 (Joules/Mol) 89.50584 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.92 148.47 180.72 377.29 495.33 (Kelvin) 579.43 666.51 889.33 992.19 1210.42 1223.85 1350.91 1352.93 1375.98 1405.14 1483.49 1498.12 1500.88 1599.33 1675.02 1796.81 1838.99 1917.59 1923.82 1957.70 1981.69 2119.16 2128.63 2171.43 2180.02 2491.77 2493.36 4333.58 4349.44 4421.16 4434.53 4505.79 4531.97 4542.00 4544.93 4649.89 4654.57 Zero-point correction= 0.142637 (Hartree/Particle) Thermal correction to Energy= 0.149866 Thermal correction to Enthalpy= 0.150810 Thermal correction to Gibbs Free Energy= 0.111226 Sum of electronic and zero-point Energies= -234.468693 Sum of electronic and thermal Energies= -234.461464 Sum of electronic and thermal Enthalpies= -234.460520 Sum of electronic and thermal Free Energies= -234.500103 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.042 25.369 83.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.117 Vibrational 92.265 19.407 17.065 Vibration 1 0.599 1.966 4.017 Vibration 2 0.605 1.947 3.393 Vibration 3 0.611 1.927 3.012 Vibration 4 0.670 1.742 1.647 Vibration 5 0.723 1.587 1.192 Vibration 6 0.768 1.464 0.953 Vibration 7 0.821 1.332 0.757 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.691450D-51 -51.160239 -117.800804 Total V=0 0.280491D+15 14.447919 33.267562 Vib (Bot) 0.125630D-63 -63.900906 -147.137274 Vib (Bot) 1 0.274755D+01 0.438945 1.010709 Vib (Bot) 2 0.198754D+01 0.298317 0.686900 Vib (Bot) 3 0.162483D+01 0.210809 0.485405 Vib (Bot) 4 0.739886D+00 -0.130835 -0.301259 Vib (Bot) 5 0.537896D+00 -0.269302 -0.620090 Vib (Bot) 6 0.441695D+00 -0.354877 -0.817135 Vib (Bot) 7 0.366178D+00 -0.436308 -1.004636 Vib (Bot) 8 0.237062D+00 -0.625137 -1.439431 Vib (V=0) 0.509626D+02 1.707251 3.931091 Vib (V=0) 1 0.329267D+01 0.517549 1.191700 Vib (V=0) 2 0.254947D+01 0.406450 0.935886 Vib (V=0) 3 0.220002D+01 0.342427 0.788468 Vib (V=0) 4 0.139299D+01 0.143948 0.331453 Vib (V=0) 5 0.123439D+01 0.091453 0.210579 Vib (V=0) 6 0.116715D+01 0.067128 0.154569 Vib (V=0) 7 0.111975D+01 0.049120 0.113103 Vib (V=0) 8 0.105335D+01 0.022574 0.051978 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.188309D+06 5.274870 12.145837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002436 -0.000008207 0.000003215 2 6 0.000000583 0.000004178 -0.000009835 3 6 -0.000002808 -0.000002424 -0.000008118 4 6 0.000004331 -0.000002434 -0.000000610 5 6 -0.000003165 -0.000001231 0.000010486 6 6 0.000005827 0.000000334 -0.000002104 7 1 -0.000002594 0.000000755 -0.000004938 8 1 0.000000162 -0.000001019 -0.000000237 9 1 0.000000591 0.000000503 0.000000444 10 1 -0.000000156 -0.000000584 -0.000000274 11 1 0.000001242 0.000002738 0.000000615 12 1 0.000002037 0.000002631 0.000002540 13 1 -0.000002062 0.000002171 -0.000001926 14 1 0.000001305 -0.000001312 0.000003280 15 1 -0.000002657 0.000001760 0.000003619 16 1 -0.000000199 0.000002140 0.000003844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010486 RMS 0.000003516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008213 RMS 0.000002111 