Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51264 -0.07465 -0.3141 H -1.58771 -0.10314 -1.38849 C -0.73619 1.09046 0.24566 H -1.20445 2.01933 -0.06889 H -0.75605 1.06534 1.33007 C -2.07279 -1.02432 0.40407 H -2.0145 -1.03351 1.47743 H -2.61017 -1.83495 -0.04997 C 1.51261 -0.07524 0.3141 H 1.58767 -0.10375 1.38849 C 2.07239 -1.02513 -0.40407 H 2.60945 -1.83597 0.04997 H 2.0141 -1.0343 -1.47742 C 0.73661 1.09017 -0.24566 H 0.75647 1.06504 -1.33007 H 1.20524 2.01886 0.06889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0867 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,14) 1.5526 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0867 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2457 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.705 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0476 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3359 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.1051 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.768 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5308 estimate D2E/DX2 ! ! A8 A(4,3,14) 108.5001 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.4925 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8744 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.825 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3002 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.705 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2457 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0476 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.825 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8744 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3002 estimate D2E/DX2 ! ! A19 A(3,14,9) 111.768 estimate D2E/DX2 ! ! A20 A(3,14,15) 109.4924 estimate D2E/DX2 ! ! A21 A(3,14,16) 108.5001 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.1052 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.3359 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5308 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 59.1792 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.1087 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -60.9674 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -121.2968 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -3.3673 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 118.5565 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.6281 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -0.1338 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.1238 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -179.6381 estimate D2E/DX2 ! ! D11 D(1,3,14,9) -67.3663 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 54.9091 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 171.9986 estimate D2E/DX2 ! ! D14 D(4,3,14,9) 171.9986 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -65.726 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 51.3635 estimate D2E/DX2 ! ! D17 D(5,3,14,9) 54.9091 estimate D2E/DX2 ! ! D18 D(5,3,14,15) 177.1846 estimate D2E/DX2 ! ! D19 D(5,3,14,16) -65.726 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1339 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.628 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -179.6381 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 0.1238 estimate D2E/DX2 ! ! D24 D(10,9,14,3) -60.9674 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 177.1088 