Entering Link 1 = C:\G09W\l1.exe PID= 2044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_IR C_6-31GD_HPC_OPTMIN2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.54462 -0.07744 0.26239 H 1.63914 -0.13636 1.34899 C 0.73109 1.07636 -0.25678 H 1.19913 2.02232 0.05358 H 0.73541 1.06965 -1.3549 C 2.13069 -1.0103 -0.48863 H 2.70467 -1.82236 -0.05012 H 2.05932 -0.99815 -1.57503 C -1.54462 -0.07742 -0.26239 H -1.63914 -0.13635 -1.34899 C -0.73108 1.07637 0.25678 H -1.1991 2.02234 -0.05359 H -0.7354 1.06966 1.3549 C -2.1307 -1.01028 0.48863 H -2.70469 -1.82233 0.05012 H -2.05933 -0.99812 1.57503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 estimate D2E/DX2 ! ! R2 R(1,3) 1.5042 estimate D2E/DX2 ! ! R3 R(1,6) 1.3333 estimate D2E/DX2 ! ! R4 R(3,4) 1.1001 estimate D2E/DX2 ! ! R5 R(3,5) 1.0981 estimate D2E/DX2 ! ! R6 R(3,11) 1.5497 estimate D2E/DX2 ! ! R7 R(6,7) 1.0868 estimate D2E/DX2 ! ! R8 R(6,8) 1.0888 estimate D2E/DX2 ! ! R9 R(9,10) 1.0923 estimate D2E/DX2 ! ! R10 R(9,11) 1.5042 estimate D2E/DX2 ! ! R11 R(9,14) 1.3333 estimate D2E/DX2 ! ! R12 R(11,12) 1.1001 estimate D2E/DX2 ! ! R13 R(11,13) 1.0981 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5646 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.983 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.45 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3964 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.7745 estimate D2E/DX2 ! ! A6 A(1,3,11) 113.3223 estimate D2E/DX2 ! ! A7 A(4,3,5) 106.6008 estimate D2E/DX2 ! ! A8 A(4,3,11) 107.9334 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.5781 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8467 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.6954 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.4579 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.5646 estimate D2E/DX2 ! ! A14 A(10,9,14) 118.983 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.4499 estimate D2E/DX2 ! ! A16 A(3,11,9) 113.3223 estimate D2E/DX2 ! ! A17 A(3,11,12) 107.9334 estimate D2E/DX2 ! ! A18 A(3,11,13) 109.5782 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3965 estimate D2E/DX2 ! ! A20 A(9,11,13) 109.7746 estimate D2E/DX2 ! ! A21 A(12,11,13) 106.6007 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8467 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.6955 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.4578 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 60.8558 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.5005 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -59.6269 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -119.7174 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -3.0728 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 119.7998 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.434 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.5817 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -179.8428 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.1729 estimate D2E/DX2 ! ! D11 D(1,3,11,9) -66.7058 estimate D2E/DX2 ! ! D12 D(1,3,11,12) 171.9855 estimate D2E/DX2 ! ! D13 D(1,3,11,13) 56.2754 estimate D2E/DX2 ! ! D14 D(4,3,11,9) 171.9856 estimate D2E/DX2 ! ! D15 D(4,3,11,12) 50.6768 estimate D2E/DX2 ! ! D16 D(4,3,11,13) -65.0333 estimate D2E/DX2 ! ! D17 D(5,3,11,9) 56.2753 estimate D2E/DX2 ! ! D18 D(5,3,11,12) -65.0334 estimate D2E/DX2 ! ! D19 D(5,3,11,13) 179.2565 estimate D2E/DX2 ! ! D20 D(10,9,11,3) -59.6269 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 60.8558 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 177.5004 estimate D2E/DX2 ! ! D23 D(14,9,11,3) 119.7999 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -119.7173 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -3.0728 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -0.4339 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 179.5817 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -179.8428 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 0.1728 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 1.544615 -0.077438 0.262386 2 1 0 1.639138 -0.136364 1.348993 3 6 0 0.731089 1.076363 -0.256783 4 1 0 1.199127 2.022322 0.053584 5 1 0 0.735409 1.069649 -1.354899 6 6 0 2.130686 -1.010300 -0.488629 7 1 0 2.704672 -1.822364 -0.050115 8 1 0 2.059324 -0.998148 -1.575030 9 6 0 -1.544615 -0.077421 -0.262386 10 1 0 -1.639139 -0.136347 -1.348993 11 6 0 -0.731077 1.076371 0.256782 12 1 0 -1.199104 2.022335 -0.053585 13 1 0 -0.735398 1.069659 1.354898 14 6 0 -2.130697 -1.010275 0.488630 15 1 0 -2.704692 -1.822334 0.050117 16 1 0 -2.059335 -0.998124 1.575030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092301 0.000000 3 C 1.504200 2.207663 0.000000 4 H 2.138212 2.555703 1.100103 0.000000 5 H 2.141549 3.095517 1.098145 1.762511 0.000000 6 C 1.333317 2.093380 2.523249 3.218477 2.650172 7 H 2.118527 2.436280 3.512885 4.130258 3.734193 8 H 2.118662 3.077197 2.793847 3.537734 2.465156 9 C 3.133485 3.568795 2.551485 3.469420 2.776304 10 H 3.568796 4.245731 2.877772 3.831818 2.663257 11 C 2.551486 2.877772 1.549735 2.159120 2.179023 12 H 3.469420 3.831817 2.159120 2.400624 2.518605 13 H 2.776306 2.663259 2.179024 2.518605 3.083224 14 C 3.798590 3.964291 3.619326 4.524780 3.992399 15 H 4.598514 4.837193 4.505688 5.479160 4.708708 16 H 3.944509 3.804264 3.930076 4.696325 4.546511 6 7 8 9 10 6 C 0.000000 7 H 1.086831 0.000000 8 H 1.088810 1.849641 0.000000 9 C 3.798590 4.598513 3.944509 0.000000 10 H 3.964291 4.837193 3.804264 1.092301 0.000000 11 C 3.619326 4.505688 3.930077 1.504199 2.207663 12 H 4.524781 5.479160 4.696325 2.138212 2.555704 13 H 3.992400 4.708709 4.546512 2.141549 3.095517 14 C 4.372004 4.932599 4.670665 1.333317 2.093379 15 H 4.932598 5.410293 5.100611 2.118527 2.436281 16 H 4.670665 5.100611 5.185193 2.118662 3.077196 11 12 13 14 15 11 C 0.000000 12 H 1.100102 0.000000 13 H 1.098145 1.762509 0.000000 14 C 2.523248 3.218476 2.650171 0.000000 15 H 3.512884 4.130258 3.734193 1.086832 0.000000 16 H 2.793846 3.537733 2.465156 1.088809 1.849640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.497199 -0.080344 -0.461604 2 1 0 -1.449192 -0.139270 -1.551258 3 6 0 -0.758329 1.073452 0.159236 4 1 0 -1.181883 2.019414 -0.209524 5 1 0 -0.905836 1.066739 1.247409 6 6 0 -2.176222 -1.013202 0.206556 7 1 0 -2.688115 -1.825263 -0.303076 8 1 0 -2.247165 -1.001050 1.292984 9 6 0 1.497198 -0.080345 0.461604 10 1 0 1.449192 -0.139271 1.551258 11 6 0 0.758330 1.073452 -0.159236 12 1 0 1.181884 2.019413 0.209524 13 1 0 0.905838 1.066739 -1.247408 14 6 0 2.176221 -1.013202 -0.206556 15 1 0 2.688115 -1.825264 0.303075 16 1 0 2.247165 -1.001051 -1.292983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6090087 2.1682135 1.7642559 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.1412972245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. DSYEVD returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 304812 trying DSYEV. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610613067 A.U. after 12 cycles Convg = 0.7404D-08 -V/T = 2.0103 ********************************************************************** 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 -- -10.18782 -10.18763 -10.18428 -10.18427 -10.17328 Alpha occ. eigenvalues -- -10.17328 -0.80798 -0.76297 -0.70922 -0.62967 Alpha occ. eigenvalues -- -0.55233 -0.54869 -0.46695 -0.45437 -0.42929 Alpha occ. eigenvalues -- -0.42619 -0.39518 -0.36440 -0.35717 -0.33342 Alpha occ. eigenvalues -- -0.33005 -0.25116 -0.24788 Alpha virt. eigenvalues -- 0.02445 0.02718 0.11316 0.11343 0.12987 Alpha virt. eigenvalues -- 0.14464 0.15314 0.17634 0.17838 0.18889 Alpha virt. eigenvalues -- 0.19606 0.19868 0.23777 0.29376 0.31374 Alpha virt. eigenvalues -- 0.36727 0.38777 0.48981 0.49219 0.51600 Alpha virt. eigenvalues -- 0.53612 0.53816 0.58365 0.62470 0.63393 Alpha virt. eigenvalues -- 0.65207 0.66239 0.67420 0.68031 0.71059 Alpha virt. eigenvalues -- 0.75317 0.77456 0.80939 0.85357 0.85820 Alpha virt. eigenvalues -- 0.85890 0.87970 0.89685 0.91216 0.92593 Alpha virt. eigenvalues -- 0.93774 0.95467 0.98198 0.98690 1.11078 Alpha virt. eigenvalues -- 1.11791 1.16387 1.23145 1.34387 1.34835 Alpha virt. eigenvalues -- 1.40112 1.48865 1.49334 1.60358 1.62025 Alpha virt. eigenvalues -- 1.66932 1.71260 1.75919 1.86428 1.89111 Alpha virt. eigenvalues -- 1.89498 1.94767 1.99027 1.99151 2.01972 Alpha virt. eigenvalues -- 2.11834 2.17058 2.20272 2.21838 2.25603 Alpha virt. eigenvalues -- 2.31344 2.37556 2.43996 2.46621 2.51606 Alpha virt. eigenvalues -- 2.59790 2.61173 2.76538 2.79784 2.87465 Alpha virt. eigenvalues -- 2.89730 4.08212 4.15154 4.18753 4.36227 Alpha virt. eigenvalues -- 4.39629 4.50620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752939 0.366876 0.399356 -0.034953 -0.039532 0.687095 2 H 0.366876 0.614150 -0.058717 -0.001865 0.005462 -0.046762 3 C 0.399356 -0.058717 5.065041 0.360877 0.367916 -0.033450 4 H -0.034953 -0.001865 0.360877 0.604441 -0.034877 0.000949 5 H -0.039532 0.005462 0.367916 -0.034877 0.598305 -0.006632 6 C 0.687095 -0.046762 -0.033450 0.000949 -0.006632 5.003004 7 H -0.023957 -0.008377 0.005065 -0.000210 0.000049 0.364617 8 H -0.035066 0.006180 -0.012794 0.000156 0.007113 0.368572 9 C 0.001475 -0.000428 -0.047382 0.004974 -0.005668 0.001650 10 H -0.000428 0.000027 -0.001716 -0.000070 0.003980 0.000185 11 C -0.047382 -0.001716 0.338053 -0.036915 -0.037577 -0.001111 12 H 0.004974 -0.000070 -0.036915 -0.003513 -0.002334 -0.000090 13 H -0.005668 0.003980 -0.037577 -0.002334 0.005264 0.000176 14 C 0.001650 0.000185 -0.001111 -0.000090 0.000176 -0.000060 15 H -0.000029 0.000000 -0.000128 0.000003 0.000003 0.000018 16 H 0.000024 0.000021 0.000200 -0.000009 0.000019 0.000010 7 8 9 10 11 12 1 C -0.023957 -0.035066 0.001475 -0.000428 -0.047382 0.004974 2 H -0.008377 0.006180 -0.000428 0.000027 -0.001716 -0.000070 3 C 0.005065 -0.012794 -0.047382 -0.001716 0.338053 -0.036915 4 H -0.000210 0.000156 0.004974 -0.000070 -0.036915 -0.003513 5 H 0.000049 0.007113 -0.005668 0.003980 -0.037577 -0.002334 6 C 0.364617 0.368572 0.001650 0.000185 -0.001111 -0.000090 7 H 0.570121 -0.044149 -0.000029 0.000000 -0.000128 0.000003 8 H -0.044149 0.577253 0.000024 0.000021 0.000200 -0.000009 9 C -0.000029 0.000024 4.752938 0.366876 0.399356 -0.034953 10 H 0.000000 0.000021 0.366876 0.614150 -0.058718 -0.001865 11 C -0.000128 0.000200 0.399356 -0.058718 5.065041 0.360877 12 H 0.000003 -0.000009 -0.034953 -0.001865 0.360877 0.604441 13 H 0.000003 0.000019 -0.039532 0.005462 0.367916 -0.034877 14 C 0.000018 0.000010 0.687095 -0.046762 -0.033450 0.000949 15 H 0.000000 0.000000 -0.023957 -0.008377 0.005065 -0.000210 16 H 0.000000 0.000000 -0.035066 0.006180 -0.012794 0.000156 13 14 15 16 1 C -0.005668 0.001650 -0.000029 0.000024 2 H 0.003980 0.000185 0.000000 0.000021 3 C -0.037577 -0.001111 -0.000128 0.000200 4 H -0.002334 -0.000090 0.000003 -0.000009 5 H 0.005264 0.000176 0.000003 0.000019 6 C 0.000176 -0.000060 0.000018 0.000010 7 H 0.000003 0.000018 0.000000 0.000000 8 H 0.000019 0.000010 0.000000 0.000000 9 C -0.039532 0.687095 -0.023957 -0.035066 10 H 0.005462 -0.046762 -0.008377 0.006180 11 C 0.367916 -0.033450 0.005065 -0.012794 12 H -0.034877 0.000949 -0.000210 0.000156 13 H 0.598305 -0.006632 0.000049 0.007113 14 C -0.006632 5.003004 0.364617 0.368572 15 H 0.000049 0.364617 0.570121 -0.044149 16 H 0.007113 0.368572 -0.044149 0.577253 Mulliken atomic charges: 1 1 C -0.027375 2 H 0.121054 3 C -0.306717 4 H 0.143434 5 H 0.138332 6 C -0.338170 7 H 0.136975 8 H 0.132468 9 C -0.027375 10 H 0.121054 11 C -0.306717 12 H 0.143434 13 H 0.138332 14 C -0.338170 15 H 0.136974 16 H 0.132468 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093678 3 C -0.024951 6 C -0.068728 9 C 0.093679 11 C -0.024951 14 C -0.068728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 742.0600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4277 Z= 0.0000 Tot= 0.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6064 YY= -37.4412 ZZ= -35.8117 XY= 0.0000 XZ= -0.0366 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6533 YY= 0.5119 ZZ= 2.1414 XY= 0.0000 XZ= -0.0366 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.4288 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.5584 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6976 YYZ= 0.0000 XYZ= -0.1862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.6595 YYYY= -256.0037 ZZZZ= -100.2151 XXXY= 0.0000 XXXZ= -1.1310 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.3980 ZZZY= 0.0000 XXYY= -138.6887 XXZZ= -121.1253 YYZZ= -61.1127 XXYZ= 0.0000 YYXZ= 3.3980 ZZXY= 0.0000 N-N= 2.171412972245D+02 E-N=-9.763192517515D+02 KE= 2.322159754054D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185122 -0.000313421 -0.000114151 2 1 -0.000033864 -0.000045073 -0.000246465 3 6 0.000012143 -0.000048731 -0.000033008 4 1 -0.000000818 -0.000004608 -0.000014260 5 1 -0.000012267 -0.000006153 0.000058791 6 6 0.000081460 0.000335540 -0.000038579 7 1 0.000009225 0.000018040 -0.000007516 8 1 0.000024947 0.000064392 0.000276078 9 6 -0.000185371 -0.000313473 0.000113935 10 1 0.000033902 -0.000045079 0.000246523 11 6 -0.000011816 -0.000048456 0.000033274 12 1 0.000000665 -0.000004434 0.000014054 13 1 0.000012368 -0.000006287 -0.000058764 14 6 -0.000081805 0.000334821 0.000037902 15 1 -0.000009029 0.000018388 0.000007583 16 1 -0.000024864 0.000064535 -0.000275398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335540 RMS 0.000132088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000849990 RMS 0.000217033 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00710 0.00710 0.01648 0.01648 Eigenvalues --- 0.02971 0.02971 0.02971 0.02971 0.03979 Eigenvalues --- 0.03979 0.05396 0.05396 0.09456 0.09456 Eigenvalues --- 0.12918 0.12918 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27674 0.31941 0.31941 Eigenvalues --- 0.33671 0.33671 0.33888 0.33888 0.34548 Eigenvalues --- 0.34548 0.34951 0.34951 0.35181 0.35181 Eigenvalues --- 0.58729 0.58729 RFO step: Lambda=-5.14945401D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02476017 RMS(Int)= 0.00014701 Iteration 2 RMS(Cart)= 0.00024005 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06415 -0.00024 0.00000 -0.00070 -0.00070 2.06345 R2 2.84253 0.00006 0.00000 0.00019 0.00019 2.84271 R3 2.51960 -0.00038 0.00000 -0.00064 -0.00064 2.51896 R4 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07887 R5 2.07519 -0.00006 0.00000 -0.00018 -0.00018 2.07502 R6 2.92857 0.00029 0.00000 0.00104 0.00104 2.92961 R7 2.05381 -0.00001 0.00000 -0.00003 -0.00003 2.05379 R8 2.05755 -0.00028 0.00000 -0.00080 -0.00080 2.05675 R9 2.06415 -0.00024 0.00000 -0.00070 -0.00070 2.06345 R10 2.84252 0.00006 0.00000 0.00019 0.00019 2.84271 R11 2.51960 -0.00038 0.00000 -0.00064 -0.00064 2.51896 R12 2.07889 -0.00001 0.00000 -0.00002 -0.00002 2.07887 R13 2.07519 -0.00006 0.00000 -0.00018 -0.00018 2.07502 R14 2.05381 -0.00001 0.00000 -0.00003 -0.00003 2.05379 R15 2.05755 -0.00028 0.00000 -0.00080 -0.00080 2.05675 A1 2.01698 0.00004 0.00000 0.00027 0.00027 2.01725 A2 2.07665 -0.00004 0.00000 -0.00022 -0.00023 2.07642 A3 2.18951 0.00000 0.00000 0.00001 0.00000 2.18952 A4 1.90933 -0.00023 0.00000 -0.00169 -0.00168 1.90765 A5 1.91593 -0.00028 0.00000 -0.00016 -0.00016 1.91576 A6 1.97785 0.00085 0.00000 0.00424 0.00424 1.98209 A7 1.86053 0.00011 0.00000 -0.00078 -0.00078 1.85975 A8 1.88379 -0.00037 0.00000 -0.00274 -0.00274 1.88105 A9 1.91250 -0.00012 0.00000 0.00078 0.00077 1.91327 A10 2.12663 0.00003 0.00000 0.00020 0.00020 2.12683 A11 2.12399 -0.00007 0.00000 -0.00043 -0.00043 2.12356 A12 2.03257 0.00004 0.00000 0.00023 0.00023 2.03280 A13 2.01698 0.00004 0.00000 0.00027 0.00027 2.01725 A14 2.07665 -0.00004 0.00000 -0.00022 -0.00023 2.07642 A15 2.18951 0.00000 0.00000 0.00001 0.00000 2.18952 A16 1.97785 0.00085 0.00000 0.00424 0.00424 1.98209 A17 1.88379 -0.00037 0.00000 -0.00274 -0.00274 1.88105 A18 1.91250 -0.00012 0.00000 0.00077 0.00077 1.91327 A19 1.90933 -0.00023 0.00000 -0.00169 -0.00168 1.90765 A20 1.91593 -0.00028 0.00000 -0.00016 -0.00016 1.91576 A21 1.86053 0.00011 0.00000 -0.00078 -0.00078 1.85975 A22 2.12663 0.00003 0.00000 0.00020 0.00020 2.12683 A23 2.12399 -0.00007 