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00246 0.00277 0.00329 0.01879 0.01895 Eigenvalues --- 0.03153 0.03187 0.03885 0.03918 0.04031 Eigenvalues --- 0.04385 0.04507 0.04640 0.07705 0.08226 Eigenvalues --- 0.10498 0.10832 0.10967 0.11314 0.11548 Eigenvalues --- 0.11934 0.13427 0.13597 0.16484 0.16841 Eigenvalues --- 0.19655 0.20012 0.26990 0.30842 0.31169 Eigenvalues --- 0.32647 0.32908 0.33708 0.34076 0.34879 Eigenvalues --- 0.35397 0.35819 0.35925 0.36329 0.36370 Eigenvalues --- 0.64143 0.642431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 62.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071284 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52056 0.00000 0.00000 -0.00001 -0.00001 2.52055 R2 2.84384 0.00000 0.00000 0.00000 0.00000 2.84384 R3 2.06414 0.00000 0.00000 0.00001 0.00001 2.06415 R4 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R5 2.05656 0.00000 0.00000 0.00001 0.00001 2.05657 R6 2.92936 -0.00001 0.00000 -0.00005 -0.00005 2.92931 R7 2.07292 0.00000 0.00000 0.00001 0.00001 2.07293 R8 2.07899 0.00000 0.00000 0.00001 0.00001 2.07900 R9 2.84287 0.00000 0.00000 0.00000 0.00000 2.84287 R10 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R11 2.08114 0.00000 0.00000 0.00001 0.00001 2.08116 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 A1 2.18999 0.00000 0.00000 0.00002 0.00002 2.19002 A2 2.07581 0.00000 0.00000 0.00001 0.00001 2.07583 A3 2.01736 0.00000 0.00000 -0.00004 -0.00004 2.01733 A4 2.12690 0.00000 0.00000 0.00003 0.00003 2.12692 A5 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A6 2.03388 0.00000 0.00000 -0.00001 -0.00001 2.03387 A7 1.98057 0.00000 0.00000 -0.00001 -0.00001 1.98056 A8 1.91865 0.00000 0.00000 0.00001 0.00001 1.91866 A9 1.90268 0.00000 0.00000 -0.00001 -0.00001 1.90267 A10 1.91000 0.00000 0.00000 0.00002 0.00002 1.91002 A11 1.88192 0.00000 0.00000 0.00002 0.00002 1.88194 A12 1.86621 0.00000 0.00000 -0.00003 -0.00003 1.86619 A13 1.98034 0.00000 0.00000 -0.00001 -0.00001 1.98032 A14 1.90478 0.00000 0.00000 0.00003 0.00003 1.90480 A15 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A16 1.91404 0.00000 0.00000 0.00001 0.00001 1.91406 A17 1.91116 0.00000 0.00000 0.00000 0.00000 1.91117 A18 1.85944 0.00000 0.00000 -0.00003 -0.00003 1.85941 A19 2.18048 0.00000 0.00000 0.00001 0.00001 2.18050 A20 2.02188 0.00000 0.00000 -0.00003 -0.00003 2.02185 A21 2.08075 0.00000 0.00000 0.00002 0.00002 2.08076 A22 2.12657 0.00000 0.00000 0.00002 0.00002 2.12658 A23 2.12463 0.00000 0.00000 0.00000 0.00000 2.12462 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 D1 -3.13888 0.00000 0.00000 0.00011 0.00011 -3.13877 D2 -0.00286 0.00000 0.00000 0.00007 0.00007 -0.00280 D3 0.00830 0.00000 0.00000 0.00002 0.00002 0.00832 D4 -3.13888 0.00000 0.00000 -0.00002 -0.00002 -3.13890 D5 -2.08379 0.00000 0.00000 -0.00056 -0.00056 -2.08435 D6 0.06147 0.00000 0.00000 -0.00054 -0.00054 0.06093 D7 2.10186 0.00000 0.00000 -0.00057 -0.00057 2.10129 D8 1.05239 0.00000 0.00000 -0.00047 -0.00047 1.05192 D9 -3.08554 0.00000 0.00000 -0.00045 -0.00045 -3.08599 D10 -1.04515 0.00000 0.00000 -0.00048 -0.00048 -1.04563 D11 1.15728 0.00000 0.00000 0.00030 0.00030 1.15757 D12 -2.98591 0.00000 0.00000 0.00032 0.00032 -2.98559 D13 -0.96835 0.00000 0.00000 0.00030 0.00030 -0.96805 D14 -0.99273 0.00000 0.00000 0.00028 0.00028 -0.99245 D15 1.14727 0.00000 0.00000 0.00030 0.00030 1.14757 D16 -3.11836 0.00000 0.00000 0.00028 0.00028 -3.11808 D17 -3.01664 0.00000 0.00000 0.00029 0.00029 -3.01635 D18 -0.87664 0.00000 0.00000 0.00032 0.00032 -0.87632 D19 1.14092 0.00000 0.00000 0.00029 0.00029 1.14121 D20 2.13067 0.00000 0.00000 0.00110 0.00110 2.13177 D21 -0.99728 0.00000 0.00000 0.00099 0.00099 -0.99629 D22 -0.00420 0.00000 0.00000 0.00107 0.00107 -0.00313 D23 -3.13215 0.00000 0.00000 0.00095 0.00095 -3.13120 D24 -2.03870 0.00000 0.00000 0.00110 0.00110 -2.03760 D25 1.11654 0.00000 0.00000 0.00098 0.00098 1.11752 D26 -3.13817 0.00000 0.00000 -0.00014 -0.00014 -3.13831 D27 0.00722 0.00000 0.00000 -0.00011 -0.00011 0.00711 D28 -0.01065 0.00000 0.00000 -0.00002 -0.00002 -0.01066 D29 3.13474 0.00000 0.00000 0.00001 0.00001 3.13475 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002548 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-1.199613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|20-Mar-2011|0||#N Geom= AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Gauche_3_D FT_OPTFREQ_kga08||0,1|C,1.7083820389,0.1231274264,-0.2919939539|C,2.34 03523139,-0.9637203079,0.1534898663|C,0.6677263819,0.9011173008,0.4672 714806|C,-0.7094821173,0.9465344644,-0.2427963805|C,-1.3842223276,-0.3 95361094,-0.3276775981|C,-2.5903575008,-0.6762873738,0.16711835|H,1.94 31053728,0.4989580579,-1.2903740391|H,3.0861503012,-1.4797200251,-0.44 55536102|H,2.1383897619,-1.376761351,1.1398839061|H,0.5461556928,0.480 3062483,1.4729650713|H,1.015905323,1.9370643111,0.5934701584|H,-1.3617 466639,1.6552135381,0.2825116168|H,-0.5622027726,1.3488184853,-1.25735 18708|H,-0.8167308737,-1.1821154836,-0.825603232|H,-3.0295761583,-1.66 67129004,0.0798065647|H,-3.1893567723,0.0760627035,0.6774256703||Versi on=IA32W-G03RevE.01|State=1-A|HF=-234.6113293|RMSD=2.434e-009|RMSF=3.5 16e-006|ZeroPoint=0.1426366|Thermal=0.1498656|Dipole=0.0602045,0.14060 62,-0.0293501|DipoleDeriv=0.0099468,-0.1576762,-0.0880697,-0.1765132,0 .0748101,-0.0713348,-0.237003,-0.0378032,0.0943694,-0.2017829,-0.07407 78,-0.1354264,-0.0820401,-0.1520921,-0.0668254,-0.1074227,-0.0625563,0 .0552878,0.1394766,0.0681941,0.0117831,0.0101227,0.092522,0.0086754,0. 0265587,0.0555293,0.1068999,0.1084791,-0.0332544,0.0133068,0.0127206,0 .0998135,-0.0354861,0.0831575,-0.0671163,0.1809599,0.0553557,0.0335983 ,-0.1320753,0.1819344,0.1344508,0.0528863,-0.1258247,0.0527275,-0.0971 441,-0.1237312,-0.0267678,-0.1072125,-0.0650342,0.0706012,0.1108368,-0 .1138811,0.1187149,-0.2128358,0.0579271,0.032684,0.0435257,0.0377602,0 .014874,0.0714769,0.0760608,0.0621842,-0.1091437,0.010144,0.099209,0.0 779994,0.1113995,0.0356378,-0.0066427,0.0988812,-0.0271192,0.0107432,0 .0798523,0.0149487,0.07097,0.0328077,0.0536778,0.044258,0.0461118,0.07 