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 59.1793 estimate D2E/DX2 ! ! D27 D(11,9,14,3) 118.5565 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -3.3672 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -121.2968 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.512640 -0.074652 -0.314101 2 1 0 -1.587706 -0.103138 -1.388486 3 6 0 -0.736188 1.090456 0.245662 4 1 0 -1.204454 2.019326 -0.068889 5 1 0 -0.756054 1.065336 1.330071 6 6 0 -2.072785 -1.024325 0.404074 7 1 0 -2.014499 -1.033512 1.477425 8 1 0 -2.610166 -1.834952 -0.049969 9 6 0 1.512611 -0.075240 0.314101 10 1 0 1.587665 -0.103754 1.388486 11 6 0 2.072386 -1.025132 -0.404073 12 1 0 2.609452 -1.835968 0.049971 13 1 0 2.014096 -1.034298 -1.477424 14 6 0 0.736613 1.090169 -0.245663 15 1 0 0.756468 1.065040 -1.330072 16 1 0 1.205240 2.018857 0.068887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507876 2.195493 0.000000 4 H 2.130693 2.528452 1.086745 0.000000 5 H 2.138994 3.073683 1.084882 1.751642 0.000000 6 C 1.315833 2.072959 2.506768 3.200235 2.637790 7 H 2.093046 3.043221 2.768133 3.516686 2.451644 8 H 2.091168 2.415829 3.486718 4.102663 3.708627 9 C 3.089787 3.537166 2.533896 3.452004 2.734950 10 H 3.537166 4.218359 2.851750 3.798334 2.619771 11 C 3.709976 3.900694 3.575746 4.485393 3.921401 12 H 4.497380 4.763192 4.449220 5.424325 4.624160 13 H 3.835637 3.721283 3.879132 4.654853 4.468134 14 C 2.533896 2.851751 1.552592 2.159241 2.170624 15 H 2.734949 2.619772 2.170623 2.519218 3.060079 16 H 3.452004 3.798335 2.159241 2.413630 2.519218 6 7 8 9 10 6 C 0.000000 7 H 1.074972 0.000000 8 H 1.073336 1.824845 0.000000 9 C 3.709976 3.835637 4.497380 0.000000 10 H 3.900694 3.721283 4.763191 1.077381 0.000000 11 C 4.223215 4.499193 4.765238 1.315833 2.072959 12 H 4.765238 4.905353 5.220575 2.091169 2.415830 13 H 4.499192 4.996070 4.905352 2.093046 3.043221 14 C 3.575746 3.879133 4.449220 1.507875 2.195492 15 H 3.921400 4.468134 4.624158 2.138994 3.073683 16 H 4.485394 4.654853 5.424324 2.130692 2.528452 11 12 13 14 15 11 C 0.000000 12 H 1.073336 0.000000 13 H 1.074972 1.824845 0.000000 14 C 2.506767 3.486718 2.768133 0.000000 15 H 2.637789 3.708627 2.451645 1.084882 0.000000 16 H 3.200235 4.102663 3.516686 1.086745 1.751642 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 1.476166 -0.077350 0.455663 2 1 0 1.449344 -0.105851 1.532332 3 6 0 0.756323 1.087908 -0.174961 4 1 0 1.192942 2.016688 0.182458 5 1 0 0.878589 1.062784 -1.252638 6 6 0 2.101499 -1.027133 -0.206372 7 1 0 2.144921 -1.036309 -1.280427 8 1 0 2.593403 -1.837864 0.296415 9 6 0 -1.476166 -0.077350 -0.455663 10 1 0 -1.449343 -0.105850 -1.532332 11 6 0 -2.101499 -1.027133 0.206371 12 1 0 -2.593403 -1.837865 -0.296416 13 1 0 -2.144920 -1.036310 1.280426 14 6 0 -0.756323 1.087908 0.174961 15 1 0 -0.878589 1.062783 1.252638 16 1 0 -1.192942 2.016687 -0.182457 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5224300 2.2796628 1.8254427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2626777849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722989. 