0.00000 -0.00043 -0.00043 2.12356 A24 2.03257 0.00004 0.00000 0.00023 0.00023 2.03280 D1 1.06213 0.00011 0.00000 0.01568 0.01568 1.07782 D2 3.09797 -0.00005 0.00000 0.01367 0.01367 3.11164 D3 -1.04069 0.00018 0.00000 0.01756 0.01756 -1.02313 D4 -2.08946 0.00023 0.00000 0.02286 0.02286 -2.06660 D5 -0.05363 0.00007 0.00000 0.02085 0.02085 -0.03278 D6 2.09090 0.00030 0.00000 0.02474 0.02474 2.11564 D7 -0.00757 0.00005 0.00000 0.00318 0.00318 -0.00440 D8 3.13429 0.00010 0.00000 0.00504 0.00503 3.13933 D9 -3.13885 -0.00008 0.00000 -0.00423 -0.00423 3.14011 D10 0.00302 -0.00002 0.00000 -0.00237 -0.00237 0.00065 D11 -1.16424 -0.00008 0.00000 0.00120 0.00120 -1.16304 D12 3.00171 -0.00008 0.00000 0.00254 0.00253 3.00425 D13 0.98219 0.00005 0.00000 0.00456 0.00456 0.98675 D14 3.00171 -0.00008 0.00000 0.00253 0.00253 3.00425 D15 0.88448 -0.00008 0.00000 0.00387 0.00387 0.88835 D16 -1.13504 0.00006 0.00000 0.00589 0.00590 -1.12915 D17 0.98219 0.00005 0.00000 0.00456 0.00456 0.98675 D18 -1.13505 0.00006 0.00000 0.00590 0.00590 -1.12915 D19 3.12862 0.00019 0.00000 0.00792 0.00792 3.13654 D20 -1.04069 0.00018 0.00000 0.01756 0.01756 -1.02313 D21 1.06213 0.00011 0.00000 0.01568 0.01568 1.07782 D22 3.09797 -0.00005 0.00000 0.01367 0.01367 3.11164 D23 2.09090 0.00030 0.00000 0.02474 0.02474 2.11564 D24 -2.08946 0.00023 0.00000 0.02286 0.02286 -2.06660 D25 -0.05363 0.00007 0.00000 0.02085 0.02085 -0.03278 D26 -0.00757 0.00005 0.00000 0.00317 0.00317 -0.00440 D27 3.13429 0.00010 0.00000 0.00504 0.00504 3.13933 D28 -3.13885 -0.00008 0.00000 -0.00423 -0.00423 3.14011 D29 0.00302 -0.00002 0.00000 -0.00237 -0.00237 0.00065 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.081163 0.001800 NO RMS Displacement 0.024698 0.001200 NO Predicted change in Energy=-2.588650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549940 -0.085010 0.257328 2 1 0 1.633867 -0.155576 1.343737 3 6 0 0.731166 1.067201 -0.257391 4 1 0 1.197453 2.013114 0.055694 5 1 0 0.735548 1.064586 -1.355430 6 6 0 2.158608 -0.999262 -0.497985 7 1 0 2.738334 -1.809091 -0.062938 8 1 0 2.102274 -0.972242 -1.584576 9 6 0 -1.549940 -0.084993 -0.257328 10 1 0 -1.633868 -0.155559 -1.343737 11 6 0 -0.731154 1.067209 0.257390 12 1 0 -1.197430 2.013128 -0.055696 13 1 0 -0.735536 1.064596 1.355430 14 6 0 -2.158619 -0.999238 0.497985 15 1 0 -2.738354 -1.809061 0.062940 16 1 0 -2.102285 -0.972218 1.584577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091929 0.000000 3 C 1.504299 2.207637 0.000000 4 H 2.137061 2.559830 1.100090 0.000000 5 H 2.141447 3.095364 1.098051 1.761912 0.000000 6 C 1.332978 2.092629 2.523043 3.210108 2.649487 7 H 2.118326 2.435712 3.512775 4.122820 3.733592 8 H 2.117750 3.075933 2.792971 3.524421 2.463558 9 C 3.142312 3.564410 2.555581 3.471053 2.784030 10 H 3.564410 4.230911 2.875530 3.831179 2.665151 11 C 2.555581 2.875530 1.550283 2.157531 2.180003 12 H 3.471053 3.831179 2.157531 2.397472 2.515044 13 H 2.784030 2.665151 2.180003 2.515044 3.084291 14 C 3.827158 3.976180 3.632026 4.531347 4.008831 15 H 4.625970 4.846727 4.518081 5.486314 4.726269 16 H 3.985909 3.831936 3.947216 4.705099 4.565689 6 7 8 9 10 6 C 0.000000 7 H 1.086817 0.000000 8 H 1.088386 1.849397 0.000000 9 C 3.827158 4.625970 3.985908 0.000000 10 H 3.976180 4.846727 3.831936 1.091929 0.000000 11 C 3.632026 4.518081 3.947216 1.504299 2.207637 12 H 4.531347 5.486314 4.705099 2.137061 2.559830 13 H 4.008831 4.726269 4.565688 2.141447 3.095364 14 C 4.430621 4.995062 4.742678 1.332978 2.092629 15 H 4.995062 5.478134 5.181336 2.118327 2.435712 16 H 4.742679 5.181337 5.265154 2.117750 3.075934 11 12 13 14 15 11 C 0.000000 12 H 1.100090 0.000000 13 H 1.098051 1.761912 0.000000 14 C 2.523043 3.210108 2.649487 0.000000 15 H 3.512775 4.122820 3.733592 1.086817 0.000000 16 H 2.792971 3.524421 2.463558 1.088386 1.849397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.501256 -0.086678 -0.463425 2 1 0 -1.438322 -0.157244 -1.551252 3 6 0 -0.759132 1.065528 0.156727 4 1 0 -1.179075 2.011444 -0.216220 5 1 0 -0.911138 1.062915 1.244203 6 6 0 -2.205974 -1.000926 0.203173 7 1 0 -2.721934 -1.810752 -0.305883 8 1 0 -2.296275 -0.973906 1.287470 9 6 0 1.501256 -0.086678 0.463425 10 1 0 1.438322 -0.157244 1.551252 11 6 0 0.759132 1.065528 -0.156727 12 1 0 1.179074 2.011445 0.216220 13 1 0 0.911138 1.062915 -1.244203 14 6 0 2.205974 -1.000926 -0.203173 15 1 0 2.721934 -1.810752 0.305883 16 1 0 2.296276 -0.973907 -1.287470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6916600 2.1301570 1.7462538 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.8528590834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610650153 A.U. after 10 cycles Convg = 0.4612D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064101 0.000050179 0.000002078 2 1 -0.000168531 -0.000113449 0.000014842 3 6 -0.000281770 -0.000015308 0.000185566 4 1 0.000062800 0.000066795 -0.000030823 5 1 -0.000079353 -0.000049876 -0.000001094 6 6 0.000208956 0.000083035 -0.000068606 7 1 0.000026204 0.000029040 -0.000004220 8 1 -0.000069953 -0.000050428 -0.000028518 9 6 0.000064073 0.000050136 -0.000002054 10 1 0.000168536 -0.000113441 -0.000014845 11 6 0.000281795 -0.000015197 -0.000185525 12 1 -0.000062812 0.000066759 0.000030807 13 1 0.000079363 -0.000049904 0.000001074 14 6 -0.000209002 0.000082992 0.000068622 15 1 -0.000026189 0.000029056 0.000004200 16 1 0.000069983 -0.000050391 0.000028496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281795 RMS 0.000101117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000370952 RMS 0.000076121 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.71D-05 DEPred=-2.59D-05 R= 1.43D+00 SS= 1.41D+00 RLast= 7.07D-02 DXNew= 5.0454D-01 2.1225D-01 Trust test= 1.43D+00 RLast= 7.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00192 0.00344 0.00710 0.01648 0.01713 Eigenvalues --- 0.02967 0.02971 0.02971 0.03076 0.03953 Eigenvalues --- 0.04211 0.05393 0.05446 0.09493 0.09504 Eigenvalues --- 0.12928 0.12945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.21822 0.21961 Eigenvalues --- 0.22000 0.22668 0.29350 0.31941 0.32062 Eigenvalues --- 0.33671 0.33702 0.33888 0.33901 0.34548 Eigenvalues --- 0.34675 0.34951 0.35181 0.35181 0.35841 Eigenvalues --- 0.58729 0.59905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.11396454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87344 -0.87344 Iteration 1 RMS(Cart)= 0.04059687 RMS(Int)= 0.00058151 Iteration 2 RMS(Cart)= 0.00083083 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06345 0.00001 -0.00061 0.00025 -0.00036 2.06309 R2 2.84271 -0.00006 0.00016 -0.00040 -0.00024 2.84248 R3 2.51896 0.00009 -0.00056 0.00045 -0.00011 2.51886 R4 2.07887 0.00008 -0.00002 0.00043 0.00041 2.07928 R5 2.07502 0.00000 -0.00015 0.00005 -0.00011 2.07491 R6 2.92961 -0.00037 0.00090 -0.00280 -0.00189 2.92772 R7 2.05379 -0.00001 -0.00002 -0.00003 -0.00006 2.05373 R8 2.05675 0.00003 -0.00070 0.00037 -0.00033 2.05642 R9 2.06345 0.00001 -0.00061 0.00025 -0.00036 2.06309 R10 2.84271 -0.00006 0.00016 -0.00040 -0.00024 2.84248 R11 2.51896 0.00009 -0.00056 0.00045 -0.00011 2.51886 R12 2.07887 0.00008 -0.00002 0.00043 0.00041 2.07928 R13 2.07502 0.00000 -0.00015 0.00005 -0.00011 2.07491 R14 2.05379 -0.00001 -0.00003 -0.00003 -0.00006 2.05373 R15 2.05675 0.00003 -0.00070 0.00037 -0.00033 2.05643 A1 2.01725 0.00003 0.00023 0.00013 0.00036 2.01761 A2 2.07642 0.00004 -0.00020 0.00040 0.00019 2.07661 A3 2.18952 -0.00006 0.00000 -0.00054 -0.00055 2.18897 A4 1.90765 0.00000 -0.00147 0.00100 -0.00046 1.90718 A5 1.91576 -0.00007 -0.00014 -0.00086 -0.00102 1.91475 A6 1.98209 0.00014 0.00370 0.00007 0.00377 1.98586 A7 1.85975 0.00003 -0.00068 0.00025 -0.00043 1.85932 A8 1.88105 -0.00007 -0.00239 0.00024 -0.00215 1.87891 A9 1.91327 -0.00003 0.00067 -0.00066 0.00001 1.91328 A10 2.12683 -0.00001 0.00018 -0.00015 0.00002 2.12685 A11 2.12356 0.00001 -0.00037 0.00022 -0.00016 2.12340 A12 2.03280 0.00000 0.00020 -0.00006 0.00013 2.03293 A13 2.01725 0.00003 0.00023 0.00013 0.00036 2.01761 A14 2.07642 0.00004 -0.00020 0.00040 0.00019 2.07661 A15 2.18952 -0.00006 0.00000 -0.00054 -0.00054 2.18897 A16 1.98209 0.00014 