40829,-0.074789,-0.0040539,0.0233495,0.0122622,0.0247915,0.016717,0.08 81506,0.0176179,0.0326328,-0.1230461,-0.0832653,-0.0442072,-0.0102519, -0.0461999,-0.1691398,-0.0409241,0.0158187,-0.0487304,0.0532813,-0.109 4621,0.1088215,0.0403457,0.0395715,-0.0614755,-0.048515,0.030523,-0.07 77212,0.0052658,0.0034294,-0.0629681,0.0392755,-0.0872836,-0.0210785,0 .066082,-0.0057547,0.0778415,-0.1335409,0.0312075,0.052276,0.0741822,0 .0343621,-0.0604575,-0.0593702,0.0808213,-0.0516638,0.0555612,0.013805 4,-0.0593095,0.0319821,-0.0990148,-0.0832802,-0.0309688,0.0435735,-0.0 389647,0.1162781,0.0126715,0.0251802,0.0574032,0.0706153,-0.0455804,-0 .0822988,0.0707619,-0.0620379,0.0718531|Polar=76.1126559,-4.9008809,62 .8513411,-7.815917,-2.841623,47.8912077|PG=C01 [X(C6H10)]|NImag=0||0.4 0658726,-0.26998502,0.61859618,-0.06200089,-0.19939138,0.56779678,-0.1 8084946,0.20246138,-0.05503657,0.42050233,0.20141429,-0.39213116,0.142 98091,-0.31193973,0.61050957,-0.05392869,0.14116875,-0.15752304,-0.117 41989,-0.17923206,0.58487092,-0.13604922,0.04557852,0.05087824,-0.0090 1426,0.01538864,0.00812041,0.43749921,0.04700189,-0.11531544,-0.029689 39,0.02336495,-0.01468316,-0.01272563,0.02232329,0.56012793,0.05414865 ,-0.03194410,-0.12867595,-0.00549988,0.00376703,0.01106470,-0.03378444 ,-0.03451924,0.55804839,-0.02795808,0.00957423,-0.00676456,-0.00014561 ,-0.00251493,0.00147163,-0.13865181,-0.00174283,-0.03805720,0.47630813 ,0.01877413,-0.00247044,0.00962709,0.00105570,-0.00086740,-0.00193336, 0.00973386,-0.07476306,0.00255980,-0.03300041,0.53340692,0.01182674,0. 00367241,0.01270486,0.00179508,-0.00242029,-0.00232404,-0.03205757,-0. 00175572,-0.09948690,-0.06773820,0.01411659,0.54331231,0.00005943,-0.0 0216280,-0.00054330,0.00029975,0.00021169,-0.00006188,-0.02027913,-0.0 2920284,-0.00262347,-0.10571896,-0.04789360,0.00307479,0.74948804,-0.0 0073326,0.00156745,0.00078684,0.00026248,-0.00117861,-0.00047993,-0.01 018435,0.00371290,-0.00375984,-0.04206884,-0.19692716,-0.01318277,0.06 436275,0.54873643,0.00048442,0.00053433,-0.00009562,-0.00041086,-0.000 56628,0.00014845,-0.00662107,-0.01355495,-0.00063662,0.00490566,-0.010 88665,-0.07900587,-0.26191614,0.08659355,0.30271852,-0.00005427,-0.000 03957,-0.00031903,-0.00016264,-0.00005588,0.00004199,0.00211958,-0.000 31138,0.00140085,-0.01431041,-0.01034271,0.00689991,-0.47690960,-0.089 41554,0.17822858,0.73218824,0.00086731,-0.00076231,-0.00033886,-0.0000 6480,0.00086354,0.00027601,0.00026344,-0.00417103,0.00151134,-0.031306 11,-0.00598516,0.01115821,-0.09119954,-0.12772962,0.01901793,0.1056942 3,0.61916092,0.00010306,-0.00028683,0.00005783,0.00010090,0.00024649,- 0.00004523,-0.00196855,-0.00061353,-0.00054966,0.00131737,0.00171615,0 .00611951,0.17782071,0.01830597,-0.12714266,-0.26860095,0.10376400,0.2 6324228,-0.06213574,-0.01360623,0.05952552,0.00743310,0.00746403,-0.01 447678,-0.00295572,-0.00774554,0.01981509,0.00177486,-0.00095675,0.001 01213,-0.00009582,0.00017878,-0.00008940,0.00001715,-0.00007516,-0.000 08122,0.05582061,-0.01218708,-0.08245091,0.08462556,-0.00513841,-0.006 50623,0.02726682,0.00467237,0.00738427,-0.01533778,-0.00032903,0.00039 465,-0.00030852,-0.00007081,0.00004073,0.00008096,0.00001018,-0.000039 57,-0.00001209,0.00731282,0.08277782,0.05729998,0.08731703,-0.27638591 ,0.00432084,0.00368000,-0.00773325,0.00254025,0.00710070,-0.01367108,- 0.00043697,0.00007976,0.00015071,0.00010831,-0.00020460,0.00012114,-0. 