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(RHF) = -231.691569611 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16930 -11.16857 -11.16836 -11.15420 Alpha occ. eigenvalues -- -11.15420 -1.09877 -1.04751 -0.97659 -0.86531 Alpha occ. eigenvalues -- -0.75718 -0.75501 -0.64820 -0.63604 -0.60054 Alpha occ. eigenvalues -- -0.59486 -0.55607 -0.51961 -0.50212 -0.47237 Alpha occ. eigenvalues -- -0.46666 -0.36020 -0.35698 Alpha virt. eigenvalues -- 0.19204 0.19392 0.28432 0.29001 0.30607 Alpha virt. eigenvalues -- 0.32749 0.33149 0.35824 0.36372 0.37602 Alpha virt. eigenvalues -- 0.38453 0.38604 0.43672 0.50335 0.52771 Alpha virt. eigenvalues -- 0.59488 0.61902 0.84948 0.89723 0.93260 Alpha virt. eigenvalues -- 0.94305 0.95058 1.01886 1.02743 1.05449 Alpha virt. eigenvalues -- 1.08891 1.09174 1.11806 1.12263 1.14749 Alpha virt. eigenvalues -- 1.19775 1.22814 1.28156 1.30642 1.34602 Alpha virt. eigenvalues -- 1.34959 1.37087 1.40104 1.40352 1.44202 Alpha virt. eigenvalues -- 1.46269 1.48958 1.62504 1.63005 1.66690 Alpha virt. eigenvalues -- 1.71596 1.77895 1.97614 2.18153 2.27788 Alpha virt. eigenvalues -- 2.48279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267999 0.398284 0.268945 -0.048433 -0.049914 0.548260 2 H 0.398284 0.462481 -0.041346 -0.000457 0.002263 -0.040441 3 C 0.268945 -0.041346 5.459680 0.387630 0.391172 -0.078646 4 H -0.048433 -0.000457 0.387630 0.504524 -0.023305 0.000935 5 H -0.049914 0.002263 0.391172 -0.023305 0.500257 0.001880 6 C 0.548260 -0.040441 -0.078646 0.000935 0.001880 5.185780 7 H -0.054742 0.002328 -0.002005 0.000066 0.002348 0.399818 8 H -0.051180 -0.002170 0.002620 -0.000063 0.000054 0.396272 9 C 0.001029 0.000143 -0.091766 0.003913 -0.001516 0.000824 10 H 0.000143 0.000012 -0.000202 -0.000032 0.001929 0.000024 11 C 0.000824 0.000024 0.000738 -0.000048 0.000120 -0.000006 12 H 0.000008 0.000000 -0.000071 0.000001 0.000000 0.000009 13 H 0.000062 0.000033 -0.000007 0.000000 0.000006 0.000002 14 C -0.091766 -0.000202 0.246541 -0.044709 -0.041280 0.000738 15 H -0.001516 0.001929 -0.041280 -0.000972 0.002893 0.000120 16 H 0.003913 -0.000032 -0.044709 -0.001547 -0.000972 -0.000048 7 8 9 10 11 12 1 C -0.054742 -0.051180 0.001029 0.000143 0.000824 0.000008 2 H 0.002328 -0.002170 0.000143 0.000012 0.000024 0.000000 3 C -0.002005 0.002620 -0.091766 -0.000202 0.000738 -0.000071 4 H 0.000066 -0.000063 0.003913 -0.000032 -0.000048 0.000001 5 H 0.002348 0.000054 -0.001516 0.001929 0.000120 0.000000 6 C 0.399818 0.396272 0.000824 0.000024 -0.000006 0.000009 7 H 0.471479 -0.021810 0.000062 0.000033 0.000002 0.000000 8 H -0.021810 0.467729 0.000008 0.000000 0.000009 0.000000 9 C 0.000062 0.000008 5.268000 0.398284 0.548260 -0.051180 10 H 0.000033 0.000000 0.398284 0.462481 -0.040441 -0.002170 11 C 0.000002 0.000009 0.548260 -0.040441 5.185780 0.396272 12 H 0.000000 0.000000 -0.051180 -0.002170 0.396272 0.467729 13 H 0.000000 0.000000 -0.054742 0.002328 0.399818 -0.021810 14 C -0.000007 -0.000071 0.268945 -0.041346 -0.078646 0.002620 15 H 0.000006 0.000000 -0.049914 0.002263 0.001880 0.000054 16 H 0.000000 0.000001 -0.048433 -0.000457 0.000935 -0.000063 13 14 15 16 1 C 0.000062 -0.091766 -0.001516 0.003913 2 H 0.000033 -0.000202 0.001929 -0.000032 3 C -0.000007 0.246541 -0.041280 -0.044709 4 H 0.000000 -0.044709 -0.000972 -0.001547 5 H 0.000006 -0.041280 0.002893 -0.000972 6 C 0.000002 0.000738 0.000120 -0.000048 7 H 0.000000 -0.000007 0.000006 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.054742 0.268945 -0.049914 -0.048433 10 H 0.002328 -0.041346 0.002263 -0.000457 11 C 0.399818 -0.078646 0.001880 0.000935 12 H -0.021810 0.002620 0.000054 -0.000063 13 H 0.471479 -0.002005 0.002348 0.000066 14 C -0.002005 5.459681 0.391172 0.387630 15 H 0.002348 0.391172 0.500257 -0.023305 16 H 0.000066 0.387630 -0.023305 0.504524 Mulliken charges: 1 1 C -0.191917 2 H 0.217151 3 C -0.457296 4 H 0.222496 5 