0.00370 0.00007 0.00377 1.98586 A17 1.88105 -0.00007 -0.00239 0.00024 -0.00215 1.87891 A18 1.91327 -0.00003 0.00067 -0.00066 0.00001 1.91328 A19 1.90765 0.00000 -0.00147 0.00100 -0.00046 1.90718 A20 1.91576 -0.00007 -0.00014 -0.00086 -0.00102 1.91475 A21 1.85975 0.00003 -0.00068 0.00025 -0.00043 1.85932 A22 2.12683 -0.00001 0.00018 -0.00015 0.00002 2.12685 A23 2.12356 0.00001 -0.00038 0.00022 -0.00016 2.12340 A24 2.03280 0.00000 0.00020 -0.00006 0.00014 2.03293 D1 1.07782 0.00010 0.01370 0.02083 0.03453 1.11234 D2 3.11164 0.00009 0.01194 0.02122 0.03316 -3.13839 D3 -1.02313 0.00009 0.01534 0.01977 0.03510 -0.98802 D4 -2.06660 0.00010 0.01997 0.01961 0.03958 -2.02703 D5 -0.03278 0.00009 0.01821 0.02000 0.03821 0.00543 D6 2.11564 0.00010 0.02161 0.01854 0.04015 2.15579 D7 -0.00440 -0.00003 0.00277 -0.00258 0.00019 -0.00421 D8 3.13933 -0.00007 0.00440 -0.00562 -0.00123 3.13810 D9 3.14011 -0.00004 -0.00369 -0.00132 -0.00502 3.13509 D10 0.00065 -0.00008 -0.00207 -0.00436 -0.00643 -0.00578 D11 -1.16304 0.00006 0.00104 0.02135 0.02239 -1.14065 D12 3.00425 0.00002 0.00221 0.01987 0.02208 3.02633 D13 0.98675 0.00004 0.00398 0.01978 0.02376 1.01051 D14 3.00425 0.00002 0.00221 0.01987 0.02208 3.02633 D15 0.88835 -0.00001 0.00338 0.01839 0.02177 0.91012 D16 -1.12915 0.00001 0.00515 0.01830 0.02345 -1.10570 D17 0.98675 0.00004 0.00398 0.01978 0.02376 1.01051 D18 -1.12915 0.00001 0.00515 0.01830 0.02345 -1.10569 D19 3.13654 0.00003 0.00692 0.01821 0.02514 -3.12151 D20 -1.02313 0.00009 0.01534 0.01977 0.03510 -0.98802 D21 1.07782 0.00010 0.01370 0.02083 0.03453 1.11234 D22 3.11164 0.00009 0.01194 0.02122 0.03316 -3.13839 D23 2.11564 0.00010 0.02161 0.01854 0.04015 2.15579 D24 -2.06660 0.00010 0.01996 0.01961 0.03957 -2.02703 D25 -0.03278 0.00009 0.01821 0.02000 0.03821 0.00543 D26 -0.00440 -0.00003 0.00277 -0.00258 0.00019 -0.00421 D27 3.13933 -0.00007 0.00440 -0.00562 -0.00123 3.13810 D28 3.14011 -0.00004 -0.00369 -0.00132 -0.00502 3.13509 D29 0.00065 -0.00008 -0.00207 -0.00436 -0.00643 -0.00578 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.121110 0.001800 NO RMS Displacement 0.040432 0.001200 NO Predicted change in Energy=-2.591142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548699 -0.100678 0.248002 2 1 0 1.602795 -0.204117 1.333481 3 6 0 0.731626 1.057926 -0.254560 4 1 0 1.198212 1.999714 0.071025 5 1 0 0.740039 1.068311 -1.352474 6 6 0 2.193313 -0.981055 -0.517563 7 1 0 2.773422 -1.795328 -0.091492 8 1 0 2.166362 -0.921054 -1.603786 9 6 0 -1.548701 -0.100660 -0.248001 10 1 0 -1.602798 -0.204100 -1.333481 11 6 0 -0.731614 1.057934 0.254559 12 1 0 -1.198189 1.999728 -0.071027 13 1 0 -0.740026 1.068320 1.352473 14 6 0 -2.193324 -0.981031 0.517564 15 1 0 -2.773442 -1.795297 0.091493 16 1 0 -2.166372 -0.921029 1.603787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091738 0.000000 3 C 1.504174 2.207614 0.000000 4 H 2.136775 2.571839 1.100306 0.000000 5 H 2.140557 3.094798 1.097995 1.761756 0.000000 6 C 1.332922 2.092537 2.522528 3.197132 2.647449 7 H 2.118264 2.435748 3.512347 4.112183 3.731642 8 H 2.117461 3.075572 2.791996 3.503312 2.460717 9 C 3.136862 3.527565 2.557783 3.472590 2.797263 10 H 3.527565 4.169954 2.864667 3.830808 2.666135 11 C 2.557783 2.864666 1.549282 2.155194 2.179088 12 H 3.472590 3.830808 2.155194 2.400607 2.503273 13 H 2.797262 2.666133 2.179088 2.503272 3.083396 14 C 3.853625 3.959778 3.648130 4.537263 4.037507 15 H 4.645119 4.819320 4.532784 5.493320 4.757083 16 H 4.038921 3.846251 3.970907 4.711743 4.598279 6 7 8 9 10 6 C 0.000000 7 H 1.086786 0.000000 8 H 1.088213 1.849300 0.000000 9 C 3.853625 4.645120 4.038922 0.000000 10 H 3.959778 4.819321 3.846252 1.091738 0.000000 11 C 3.648130 4.532785 3.970908 1.504174 2.207615 12 H 4.537263 5.493320 4.711743 2.136775 2.571839 13 H 4.037506 4.757082 4.598279 2.140558 3.094798 14 C 4.507114 5.069773 4.848772 1.332922 2.092537 15 H 5.069773 5.549882 5.295275 2.118264 2.435748 16 H 4.848772 5.295275 5.390836 2.117461 3.075572 11 12 13 14 15 11 C 0.000000 12 H 1.100306 0.000000 13 H 1.097995 1.761756 0.000000 14 C 2.522528 3.197132 2.647449 0.000000 15 H 3.512347 4.112183 3.731642 1.086785 0.000000 16 H 2.791996 3.503312 2.460717 1.088213 1.849301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.497026 -0.100881 -0.467854 2 1 0 -1.394667 -0.204321 -1.549849 3 6 0 -0.760595 1.057718 0.146845 4 1 0 -1.175578 1.999509 -0.242374 5 1 0 -0.926602 1.068103 1.232169 6 6 0 -2.244913 -0.981255 0.197195 7 1 0 -2.757820 -1.795525 -0.307775 8 1 0 -2.374243 -0.921254 1.276028 9 6 0 1.497027 -0.100881 0.467854 10 1 0 1.394667 -0.204320 1.549850 11 6 0 0.760595 1.057718 -0.146846 12 1 0 1.175578 1.999509 0.242374 13 1 0 0.926602 1.068103 -1.232169 14 6 0 2.244913 -0.981256 -0.197195 15 1 0 2.757820 -1.795524 0.307775 16 1 0 2.374243 -0.921254 -1.276028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8065366 2.0887914 1.7270884 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.6096555420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 134026 trying DSYEV. SCF Done: E(RB3LYP) = -234.610679403 A.U. after 11 cycles Convg = 0.5704D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121716 0.000104298 0.000143489 2 1 -0.000089079 -0.000092766 0.000137825 3 6 -0.000345903 0.000079098 0.000024329 4 1 0.000101953 0.000029216 -0.000109231 5 1 -0.000002108 -0.000009881 -0.000075835 6 6 0.000062635 -0.000096297 0.000002811 7 1 0.000022526 0.000014468 -0.000000236 8 1 -0.000007456 -0.000028124 -0.000169066 9 6 0.000121850 0.000104317 -0.000143369 10 1 0.000089060 -0.000092756 -0.000137866 11 6 0.000345709 0.000078953 -0.000024483 12 1 -0.000101857 0.000029110 0.000109355 13 1 0.000002051 -0.000009804 0.000075819 14 6 -0.000062448 -0.000095889 -0.000002402 15 1 -0.000022644 0.000014272 0.000000194 16 1 0.000007425 -0.000028215 0.000168666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345903 RMS 0.000108110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000423355 RMS 0.000115642 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.93D-05 DEPred=-2.59D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3803D-01 Trust test= 1.13D+00 RLast= 1.46D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00175 0.00292 0.00710 0.01648 0.01740 Eigenvalues --- 0.02965 0.02971 0.02971 0.03076 0.03931 Eigenvalues --- 0.04223 0.05390 0.05459 0.09526 0.09558 Eigenvalues --- 0.12967 0.12992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16040 0.21934 0.21965 Eigenvalues --- 0.22000 0.24598 0.30125 0.31941 0.32062 Eigenvalues --- 0.33671 0.33700 0.33888 0.33925 0.34548 Eigenvalues --- 0.34703 0.34951 0.35181 0.35181 0.37085 Eigenvalues --- 0.58729 0.60575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.75756618D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32465 -0.58817 0.26352 Iteration 1 RMS(Cart)= 0.00909071 RMS(Int)= 0.00003499 Iteration 2 RMS(Cart)= 0.00004850 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06309 0.00014 0.00007 0.00025 0.00031 2.06340 R2 2.84248 0.00004 -0.00013 0.00035 0.00022 2.84270 R3 2.51886 0.00020 0.00013 0.00013 0.00026 2.51912 R4 2.07928 0.00004 0.00014 0.00001 0.00015 2.07942 R5 2.07491 0.00008 0.00001 0.00022 0.00023 2.07514 R6 2.92772 -0.00034 -0.00089 -0.00049 -0.00137 2.92635 R7 2.05373 0.00000 -0.00001 0.00001 0.00000 2.05372 R8 2.05642 0.00017 0.00010 0.00027 0.00037 2.05680 R9 2.06309 0.00014 0.00007 0.00025 0.00032 2.06340 R10 2.84248 0.00004 -0.00013 0.00035 0.00022 2.84270 R11 2.51886 0.00020 0.00013 0.00013 0.00026 2.51912 R12 2.07928 0.00004 0.00014 0.00001 0.00015 2.07942 R13 2.07491 0.00008 0.00001 0.00022 0.00023 2.07514 R14 2.05373 0.00000 -0.00001 0.00001 0.00000 2.05372 R15 2.05643 0.00017 0.00010 0.00027 0.00037 2.05680 A1 2.01761 0.00004 0.00005 0.00029 0.00034 2.01794 A2 2.07661 0.00002 0.00012 -0.00008 0.00004 2.07665 A3 2.18897 -0.00006 -0.00018 -0.00020 -0.00038 2.18859 A4 1.90718 0.00010 0.00029 0.00000 0.00029 1.90747 A5 1.91475 0.00012 -0.00029 0.00017 -0.00012 1.91463 A6 1.98586 -0.00042 0.00011 -0.00132 -0.00121 1.98465 A7 1.85932 -0.00009 0.00007 -0.00060 -0.00054 1.85878 A8 1.87891 0.00020 