00000506,0.00001758,0.00006214,-0.06615601,-0.09758895,0.29416481,-0.0 0726072,0.00562686,0.01001378,-0.17778702,0.10063881,0.11513710,0.0075 8396,0.00693646,0.00187906,0.00081249,-0.00093216,-0.00068616,-0.00012 292,-0.00002131,-0.00011675,0.00002575,-0.00003807,-0.00004493,-0.0034 0376,-0.00356747,-0.00269425,0.18297674,0.01903207,-0.00949176,-0.0165 5654,0.09868521,-0.11025617,-0.06669445,0.00585683,0.00300013,0.006150 47,0.00089351,-0.00163213,-0.00149225,-0.00010095,-0.00033533,-0.00007 196,0.00005715,0.00011764,-0.00000493,-0.00371176,-0.00182316,-0.00189 974,-0.11229394,0.11244017,-0.00946256,0.00715720,0.00945553,0.1175284 4,-0.06963107,-0.14516179,0.00330240,0.00452320,0.00136499,0.00028995, -0.00069908,-0.00022343,-0.00002458,-0.00005990,-0.00007526,0.00000242 ,-0.00001451,0.00003899,-0.00246365,-0.00219380,-0.00000725,-0.1255667 6,0.07336677,0.14424058,0.00724280,0.00659925,-0.01401050,-0.05746152, -0.01068128,0.05773009,-0.00355821,-0.00364789,-0.00370486,-0.00030338 ,0.00076996,0.00032076,0.00002281,0.00017172,0.00016727,-0.00001443,-0 .00010360,0.00002525,0.00519130,0.00730655,0.00213193,-0.00107740,-0.0 0814874,0.01748122,0.04938043,-0.00496132,-0.00607994,0.02570186,-0.00 933091,-0.08815794,0.09650413,-0.00511569,-0.00168607,-0.00048841,-0.0 0006011,0.00061974,0.00021634,-0.00001484,0.00015918,0.00008495,-0.000 00064,-0.00004833,-0.00003526,0.00730275,0.00050997,0.00389394,0.00257 039,0.00736812,-0.01307329,0.00868214,0.08769850,0.00350130,0.00423338 ,-0.00807427,0.05552435,0.09924910,-0.28431039,-0.00169165,-0.00333918 ,-0.00029257,-0.00017671,0.00042486,0.00038426,0.00004344,0.00021342,0 .00013529,-0.00002202,-0.00010865,0.00005114,0.00201563,0.00397849,0.0 0247306,0.00142808,0.00665544,-0.01081737,-0.06029378,-0.11122970,0.29 994596,-0.00401313,-0.00971307,0.02269762,0.00053696,-0.00140657,0.000 04422,-0.05176725,-0.01164860,0.02744377,0.00169841,0.01113108,-0.0285 6642,0.00240992,0.00133813,-0.00017415,-0.00022144,-0.00011239,0.00067 394,-0.00207151,0.00328267,0.00244208,0.00012892,-0.00015693,-0.000318 77,0.00007593,0.00064152,-0.00069518,0.05946664,0.00256817,0.00696957, -0.01740398,-0.00040414,0.00085667,-0.00126984,-0.01221715,-0.09226503 ,0.09318909,-0.00034829,-0.00028306,0.00014895,0.00015089,0.00026585,- 0.00109873,0.00007386,0.00031974,0.00006969,0.00304803,-0.00089465,-0. 00192554,-0.00026182,0.00013770,0.00004374,-0.00012564,0.00001684,0.00 051223,0.01014985,0.09548915,0.00318379,0.00701274,-0.01721649,-0.0015 4564,0.00086651,0.00119737,0.02846305,0.09082543,-0.26416155,0.0000863 0,0.00530395,-0.01393843,0.00139116,0.00074589,0.00056844,-0.00034649, -0.00048402,0.00049076,0.00229756,-0.00164140,-0.00048092,-0.00024776, -0.00013506,0.00042165,0.00041607,-0.00093493,0.00066479,-0.03018703,- 0.10062833,0.28796025,0.00660682,0.02619949,0.00227782,-0.00176964,0.0 0068304,0.00210854,-0.06777097,-0.07444271,-0.00588707,-0.01337788,-0. 