0.00002 0.00110 0.00112 1.88003 A9 1.91328 0.00012 -0.00020 0.00070 0.00051 1.91379 A10 2.12685 -0.00002 -0.00005 -0.00006 -0.00010 2.12675 A11 2.12340 0.00004 0.00006 0.00013 0.00019 2.12359 A12 2.03293 -0.00002 -0.00002 -0.00007 -0.00009 2.03284 A13 2.01761 0.00004 0.00005 0.00029 0.00034 2.01794 A14 2.07661 0.00002 0.00012 -0.00008 0.00004 2.07665 A15 2.18897 -0.00006 -0.00018 -0.00020 -0.00038 2.18859 A16 1.98586 -0.00042 0.00011 -0.00132 -0.00121 1.98465 A17 1.87891 0.00020 0.00002 0.00110 0.00112 1.88003 A18 1.91328 0.00012 -0.00020 0.00070 0.00051 1.91379 A19 1.90718 0.00010 0.00029 0.00000 0.00029 1.90747 A20 1.91475 0.00012 -0.00029 0.00017 -0.00012 1.91463 A21 1.85932 -0.00009 0.00007 -0.00060 -0.00054 1.85878 A22 2.12685 -0.00002 -0.00005 -0.00006 -0.00010 2.12675 A23 2.12340 0.00004 0.00006 0.00013 0.00019 2.12359 A24 2.03293 -0.00002 -0.00002 -0.00007 -0.00009 2.03284 D1 1.11234 0.00006 0.00708 0.00608 0.01316 1.12550 D2 -3.13839 0.00007 0.00716 0.00545 0.01261 -3.12577 D3 -0.98802 0.00001 0.00677 0.00555 0.01232 -0.97570 D4 -2.02703 0.00002 0.00682 0.00563 0.01245 -2.01458 D5 0.00543 0.00004 0.00691 0.00500 0.01191 0.01734 D6 2.15579 -0.00003 0.00652 0.00510 0.01161 2.16741 D7 -0.00421 -0.00004 -0.00078 -0.00085 -0.00162 -0.00583 D8 3.13810 -0.00004 -0.00172 0.00071 -0.00101 3.13709 D9 3.13509 0.00000 -0.00051 -0.00038 -0.00089 3.13420 D10 -0.00578 0.00000 -0.00146 0.00118 -0.00028 -0.00607 D11 -1.14065 0.00004 0.00695 -0.00511 0.00185 -1.13880 D12 3.02633 0.00004 0.00650 -0.00504 0.00146 3.02779 D13 1.01051 -0.00002 0.00651 -0.00529 0.00122 1.01173 D14 3.02633 0.00004 0.00650 -0.00504 0.00146 3.02779 D15 0.91012 0.00004 0.00605 -0.00497 0.00108 0.91120 D16 -1.10570 -0.00002 0.00606 -0.00523 0.00083 -1.10486 D17 1.01051 -0.00002 0.00651 -0.00529 0.00122 1.01173 D18 -1.10569 -0.00002 0.00606 -0.00523 0.00083 -1.10486 D19 -3.12151 -0.00008 0.00607 -0.00548 0.00059 -3.12092 D20 -0.98802 0.00001 0.00677 0.00555 0.01232 -0.97570 D21 1.11234 0.00006 0.00708 0.00608 0.01316 1.12550 D22 -3.13839 0.00007 0.00716 0.00545 0.01261 -3.12577 D23 2.15579 -0.00003 0.00652 0.00510 0.01161 2.16740 D24 -2.02703 0.00002 0.00682 0.00563 0.01245 -2.01458 D25 0.00543 0.00004 0.00691 0.00500 0.01191 0.01734 D26 -0.00421 -0.00004 -0.00077 -0.00085 -0.00162 -0.00583 D27 3.13810 -0.00004 -0.00172 0.00071 -0.00101 3.13709 D28 3.13509 0.00000 -0.00051 -0.00038 -0.00089 3.13420 D29 -0.00578 0.00000 -0.00146 0.00118 -0.00028 -0.00607 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.028249 0.001800 NO RMS Displacement 0.009081 0.001200 NO Predicted change in Energy=-3.289169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547002 -0.103628 0.245703 2 1 0 1.592270 -0.215082 1.330961 3 6 0 0.730893 1.056372 -0.255559 4 1 0 1.199233 1.997640 0.069270 5 1 0 0.738184 1.067060 -1.353602 6 6 0 2.199995 -0.976921 -0.521115 7 1 0 2.779535 -1.792200 -0.096202 8 1 0 2.181311 -0.909521 -1.607275 9 6 0 -1.547003 -0.103611 -0.245703 10 1 0 -1.592273 -0.215065 -1.330960 11 6 0 -0.730881 1.056380 0.255558 12 1 0 -1.199211 1.997654 -0.069271 13 1 0 -0.738172 1.067069 1.353601 14 6 0 -2.200005 -0.976896 0.521116 15 1 0 -2.779554 -1.792169 0.096204 16 1 0 -2.181320 -0.909496 1.607276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091905 0.000000 3 C 1.504293 2.208078 0.000000 4 H 2.137148 2.577302 1.100383 0.000000 5 H 2.140671 3.095194 1.098119 1.761564 0.000000 6 C 1.333060 2.092824 2.522510 3.193445 2.647221 7 H 2.118328 2.435917 3.512362 4.109456 3.731425 8 H 2.117862 3.076108 2.792057 3.496694 2.460455 9 C 3.132786 3.514730 2.556260 3.472215 2.796425 10 H 3.514731 4.150559 2.858346 3.827429 2.659960 11 C 2.556260 2.858345 1.548555 2.155461 2.178913 12 H 3.472215 3.827429 2.155461 2.402441 2.503798 13 H 2.796424 2.659959 2.178913 2.503798 3.083597 14 C 3.857268 3.951906 3.650694 4.539477 4.040455 15 H 4.646785 4.808812 4.534442 5.494919 4.759371 16 H 4.050147 3.846887 3.976905 4.716465 4.604028 6 7 8 9 10 6 C 0.000000 7 H 1.086783 0.000000 8 H 1.088410 1.849415 0.000000 9 C 3.857268 4.646785 4.050147 0.000000 10 H 3.951907 4.808813 3.846888 1.091905 0.000000 11 C 3.650694 4.534442 3.976905 1.504293 2.208078 12 H 4.539477 5.494919 4.716465 2.137148 2.577301 13 H 4.040455 4.759371 4.604028 2.140671 3.095194 14 C 4.521753 5.083466 4.871398 1.333060 2.092824 15 H 5.083466 5.562417 5.318937 2.118328 2.435917 16 H 4.871397 5.318936 5.419029 2.117861 3.076108 11 12 13 14 15 11 C 0.000000 12 H 1.100383 0.000000 13 H 1.098119 1.761565 0.000000 14 C 2.522510 3.193445 2.647221 0.000000 15 H 3.512362 4.109456 3.731425 1.086783 0.000000 16 H 2.792057 3.496694 2.460454 1.088410 1.849415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.494647 -0.103751 -0.468633 2 1 0 -1.381199 -0.215206 -1.548894 3 6 0 -0.760337 1.056244 0.146263 4 1 0 -1.176307 1.997515 -0.243379 5 1 0 -0.927648 1.066933 1.231508 6 6 0 -2.252470 -0.977040 0.194782 7 1 0 -2.763868 -1.792317 -0.310088 8 1 0 -2.392350 -0.909640 1.272059 9 6 0 1.494647 -0.103751 0.468633 10 1 0 1.381200 -0.215205 1.548894 11 6 0 0.760337 1.056244 -0.146263 12 1 0 1.176307 1.997515 0.243379 13 1 0 0.927647 1.066932 -1.231508 14 6 0 2.252470 -0.977040 -0.194782 15 1 0 2.763868 -1.792317 0.310089 16 1 0 2.392349 -0.909641 -1.272059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8315052 2.0821332 1.7243022 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.5899191070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610684177 A.U. after 9 cycles Convg = 0.6948D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028983 -0.000033136 0.000035434 2 1 -0.000037262 -0.000015944 0.000019126 3 6 -0.000135605 0.000090445 0.000039288 4 1 0.000062360 0.000001861 -0.000052174 5 1 -0.000006536 -0.000010344 -0.000001357 6 6 0.000029265 -0.000008185 0.000006506 7 1 0.000002162 -0.000005228 -0.000002779 8 1 -0.000009720 -0.000019461 -0.000033274 9 6 0.000029025 -0.000033108 -0.000035414 10 1 0.000037258 -0.000015950 -0.000019131 11 6 0.000135550 0.000090349 -0.000039344 12 1 -0.000062336 0.000001856 0.000052211 13 1 0.000006518 -0.000010314 0.000001362 14 6 -0.000029198 -0.000008056 -0.000006425 15 1 -0.000002195 -0.000005282 0.000002779 16 1 0.000009700 -0.000019503 0.000033192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135605 RMS 0.000042154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000207826 RMS 0.000051288 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.77D-06 DEPred=-3.29D-06 R= 1.45D+00 SS= 1.41D+00 RLast= 4.32D-02 DXNew= 7.3668D-01 1.2953D-01 Trust test= 1.45D+00 RLast= 4.32D-02 DXMaxT set to 4.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00176 0.00283 0.00710 0.01648 0.01706 Eigenvalues --- 0.02971 0.02971 0.02979 0.03078 0.03936 Eigenvalues --- 0.04145 0.05389 0.05447 0.09406 0.09518 Eigenvalues --- 0.12954 0.12961 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16047 0.21103 0.21962 Eigenvalues --- 0.22000 0.22196 0.28159 0.31941 0.32064 Eigenvalues --- 0.33671 0.33692 0.33888 0.33930 0.34548 Eigenvalues --- 0.34684 0.34951 0.35180 0.35181 0.35600 Eigenvalues --- 0.58729 0.59625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.36521021D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39802 -0.38691 -0.13863 0.12752 Iteration 1 RMS(Cart)= 0.00223566 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06340 0.00002 0.00021 -0.00016 0.00005 2.06345 R2 2.84270 0.00005 0.00006 0.00021 0.00028 2.84298 R3 2.51912 0.00005 0.00018 -0.00011 0.00007 2.51919 R4 2.07942 0.00001 0.00007 -0.00002 0.00005 2.07947 R5 2.07514 0.00000 0.00011 -0.00010 0.00002 2.07516 R6 2.92635 -0.00012 -0.00070 0.00014 -0.00056 2.92578 R7 2.05372 0.00000 0.00000 0.00001 0.00002 2.05374 R8 2.05680 0.00003 0.00025 -0.00016 0.00009 2.05689 R9 2.06340 0.00002 0.00021 -0.00016 0.00005 2.06345 R10 2.84270 0.00005 0.00006 0.00021 0.00028 2.84298 R11 2.51912 0.00005 0.00018 -0.00011 0.00007 2.51919 R12 2.07942 0.00001 0.00007 -0.00002 0.00005 2.07947 R13 2.07514 0.00000 0.00011 -0.00010 0.00002 2.07516 R14 2.05372 0.00000 0.00000 0.00001 0.00002 2.05374 R15 2.05680 0.00003 0.00025 -0.00016 0.00009 2.05689 A1 2.01794 -0.00002 0.00010 -0.00020 -0.00010 2.01785 A2 2.07665 0.00000 0.00005 -0.00005 0.00000 2.07665 A3 2.18859 0.00002 -0.00016 0.00025 0.00009 2.18869 A4 1.90747 0.00004 0.00032 -0.00003 0.00030 1.90777 A5 1.91463 0.00006 -0.00004 -0.00017 -0.00020 1.91443 A6 1.98465 -0.00021 -0.00098 -0.00021 -0.00119 1.98346 A7 1.85878 -0.00004 -0.00012 -0.00011 -0.00022 1.85856 A8 1.88003 0.00012 0.00077 0.00061 0.00138 1.88141 A9 1.91379 0.00004 0.00010 -0.00009 0.00002 1.91380 A10 2.12675 0.00000 -0.00007 0.00005 -0.00001 2.12674 A11 2.12359 0.00001 0.00013 -0.00003 0.00010 2.12369 A12 2.03284 -0.00001 -0.00006 -0.00002 -0.00009 2.03276 A13 2.01794 -0.00002 0.00010 -0.00020 -0.00010 2.01785 A14 2.07665 0.00000 0.00005 -0.00005 0.00000 2.07665 A15 2.18859 0.00002 -0.00016 0.00025 0.00009 2.18869 A16 1.98465 -0.00021 -0.00098 -0.00021 -0.00119 1.98346 A17 1.88003 0.00012 0.00077 0.00061 0.00138 1.88141 A18 1.91379 0.00004 0.00010 -0.00009 0.00002 1.91380 A19 1.90747 0.00004 0.00032 -0.00003 0.00030 1.90777 A20 1.91463 0.00006 -0.00004 -0.00017 -0.00020 1.91443 A21 1.85878 -0.00004 -0.00012 -0.00011 -0.00022 1.85856 A22 2.12675 0.00000 -0.00007 0.00005 -0.00001 2.12674 A23 2.12359 0.00001 0.00013 -0.00003 0.00010 2.12369 A24 2.03284 -0.00001 -0.00006 -0.00002 -0.00009 2.03276 D1 1.12550 0.00003 0.00362 0.00056 0.00418 1.12968 D2 -3.12577 0.00003 0.00365 0.00032 0.00397 -3.12180 D3 -0.97570 -0.00002 0.00305 -0.00006 0.00299 -0.97271 D4 -2.01458 0.00001 0.00248 0.00095 0.00343 -2.01115 D5 0.01734 0.00002 0.00250 0.00071 0.00321 0.02055 D6 2.16741 -0.00004 0.00191 0.00032 0.00224 2.16964 D7 -0.00583 -0.00001 -0.00105 0.00060 -0.00045 -0.00628 D8 3.13709 -0.00003 -0.00106 0.00015 -0.00091 3.13618 D9 3.13420 0.00001 0.00013 0.00020 0.00033 3.13453 D10 -0.00607 -0.00001 0.00012 -0.00025 -0.00014 -0.00620 D11 -1.13880 0.00003 0.00083 0.00076 0.00159 -1.13721 D12 3.02779 0.00003 0.00051 0.00049 0.00100 3.02879 D13 1.01173 -0.00001 0.00017 0.00033 0.00050 1.01223 D14 3.02779 0.00003 0.00051 0.00049 0.00100 3.02879 D15 0.91120 0.00002 0.00018 0.00022 0.00040 0.91160 D16 -1.10486 -0.00001 -0.00016 0.00006 -0.00010 -1.10496 D17 1.01173 -0.00001 0.00017 0.00033 0.00049 1.01223 D18 -1.10486 -0.00001 -0.00016 0.00006 -0.00010 -1.10496 D19 -3.12092 -0.00005 -0.00050 -0.00010 -0.00060 -3.12152 D20 -0.97570 -0.00002 0.00305 -0.00006 0.00299 -0.97271 D21 1.12550 0.00003 0.00362 0.00056 0.00418 1.12968 D22 -3.12577 0.00003 0.00364 0.00032 0.00397 -3.12180 D23 2.16740 -0.00004 0.00191 0.00032 0.00224 2.16964 D24 -2.01458 0.00001 0.00248 0.00095 0.00343 -2.01115 D25 0.01734 0.00002 0.00250 0.00071 0.00321 0.02055 D26 -0.00583 -0.00001 -0.00105 0.00060 -0.00045 -0.00628 D27 3.13709 -0.00003 -0.00106 0.00015 -0.00091 3.13618 D28 3.13420 0.00001 0.00013 0.00020 0.00033 3.13453 D29 -0.00607 -0.00001 0.00012 -0.00025 -0.00014 -0.00620 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.008539 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-7.372858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545320 -0.104129 0.245199 2 1 0 1.587752 -0.217724 1.330375 3 6 0 0.730647 1.057179 -0.255810 4 1 0 1.200493 1.997960 0.068341 5 1 0 0.737504 1.067556 -1.353868 6 6 0 2.199467 -0.976557 -0.521686 7 1 0 2.777529 -1.792947 -0.096871 8 1 0 2.182957 -0.907618 -1.607832 9 6 0 -1.545321 -0.104112 -0.245199 10 1 0 -1.587754 -0.217708 -1.330375 11 6 0 -0.730635 1.057187 0.255809 12 1 0 -1.200470 1.997974 -0.068343 13 1 0 -0.737492 1.067565 1.353867 14 6 0 -2.199477 -0.976532 0.521687 15 1 0 -2.777549 -1.792916 0.096873 16 1 0 -2.182966 -0.907592 1.607833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091930 0.000000 3 C 1.504439 2.208164 0.000000 4 H 2.137514 2.579139 1.100409 0.000000 5 H 2.140661 3.095162 1.098129 1.761446 0.000000 6 C 1.333098 2.092881 2.522737 3.192779 2.647312 7 H 2.118362 2.435966 3.512578 4.109175 3.731517 8 H 2.117994 3.076245 2.792417 3.495308 2.460720 9 C 3.129305 3.508773 2.555140 3.472249 2.795218 10 H 3.508773 4.142877 2.855698 3.826214 2.656930 11 C 2.555140 2.855698 1.548257 2.156259 2.178669 12 H 3.472249 3.826214 2.156259 2.404851 2.504795 13 H 2.795218 2.656930 2.178669 2.504795 3.083414 14 C 3.855002 3.946247 3.650494 4.540146 4.040032 15 H 4.643404 4.801937 4.533747 5.495123 4.758418 16 H 4.049993 3.843334 3.977767 4.718058 4.604566 6 7 8 9 10 6 C 0.000000 7 H 1.086791 0.000000 8 H 1.088457 1.849412 0.000000 9 C 3.855002 4.643404 4.049993 0.000000 10 H 3.946248 4.801938 3.843334 1.091930 0.000000 11 C 3.650494 4.533747 3.977767 1.504439 2.208164 12 H 4.540146 5.495123 4.718058 2.137514 2.579139 13 H 4.040032 4.758418 4.604566 2.140661 3.095162 14 C 4.520988 5.081313 4.872917 1.333098 2.092882 15 H 5.081313 5.558455 5.319435 2.118362 2.435966 16 H 4.872917 5.319434 5.422341 2.117994 3.076245 11 12 13 14 15 11 C 0.000000 12 H 1.100409 0.000000 13 H 1.098129 1.761446 0.000000 14 C 2.522737 3.192779 2.647312 0.000000 15 H 3.512578 4.109175 3.731517 1.086791 0.000000 16 H 2.792417 3.495308 2.460720 1.088457 1.849412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.492770 -0.104398 -0.468803 2 1 0 -1.375867 -0.217994 -1.548498 3 6 0 -0.760220 1.056906 0.146081 4 1 0 -1.177540 1.997690 -0.243365 5 1 0 -0.927767 1.067283 1.231304 6 6 0 -2.252150 -0.976822 0.194046 7 1 0 -2.761792 -1.793209 -0.310824 8 1 0 -2.394837 -0.907882 1.270905 9 6 0 1.492770 -0.104398 0.468803 10 1 0 1.375867 -0.217993 1.548498 11 6 0 0.760220 1.056906 -0.146082 12 1 0 1.177540 1.997690 0.243365 13 1 0 0.927767 1.067283 -1.231304 14 6 0 2.252150 -0.976822 -0.194046 15 1 0 2.761792 -1.793209 0.310824 16 1 0 2.394837 -0.907883 -1.270905 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8302368 2.0839255 1.7252659 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.6157513643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758339. SCF Done: E(RB3LYP) = -234.610684993 A.U. after 8 cycles Convg = 0.3650D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007119 -0.000026711 -0.000002502 2 1 -0.000002791 0.000007303 0.000002350 3 6 -0.000023723 0.000021646 -0.000010556 4 1 0.000000401 -0.000010630 0.000000342 5 1 0.000000151 0.000000927 -0.000003499 6 6 -0.000006037 0.000007937 0.000004759 7 1 -0.000000640 0.000001065 0.000000098 8 1 0.000001935 -0.000001538 -0.000000548 9 6 -0.000007116 -0.000026707 0.000002505 10 1 0.000002789 0.000007299 -0.000002347 11 6 0.000023726 0.000021642 0.000010558 12 1 -0.000000406 -0.000010623 -0.000000344 13 1 -0.000000150 0.000000925 0.000003498 14 6 0.000006040 0.000007939 -0.000004777 15 1 0.000000641 0.000001067 -0.000000093 16 1 -0.000001937 -0.000001540 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026711 RMS 0.000009653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022936 RMS 0.000006895 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.16D-07 DEPred=-7.37D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.24D-02 DXMaxT set to 4.38D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00174 0.00280 0.00710 0.01648 0.01704 Eigenvalues --- 0.02971 0.02971 0.02981 0.03084 0.03943 Eigenvalues --- 0.04128 0.05387 0.05392 0.09220 0.09510 Eigenvalues --- 0.12677 0.12954 0.15940 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16028 0.18117 0.21960 Eigenvalues --- 0.22000 0.22309 0.27847 0.31941 0.32057 Eigenvalues --- 0.33671 0.33734 0.33888 0.33944 0.34548 Eigenvalues --- 0.34695 0.34951 0.35181 0.35181 0.35762 Eigenvalues --- 0.58729 0.59881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.53707612D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05397 -0.03959 -0.02615 0.01863 -0.00685 Iteration 1 RMS(Cart)= 0.00019238 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06345 0.00000 0.00001 0.00000 0.00001 2.06345 R2 2.84298 0.00001 0.00002 0.00002 0.00005 2.84302 R3 2.51919 -0.00001 0.00000 -0.00002 -0.00002 2.51917 R4 2.07947 -0.00001 0.00000 -0.00003 -0.00003 2.07944 R5 2.07516 0.00000 0.00000 0.00001 0.00001 2.07517 R6 2.92578 -0.00002 -0.00002 -0.00006 -0.00008 2.92570 R7 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R8 2.05689 0.00000 0.00001 -0.00001 0.00000 2.05689 R9 2.06345 0.00000 