02961276,-0.00457284,-0.00526770,0.00294510,-0.00311073,-0.00018391,-0 .00138199,-0.00034807,0.00052495,-0.00102893,-0.00033746,-0.00194324,- 0.00071588,-0.00091088,0.00068755,0.00058403,0.00035887,-0.00154769,-0 .00308279,-0.00016103,0.08184414,-0.00117411,-0.01885990,-0.00119843,0 .00104472,0.00045329,-0.00291750,-0.07767840,-0.27057699,-0.02346630,0 .00103884,0.00114623,0.00081183,-0.00045740,0.00101583,0.00010907,0.00 016141,0.00010841,-0.00037699,0.00051688,0.00079725,-0.00025492,0.0014 0888,0.00037118,0.00062955,-0.00078813,-0.00042076,-0.00046932,-0.0035 7233,-0.01134144,-0.00098823,0.07986286,0.29610346,-0.00489022,-0.0177 0205,-0.00094278,0.00121209,-0.00030768,-0.00128738,-0.00633508,-0.024 75781,-0.05483559,-0.00763223,-0.01554973,-0.00276272,-0.00251351,0.00 147214,-0.00069516,-0.00019534,-0.00081793,0.00014966,-0.00025297,0.00 065848,0.00048732,0.00071160,0.00018453,0.00066922,0.00000652,-0.00017 005,0.00013328,0.00943486,0.02867078,0.00448627,0.00891533,0.02823718, 0.05339989,-0.00385710,-0.00024614,-0.00546005,-0.00082247,0.00050305, 0.00112114,-0.01937695,0.01707076,0.01504179,-0.13888378,0.09846075,0. 07574485,0.00895774,-0.01027745,-0.00773672,0.00091193,-0.00107423,-0. 00103803,0.00022904,-0.00018841,0.00010936,0.00027342,0.00071451,0.000 13867,-0.00019947,-0.00015547,-0.00017156,0.00108779,0.00013263,-0.000 22616,0.00092348,-0.00041510,0.00072301,0.15398175,-0.00025604,0.00079 712,0.00034040,-0.00004750,0.00035538,-0.00005112,-0.00035182,-0.00053 586,0.00009788,0.09674490,-0.15517430,-0.07929826,0.01831890,-0.022576 94,-0.01627209,0.00177164,0.00157973,-0.00007771,0.00010589,-0.0001064 3,-0.00012914,-0.00006737,-0.00000241,-0.00003414,0.00001373,0.0000192 3,-0.00002241,0.00011582,-0.00022812,0.00006103,-0.00014782,0.00081578 ,0.00036532,-0.10422506,0.17014856,-0.00193401,-0.00055845,-0.00184255 ,-0.00039512,0.00050702,0.00067658,-0.01198118,0.01034240,0.00791658,0 .07585405,-0.08010340,-0.11202172,0.00112652,-0.00092737,-0.00110575,- 0.00044001,0.00102321,-0.00001752,-0.00036844,0.00004872,0.00029349,0. 00012448,0.00037503,0.00007123,-0.00014509,-0.00015487,-0.00009991,0.0 0076190,0.00020893,0.00058169,0.00092164,0.00017254,0.00069649,-0.0808 7294,0.08914969,0.11741705,0.00205666,0.00008927,-0.00111205,-0.000155 84,0.00010294,0.00010674,0.00116896,0.01187416,-0.03028654,-0.04944394 ,-0.01002086,0.03511703,-0.00531694,-0.00746935,0.01499577,0.00041348, -0.00218049,-0.00079121,-0.00031432,-0.00006140,0.00069018,-0.00007419 ,-0.00004328,0.00006071,-0.00003881,-0.00017393,0.00012841,-0.00553810 ,0.00018621,-0.00289936,0.00132771,-0.00019911,0.00078171,-0.00267760, -0.00754410,0.01798665,0.05878730,-0.00047183,-0.00006175,0.00076602,0 .00008852,0.00000007,-0.00018413,0.00106156,-0.00018777,0.00155324,-0. 