0.00001 0.00000 0.00001 2.06345 R10 2.84298 0.00001 0.00002 0.00002 0.00005 2.84302 R11 2.51919 -0.00001 0.00000 -0.00002 -0.00002 2.51917 R12 2.07947 -0.00001 0.00000 -0.00003 -0.00003 2.07944 R13 2.07516 0.00000 0.00000 0.00001 0.00001 2.07517 R14 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R15 2.05689 0.00000 0.00001 -0.00001 0.00000 2.05689 A1 2.01785 -0.00001 0.00000 -0.00008 -0.00008 2.01777 A2 2.07665 0.00000 0.00000 0.00003 0.00003 2.07668 A3 2.18869 0.00001 0.00001 0.00004 0.00005 2.18873 A4 1.90777 0.00000 0.00001 -0.00005 -0.00004 1.90773 A5 1.91443 0.00001 0.00000 0.00005 0.00005 1.91448 A6 1.98346 -0.00002 -0.00010 -0.00006 -0.00016 1.98331 A7 1.85856 0.00000 -0.00002 0.00005 0.00003 1.85859 A8 1.88141 0.00001 0.00010 -0.00002 0.00007 1.88148 A9 1.91380 0.00001 0.00001 0.00004 0.00005 1.91386 A10 2.12674 0.00000 0.00000 -0.00002 -0.00002 2.12672 A11 2.12369 0.00000 0.00001 0.00002 0.00003 2.12372 A12 2.03276 0.00000 -0.00001 0.00000 -0.00001 2.03275 A13 2.01785 -0.00001 0.00000 -0.00008 -0.00008 2.01777 A14 2.07665 0.00000 0.00000 0.00003 0.00003 2.07668 A15 2.18869 0.00001 0.00001 0.00004 0.00005 2.18873 A16 1.98346 -0.00002 -0.00010 -0.00006 -0.00016 1.98331 A17 1.88141 0.00001 0.00010 -0.00002 0.00007 1.88148 A18 1.91380 0.00001 0.00001 0.00004 0.00005 1.91386 A19 1.90777 0.00000 0.00001 -0.00005 -0.00004 1.90773 A20 1.91443 0.00001 0.00000 0.00005 0.00005 1.91448 A21 1.85856 0.00000 -0.00002 0.00005 0.00003 1.85859 A22 2.12674 0.00000 0.00000 -0.00002 -0.00002 2.12672 A23 2.12369 0.00000 0.00001 0.00002 0.00003 2.12372 A24 2.03276 0.00000 -0.00001 0.00000 -0.00001 2.03275 D1 1.12968 0.00000 0.00012 -0.00011 0.00001 1.12969 D2 -3.12180 0.00000 0.00010 -0.00005 0.00004 -3.12176 D3 -0.97271 0.00000 0.00005 0.00000 0.00004 -0.97267 D4 -2.01115 0.00000 0.00005 0.00001 0.00006 -2.01109 D5 0.02055 0.00000 0.00004 0.00006 0.00010 0.02065 D6 2.16964 0.00000 -0.00002 0.00012 0.00010 2.16974 D7 -0.00628 0.00000 -0.00003 0.00006 0.00003 -0.00625 D8 3.13618 0.00000 -0.00001 0.00007 0.00005 3.13623 D9 3.13453 0.00000 0.00003 -0.00007 -0.00003 3.13450 D10 -0.00620 0.00000 0.00005 -0.00005 -0.00001 -0.00621 D11 -1.13721 0.00000 -0.00014 0.00002 -0.00012 -1.13733 D12 3.02879 0.00000 -0.00017 0.00015 -0.00002 3.02877 D13 1.01223 0.00000 -0.00020 0.00008 -0.00012 1.01211 D14 3.02879 0.00000 -0.00017 0.00015 -0.00002 3.02877 D15 0.91160 0.00001 -0.00019 0.00027 0.00008 0.91168 D16 -1.10496 0.00000 -0.00023 0.00021 -0.00002 -1.10498 D17 1.01223 0.00000 -0.00020 0.00008 -0.00012 1.01211 D18 -1.10496 0.00000 -0.00023 0.00021 -0.00002 -1.10498 D19 -3.12152 0.00000 -0.00027 0.00014 -0.00012 -3.12165 D20 -0.97271 0.00000 0.00005 0.00000 0.00004 -0.97267 D21 1.12968 0.00000 0.00012 -0.00011 0.00001 1.12969 D22 -3.12180 0.00000 0.00010 -0.00005 0.00004 -3.12176 D23 2.16964 0.00000 -0.00002 0.00012 0.00010 2.16974 D24 -2.01115 0.00000 0.00005 0.00001 0.00006 -2.01109 D25 0.02055 0.00000 0.00004 0.00006 0.00010 0.02065 D26 -0.00628 0.00000 -0.00003 0.00006 0.00003 -0.00625 D27 3.13618 0.00000 -0.00001 0.00007 0.00005 3.13623 D28 3.13453 0.00000 0.00003 -0.00007 -0.00003 3.13450 D29 -0.00620 0.00000 0.00005 -0.00005 -0.00001 -0.00621 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-9.893326D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3331 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1004 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0981 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5483 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5044 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3331 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1004 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0981 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.6141 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.9834 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.4025 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.3073 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.6888 -DE/DX = 0.0 ! ! A6 A(1,3,11) 113.6439 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.4877 -DE/DX = 0.0 ! ! A8 A(4,3,11) 107.7968 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.6528 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8532 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.6784 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4684 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.6141 -DE/DX = 0.0 ! ! A14 A(10,9,14) 118.9834 -DE/DX = 0.0 ! ! A15 A(11,9,14) 125.4025 -DE/DX = 0.0 ! ! A16 A(3,11,9) 113.6439 -DE/DX = 0.0 ! ! A17 A(3,11,12) 107.7968 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.6528 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.3073 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.6888 -DE/DX = 0.0 ! ! A21 A(12,11,13) 106.4877 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8532 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.6784 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4684 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.726 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.8662 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -55.7324 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.2304 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.1774 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 124.3112 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.3598 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.6896 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.5952 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.3554 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) -65.1572 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 173.5368 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) 57.9964 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) 173.5368 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) 52.2308 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -63.3096 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 57.9964 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) -63.3096 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) -178.8501 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -55.7324 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.726 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.8662 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 124.3112 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.2304 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.1774 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -0.3598 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 179.6896 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 179.5952 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -0.3554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545320 -0.104129 0.245199 2 1 0 1.587752 -0.217724 1.330375 3 6 0 0.730647 1.057179 -0.255810 4 1 0 1.200493 1.997960 0.068341 5 1 0 0.737504 1.067556 -1.353868 6 6 0 2.199467 -0.976557 -0.521686 7 1 0 2.777529 -1.792947 -0.096871 8 1 0 2.182957 -0.907618 -1.607832 9 6 0 -1.545321 -0.104112 -0.245199 10 1 0 -1.587754 -0.217708 -1.330375 11 6 0 -0.730635 1.057187 0.255809 12 1 0 -1.200470 1.997974 -0.068343 13 1 0 -0.737492 1.067565 1.353867 14 6 0 -2.199477 -0.976532 0.521687 15 1 0 -2.777549 -1.792916 0.096873 16 1 0 -2.182966 -0.907592 1.607833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091930 0.000000 3 C 1.504439 2.208164 0.000000 4 H 2.137514 2.579139 1.100409 0.000000 5 H 2.140661 3.095162 1.098129 1.761446 0.000000 6 C 1.333098 2.092881 2.522737 3.192779 2.647312 7 H 2.118362 2.435966 3.512578 4.109175 3.731517 8 H 2.117994 3.076245 2.792417 3.495308 2.460720 9 C 3.129305 3.508773 2.555140 3.472249 2.795218 10 H 3.508773 4.142877 2.855698 3.826214 2.656930 11 C 2.555140 2.855698 1.548257 2.156259 2.178669 12 H 3.472249 3.826214 2.156259 2.404851 2.504795 13 H 2.795218 2.656930 2.178669 2.504795 3.083414 14 C 3.855002 3.946247 3.650494 4.540146 4.040032 15 H 4.643404 4.801937 4.533747 5.495123 4.758418 16 H 4.049993 3.843334 