01020881,-0.08232813,0.08217871,-0.00829108,-0.01181401,0.02924968,0.0 0019396,-0.00328284,-0.00122600,0.00034222,-0.00000556,-0.00020195,-0. 00000091,-0.00000777,-0.00001602,-0.00000193,0.00007157,-0.00005188,0. 00001371,0.00096842,0.00013027,0.00042072,0.00025919,-0.00032979,0.002 19988,0.00829521,-0.01995264,0.01556027,0.08700487,0.00147187,-0.00085 690,0.00049712,-0.00026965,0.00018348,0.00042635,0.00012199,0.00631548 ,-0.01656811,0.03344075,0.07879836,-0.25844931,0.00160182,0.00011285,0 .00422919,-0.00098546,0.00031423,0.00055980,-0.00084484,0.00040022,0.0 0063936,-0.00001873,0.00008404,0.00004113,0.00004234,-0.00024344,-0.00 001863,-0.00332766,-0.00046423,-0.00024337,0.00022839,-0.00048291,0.00 031664,0.00222160,0.00520506,-0.01454545,-0.03370762,-0.09024495,0.283 15068,-0.00037985,-0.00045419,-0.00006413,-0.00054583,0.00034738,-0.00 001004,0.00079374,0.00074476,-0.00001150,0.00902869,-0.01046877,-0.006 36240,-0.12602430,0.09775888,0.06948907,-0.01283025,0.02247372,0.01552 084,-0.00007900,-0.00003003,0.00001988,-0.00012216,-0.00006940,-0.0000 4899,0.00004688,0.00001311,0.00006096,-0.00012775,0.00000645,-0.000100 30,0.00017039,0.00022258,0.00019734,-0.00087567,-0.00316967,-0.0000263 6,0.00035267,0.00046957,0.00032720,0.13292028,0.00022126,-0.00022402,- 0.00007978,0.00001655,0.00075326,0.00023338,0.00083581,0.00033779,0.00 033526,0.01545994,-0.01825419,-0.01398946,0.10040813,-0.19948407,-0.09 426760,-0.00560369,0.00785411,0.00329766,-0.00017168,-0.00008635,0.000 09241,0.00000389,0.00008485,-0.00000830,-0.00004065,-0.00005780,-0.000 02986,-0.00014279,0.00002338,-0.00016176,-0.00014948,0.00015360,0.0000 9364,-0.00309088,-0.00441228,-0.00011746,0.00011292,0.00079257,0.00069 614,-0.10587600,0.21029976,0.00034844,-0.00043825,0.00015005,0.0000725 3,0.00061943,0.00000132,0.00062164,0.00024098,0.00038139,0.00118677,-0 .00068479,0.00182863,0.06948166,-0.09220242,-0.10161857,0.00758264,-0. 01033981,-0.00100200,0.00003494,0.00002596,-0.00007013,0.00005264,0.00 003500,-0.00001166,-0.00013170,-0.00006653,-0.00013788,-0.00014123,-0. 00005649,-0.00021887,-0.00001263,0.00012706,-0.00001997,0.00029466,-0. 00029263,0.00168670,-0.00054645,-0.00090676,0.00024646,-0.08162698,0.1 0359545,0.09552832,0.00006752,-0.00005369,-0.00006214,-0.00002768,0.00 002980,0.00005829,0.00038966,-0.00000464,0.00007417,-0.00070895,0.0000 1656,0.00711530,-0.00855609,-0.02900033,-0.00338421,-0.09655304,-0.101 43522,-0.00021129,0.00002145,0.00000310,-0.00001445,-0.00003045,0.0000 1140,-0.00000596,-0.00000587,0.00000154,-0.00001871,-0.00007256,0.0001 2147,-0.00010672,-0.00004331,0.00004660,-0.00009115,0.00012856,0.00001 377,-0.00019478,-0.00113246,-0.00162654,-0.00006280,-0.00036222,0.0010 4408,-0.00327775,0.09830009,-0.00001226,-0.00006975,-0.00019812,-0.000 06082,0.00003343,0.00006717,-0.00030424,-0.00076987,0.00044511,-0.0018 2896,0.00237371,-0.00267441,-0.00023567,-0.00259563,-0.00147202,-0.105 00129,-0.29444875,-0.02812977,-0.00000986,0.00000814,0.00002529,-0.000 00308,0.00003852,0.00000512,-0.00000469,-0.00000892,-0.00001639,0.0000 3276,-0.00002546,0.00001325,-0.00028059,-0.00000954,-0.00010850,0.0001 3676,0.00054722,0.00012019,0.00009103,0.00043769,0.00013178,0.00075166 ,0.00068574,0.00219668,0.11555697,0.30814615,-0.00021539,0.00016222,0. 