3.977767 4.718058 4.604566 6 7 8 9 10 6 C 0.000000 7 H 1.086791 0.000000 8 H 1.088457 1.849412 0.000000 9 C 3.855002 4.643404 4.049993 0.000000 10 H 3.946248 4.801938 3.843334 1.091930 0.000000 11 C 3.650494 4.533747 3.977767 1.504439 2.208164 12 H 4.540146 5.495123 4.718058 2.137514 2.579139 13 H 4.040032 4.758418 4.604566 2.140661 3.095162 14 C 4.520988 5.081313 4.872917 1.333098 2.092882 15 H 5.081313 5.558455 5.319435 2.118362 2.435966 16 H 4.872917 5.319434 5.422341 2.117994 3.076245 11 12 13 14 15 11 C 0.000000 12 H 1.100409 0.000000 13 H 1.098129 1.761446 0.000000 14 C 2.522737 3.192779 2.647312 0.000000 15 H 3.512578 4.109175 3.731517 1.086791 0.000000 16 H 2.792417 3.495308 2.460720 1.088457 1.849412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.492770 -0.104398 -0.468803 2 1 0 -1.375867 -0.217994 -1.548498 3 6 0 -0.760220 1.056906 0.146081 4 1 0 -1.177540 1.997690 -0.243365 5 1 0 -0.927767 1.067283 1.231304 6 6 0 -2.252150 -0.976822 0.194046 7 1 0 -2.761792 -1.793209 -0.310824 8 1 0 -2.394837 -0.907882 1.270905 9 6 0 1.492770 -0.104398 0.468803 10 1 0 1.375867 -0.217993 1.548498 11 6 0 0.760220 1.056906 -0.146082 12 1 0 1.177540 1.997690 0.243365 13 1 0 0.927767 1.067283 -1.231304 14 6 0 2.252150 -0.976822 -0.194046 15 1 0 2.761792 -1.793209 0.310824 16 1 0 2.394837 -0.907883 -1.270905 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8302368 2.0839255 1.7252659 ********************************************************************** 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 -- -10.18792 -10.18772 -10.18452 -10.18451 -10.17334 Alpha occ. eigenvalues -- -10.17334 -0.80810 -0.76348 -0.70968 -0.62943 Alpha occ. eigenvalues -- -0.55321 -0.54877 -0.46609 -0.45438 -0.42907 Alpha occ. eigenvalues -- -0.42861 -0.39371 -0.36675 -0.35615 -0.33409 Alpha occ. eigenvalues -- -0.32996 -0.25128 -0.24808 Alpha virt. eigenvalues -- 0.02488 0.02684 0.11240 0.11330 0.12983 Alpha virt. eigenvalues -- 0.14317 0.15285 0.17501 0.17961 0.18986 Alpha virt. eigenvalues -- 0.19565 0.19987 0.23955 0.29288 0.31373 Alpha virt. eigenvalues -- 0.36528 0.38777 0.48954 0.49549 0.51481 Alpha virt. eigenvalues -- 0.53744 0.53892 0.58331 0.62161 0.63040 Alpha virt. eigenvalues -- 0.65132 0.66086 0.68129 0.68247 0.71036 Alpha virt. eigenvalues -- 0.75280 0.77516 0.80869 0.85483 0.85725 Alpha virt. eigenvalues -- 0.85973 0.87868 0.89505 0.91397 0.92696 Alpha virt. eigenvalues -- 0.93917 0.95238 0.98136 0.98425 1.10941 Alpha virt. eigenvalues -- 1.12605 1.16422 1.23979 1.33627 1.34226 Alpha virt. eigenvalues -- 1.38503 1.48468 1.49238 1.61352 1.62618 Alpha virt. eigenvalues -- 1.66836 1.71044 1.75792 1.86748 1.88732 Alpha virt. eigenvalues -- 1.89302 1.95114 1.98672 1.98679 2.02335 Alpha virt. eigenvalues -- 2.12190 2.16642 2.20072 2.22284 2.25631 Alpha virt. eigenvalues -- 2.32517 2.36222 2.44887 2.46320 2.50955 Alpha virt. eigenvalues -- 2.59516 2.60951 2.76738 2.80206 2.87485 Alpha virt. eigenvalues -- 2.89978 4.08540 4.14648 4.18869 4.35787 Alpha virt. eigenvalues -- 4.38765 4.51002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751764 0.367087 0.398221 -0.035541 -0.039783 0.686403 2 H 0.367087 0.613487 -0.059289 -0.001337 0.005465 -0.046714 3 C 0.398221 -0.059289 5.065634 0.361416 0.367775 -0.032969 4 H -0.035541 -0.001337 0.361416 0.603603 -0.034720 0.000272 5 H -0.039783 0.005465 0.367775 -0.034720 0.598408 -0.006548 6 C 0.686403 -0.046714 -0.032969 0.000272 -0.006548 5.006135 7 H -0.023780 -0.008366 0.005052 -0.000210 0.000050 0.364652 8 H -0.035090 0.006193 -0.012895 0.000180 0.007150 0.368452 9 C 0.002746 -0.000461 -0.046644 0.004958 -0.005621 0.001423 10 H -0.000461 0.000039 -0.001776 -0.000053 0.004016 0.000217 11 C -0.046644 -0.001776 0.338140 -0.037177 -0.037271 -0.000610 12 H 0.004958 -0.000053 -0.037177 -0.003294 -0.002616 -0.000106 13 H -0.005621 0.004016 -0.037271 -0.002616 0.005248 0.000156 14 C 0.001423 0.000217 -0.000610 -0.000106 0.000156 -0.000159 15 H -0.000024 0.000001 -0.000135 0.000003 0.000004 0.000010 16 H -0.000007 0.000016 0.000212 -0.000007 0.000015 0.000006 7 8 9 10 11 12 1 C -0.023780 -0.035090 0.002746 -0.000461 -0.046644 0.004958 2 H -0.008366 0.006193 -0.000461 0.000039 -0.001776 -0.000053 3 C 0.005052 -0.012895 -0.046644 -0.001776 0.338140 -0.037177 4 H -0.000210 0.000180 0.004958 -0.000053 -0.037177 -0.003294 5 H 0.000050 0.007150 -0.005621 0.004016 -0.037271 -0.002616 6 C 0.364652 0.368452 0.001423 0.000217 -0.000610 -0.000106 7 H 0.569665 -0.044166 -0.000024 0.000001 -0.000135 0.000003 8 H -0.044166 0.577602 -0.000007 0.000016 0.000212 -0.000007 9 C -0.000024 -0.000007 4.751764 0.367087 0.398221 -0.035541 10 H 0.000001 0.000016 0.367087 0.613487 -0.059289 -0.001337 11 C -0.000135 0.000212 0.398221 -0.059289 5.065634 0.361416 12 H 0.000003 -0.000007 -0.035541 -0.001337 0.361416 0.603603 13 H 0.000004 0.000015 -0.039783 0.005465 0.367775 -0.034720 14 C 0.000010 0.000006 0.686403 -0.046714 -0.032969 0.000272 15 H 0.000000 0.000000 -0.023780 -0.008366 0.005052 -0.000210 16 H 0.000000 0.000000 -0.035090 0.006193 -0.012895 0.000180 13 14 15 16 1 C -0.005621 0.001423 -0.000024 -0.000007 2 H 0.004016 0.000217 0.000001 0.000016 3 C -0.037271 -0.000610 -0.000135 0.000212 4 H -0.002616 -0.000106 0.000003 -0.000007 5 H 0.005248 0.000156 0.000004 0.000015 6 C 0.000156 -0.000159 0.000010 0.000006 7 H 0.000004 0.000010 0.000000 0.000000 8 H 0.000015 0.000006 0.000000 0.000000 9 C -0.039783 0.686403 -0.023780 -0.035090 10 H 0.005465 -0.046714 -0.008366 0.006193 11 C 0.367775 -0.032969 0.005052 -0.012895 12 H -0.034720 0.000272 -0.000210 0.000180 13 H 0.598408 -0.006548 0.000050 0.007150 14 C -0.006548 5.006134 0.364652 0.368452 15 H 0.000050 0.364652 0.569665 -0.044166 16 H 0.007150 0.368452 -0.044166 0.577602 Mulliken atomic charges: 1 1 C -0.025652 2 H 0.121473 3 C -0.307686 4 H 0.144630 5 H 0.138271 6 C -0.340620 7 H 0.137246 8 H 0.132338 9 C -0.025652 10 H 0.121473 11 C -0.307686 12 H 0.144630 13 H 0.138271 14 C -0.340620 15 H 0.137246 16 H 0.132338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095821 3 C -0.024785 6 C -0.071036 9 C 0.095821 11 C -0.024785 14 C -0.071036 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 754.8994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4396 Z= 0.0000 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4114 YY= -37.5924 ZZ= -35.8812 XY= 0.0000 XZ= -0.3432 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4498 YY= 0.3693 ZZ= 2.0805 XY= 0.0000 XZ= -0.3432 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7119 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.9679 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6386 YYZ= 0.0000 XYZ= -0.5259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.8374 YYYY= -247.0447 ZZZZ= -99.6340 XXXY= 0.0000 XXXZ= -5.0835 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.0684 ZZZY= 0.0000 XXYY= -142.0490 XXZZ= -125.5760 YYZZ= -59.4734 XXYZ= 0.0000 YYXZ= 3.9707 ZZXY= 0.0000 N-N= 2.166157513643D+02 E-N=-9.752614135188D+02 KE= 2.322190001149D+02 1|1|UNPC-CHWS-269|FOpt|RB3LYP|6-31G(d)|C6H10|LL4010|07-Dec-2012|0||# o pt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,1.5453 199831,-0.1041290794,0.2451992066|H,1.5877515114,-0.2177244164,1.33037 53982|C,0.7306469739,1.0571786627,-0.2558096138|H,1.2004929722,1.99796 04805,0.0683409406|H,0.7375039757,1.0675555094,-1.3538680504|C,2.19946 66031,-0.9765573452,-0.5216856487|H,2.7775290391,-1.7929471964,-0.0968 713735|H,2.1829567271,-0.9076178764,-1.6078317282|C,-1.5453210822,-0.1 041119806,-0.2451991106|H,-1.5877541219,-0.2177075717,-1.3303752197|C, -0.730635061,1.0571870741,0.2558087009|H,-1.200470497,1.9979738643,-0. 0683426831|H,-0.7374919443,1.0675649751,1.3538671296|C,-2.1994771539,- 0.9765324705,0.5216865356|H,-2.7775487129,-1.7929162375,0.0968729701|H ,-2.1829662122,-0.9075923919,1.6078325464||Version=EM64W-G09RevC.01|St ate=1-A|HF=-234.610685|RMSD=3.650e-009|RMSF=9.653e-006|Dipole=0.000001 ,0.1729703,0.|Quadrupole=-1.8230737,0.2745698,1.5485039,0.0000118,0.24 35761,-0.0000012|PG=C01 [X(C6H10)]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:04:59 2012.