00016442,0.00003635,-0.00013542,-0.00003292,0.00087802,0.00234069,-0.0 0033823,0.00628614,-0.00411190,0.00989665,0.00575938,0.01250306,0.0036 4377,-0.00150477,-0.02986337,-0.04157984,0.00004952,0.00000193,-0.0000 4755,0.00000233,-0.00002782,-0.00000700,0.00000486,0.00001832,0.000007 24,-0.00006571,0.00007463,-0.00010035,0.00079744,0.00005410,0.00028852 ,-0.00018944,0.00033885,0.00002800,-0.00147524,-0.00158041,-0.00020056 ,-0.00330203,0.00201231,-0.00560669,-0.00115217,0.03022507,0.03293264, -0.00006293,0.00013170,-0.00001976,-0.00003018,-0.00018528,-0.00004284 ,-0.00013159,-0.00056986,0.00005158,-0.00011978,0.00328598,-0.00292299 ,-0.01294621,0.02215259,0.01528927,-0.13443614,0.09967289,0.07752218,0 .00004342,0.00001387,-0.00001861,0.00002057,-0.00000981,-0.00000165,0. 00001141,0.00001744,0.00000856,-0.00004514,0.00000226,-0.00001744,-0.0 0018068,-0.00001819,-0.00007195,0.00019933,-0.00127528,-0.00041732,0.0 0058541,0.00025067,-0.00023920,-0.00196563,-0.00302739,0.00606081,0.00 858533,-0.00882773,-0.00590928,0.14047281,-0.00009821,-0.00001295,0.00 002779,0.00000678,-0.00004452,-0.00002822,0.00013730,0.00039128,-0.000 09354,-0.00030310,0.00074378,0.00281863,-0.00382283,0.00714301,0.00251 980,0.10280827,-0.19353649,-0.09663686,0.00000558,0.00000002,-0.000001 84,0.00000085,-0.00000958,0.00000451,-0.00000081,-0.00000339,0.0000004 5,0.00004714,-0.00000957,0.00001465,0.00014771,-0.00001561,0.00006147, 0.00045440,0.00047812,-0.00013353,-0.00032430,-0.00014175,0.00005080,- 0.00272004,0.00153365,-0.00185288,0.01527512,-0.01434268,-0.01201226,- 0.11161387,0.19782670,0.00006352,-0.00008011,-0.00006999,-0.00001295,0 .00019283,0.00003235,-0.00048646,-0.00073343,0.00044021,-0.00403275,0. 00134234,-0.00618453,0.00727509,-0.00991690,-0.00118928,0.07826275,-0. 09511537,-0.10043521,-0.00001706,-0.00000460,0.00000405,0.00002628,0.0 0003149,0.00000044,-0.00004036,-0.00002305,-0.00004401,-0.00002225,-0. 00007091,-0.00001128,-0.00026733,0.00001327,-0.00008370,0.00029979,0.0 0061928,0.00026509,0.00095128,0.00081661,-0.00008131,0.00593745,-0.001 70204,0.00886290,0.00133436,-0.00063044,0.00095191,-0.08927136,0.10526 101,0.09754236||0.00000244,0.00000821,-0.00000321,-0.00000058,-0.00000 418,0.00000983,0.00000281,0.00000242,0.00000812,-0.00000433,0.00000243 ,0.00000061,0.00000317,0.00000123,-0.00001049,-0.00000583,-0.00000033, 0.00000210,0.00000259,-0.00000075,0.00000494,-0.00000016,0.00000102,0. 00000024,-0.00000059,-0.00000050,-0.00000044,0.00000016,0.00000058,0.0 0000027,-0.00000124,-0.00000274,-0.00000062,-0.00000204,-0.00000263,-0 .00000254,0.00000206,-0.00000217,0.00000193,-0.00000130,0.00000131,-0. 00000328,0.00000266,-0.00000176,-0.00000362,0.00000020,-0.00000214,-0. 00000384|||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 8 minutes 41.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 14:12:53 2011.