H 0.214064 6 C -0.415523 7 H 0.202422 8 H 0.208602 9 C -0.191917 10 H 0.217151 11 C -0.415522 12 H 0.208602 13 H 0.202422 14 C -0.457296 15 H 0.214064 16 H 0.222496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025234 3 C -0.020736 6 C -0.004498 9 C 0.025234 11 C -0.004498 14 C -0.020736 Electronic spatial extent (au): = 723.0634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3620 Z= 0.0000 Tot= 0.3620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0189 YY= -38.1841 ZZ= -36.2599 XY= 0.0000 XZ= -0.0617 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1979 YY= 0.6369 ZZ= 2.5610 XY= 0.0000 XZ= -0.0617 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8625 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.6736 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9527 YYZ= 0.0000 XYZ= 0.1604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.5690 YYYY= -259.2495 ZZZZ= -93.4083 XXXY= 0.0000 XXXZ= -1.5941 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.7340 ZZZY= 0.0000 XXYY= -133.3268 XXZZ= -116.4176 YYZZ= -61.3456 XXYZ= 0.0000 YYXZ= 3.0392 ZZXY= 0.0000 N-N= 2.192626777849D+02 E-N=-9.767872907986D+02 KE= 2.312751793387D+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 -0.000162006 -0.000385360 0.000098770 2 1 0.000023040 -0.000067908 0.000341423 3 6 -0.000016914 0.000000460 -0.000033570 4 1 0.000015783 -0.000031023 -0.000000211 5 1 -0.000008583 0.000001802 -0.000041512 6 6 -0.000029890 0.000393602 0.000029624 7 1 -0.000034687 0.000080798 -0.000354232 8 1 -0.000013861 0.000007653 0.000029717 9 6 0.000161969 -0.000385770 -0.000098784 10 1 -0.000022944 -0.000067938 -0.000341363 11 6 0.000030275 0.000393277 -0.000029373 12 1 0.000013594 0.000007991 -0.000029886 13 1 0.000034742 0.000080837 0.000354264 14 6 0.000016452 0.000000637 0.000033420 15 1 0.000008704 0.000001834 0.000041522 16 1 -0.000015674 -0.000030892 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393602 RMS 0.000158337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803252 RMS 0.000222408 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 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04156 Eigenvalues --- 0.04156 0.05428 0.05428 0.09181 0.09181 Eigenvalues --- 0.12729 0.12729 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21959 Eigenvalues --- 0.22000 0.22000 0.27432 0.31565 0.31565 Eigenvalues --- 0.35192 0.35192 0.35411 0.35411 0.36313 Eigenvalues --- 0.36313 0.36609 0.36609 0.36812 0.36812 Eigenvalues --- 0.62981 0.62981 RFO step: Lambda=-5.68017924D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02764212 RMS(Int)= 0.00024597 Iteration 2 RMS(Cart)= 0.00036021 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03595 -0.00034 0.00000 -0.00094 -0.00094 2.03502 R2 2.84947 0.00004 0.00000 0.00011 0.00011 2.84959 R3 2.48656 -0.00048 0.00000 -0.00075 -0.00075 2.48581 R4 2.05365 -0.00003 0.00000 -0.00009 -0.00009 2.05356 R5 2.05013 -0.00004 0.00000 -0.00012 -0.00012 2.05001 R6 2.93397 0.00024 0.00000 0.00087 0.00087 2.93484 R7 2.03140 -0.00036 0.00000 -0.00097 -0.00097 2.03043 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.03595 -0.00034 0.00000 -0.00094 -0.00094 2.03502 R10 2.48656 -0.00048 0.00000 -0.00076 -0.00076 2.48581 R11 2.84947 0.00004 0.00000 0.00011 0.00011 2.84959 R12 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R13 2.03140 -0.00036 0.00000 -0.00097 -0.00097 2.03043 R14 2.05013 -0.00004 0.00000 -0.00012 -0.00012 2.05001 R15 2.05365 -0.00003 0.00000 -0.00009 -0.00009 2.05356 A1 2.01142 0.00009 0.00000 0.00055 0.00055 2.01196 A2 2.08925 -0.00004 0.00000 -0.00026 -0.00027 2.08898 A3 2.18249 -0.00006 0.00000 -0.00024 -0.00025 2.18224 A4 1.90827 -0.00018 0.00000 -0.00106 -0.00106 1.90721 A5 1.92170 -0.00031 0.00000 -0.00073 -0.00073 1.92096 A6 1.95072 0.00080 0.00000 0.00401 0.00401 1.95473 A7 1.87677 0.00011 0.00000 -0.00071 -0.00071 1.87606 A8 1.89368 -0.00036 0.00000 -0.00248 -0.00248 1.89120 A9 1.91100 -0.00009 0.00000 0.00076 0.00076 1.91176 A10 2.12711 -0.00010 0.00000 -0.00060 -0.00060 2.12651 A11 2.12625 0.00007 0.00000 0.00047 0.00047 2.12672 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.08925 -0.00004 0.00000 -0.00026 -0.00027 2.08898 A14 2.01142 0.00009 0.00000 0.00055 0.00055 2.01196 A15 2.18249 -0.00006 0.00000 -0.00024 -0.00025 2.18224 A16 2.12625 0.00007 0.00000 0.00047 0.00047 2.12672 A17 2.12711 -0.00010 0.00000 -0.00060 -0.00060 2.12651 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95072 0.00080 0.00000 0.00401 0.00401 1.95473 A20 1.91100 -0.00009 0.00000 0.00076 0.00076 1.91176 A21 1.89368 -0.00036 0.00000 -0.00248 -0.00248 1.89120 A22 1.92170 -0.00031 0.00000 -0.00073 -0.00073 1.92096 A23 1.90827 -0.00018 0.00000 -0.00106 -0.00106 1.90721 A24 1.87677 0.00011 0.00000 -0.00071 -0.00071 1.87606 D1 1.03287 0.00011 0.00000 0.01705 0.01705 1.04992 D2 3.09113 -0.00005 0.00000 0.01512 0.01512 3.10625 D3 -1.06408 0.00017 0.00000 0.01831 0.01831 -1.04578 D4 -2.11703 0.00023 0.00000 0.02362 0.02362 -2.09341 D5 -0.05877 0.00006 0.00000 0.02169 0.02169 -0.03708 D6 2.06920 0.00028 0.00000 0.02487 0.02487 2.09407 D7 3.13510 0.00011 0.00000 0.00489 0.00489 3.13999 D8 -0.00234 0.00004 0.00000 0.00296 0.00296 0.00062 D9 0.00216 -0.00001 0.00000 -0.00195 -0.00195 0.00021 D10 -3.13528 -0.00007 0.00000 -0.00388 -0.00388 -3.13916 D11 -1.17576 0.00001 0.00000 0.01576 0.01576 -1.16000 D12 0.95835 0.00010 0.00000 0.01806 0.01806 0.97640 D13 3.00194 -0.00003 0.00000 0.01622 0.01622 3.01816 D14 3.00194 -0.00003 0.00000 0.01622 0.01622 3.01816 D15 -1.14713 0.00006 0.00000 0.01851 0.01852 -1.12862 D16 0.89646 -0.00007 0.00000 0.01668 0.01668 0.91314 D17 0.95835 0.00010 0.00000 0.01806 0.01806 0.97640 D18 3.09245 0.00018 0.00000 0.02035 0.02035 3.11281 D19 -1.14713 0.00006 0.00000 0.01851 0.01852 -1.12862 D20 -0.00234 0.00004 0.00000 0.00296 0.00296 0.00062 D21 3.13510 0.00011 0.00000 0.00489 0.00489 3.13999 D22 -3.13528 -0.00007 0.00000 -0.00388 -0.00388 -3.13916 D23 0.00216 -0.00001 0.00000 -0.00195 -0.00195 0.00021 D24 -1.06408 0.00017 0.00000 0.01831 0.01831 -1.04578 D25 3.09113 -0.00005 0.00000 0.01512 0.01512 3.10625 D26 1.03287 0.00011 0.00000 0.01705 0.01705 1.04992 D27 2.06920 0.00028 0.00000 0.02487 0.02487 2.09407 D28 -0.05877 0.00006 0.00000 0.02169 0.02169 -0.03708 D29 -2.11703 0.00023 0.00000 0.02362 0.02362 -2.09341 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.086774 0.001800 NO RMS Displacement 0.027575 0.001200 NO Predicted change in Energy=-2.863306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513669 -0.085256 -0.308509 2 1 0 -1.572102 -0.133014 -1.382746 3 6 0 -0.737397 1.084098 0.242747 4 1 0 -1.204468 2.009933 -0.082183 5 1 0 -0.762410 1.069389 1.327179 6 6 0 -2.098026 -1.013446 0.417683 7 1 0 -2.060404 -1.000397 1.491402 8 1 0 -2.637028 -1.826750 -0.029562 9 6 0 1.513635 -0.085845 0.308509 10 1 0 1.572050 -0.133624 1.382746 11 6 0 2.097631 -1.014263 -0.417682 12 1 0 2.636317 -1.827776 0.029564 13 1 0 2.060015 -1.001201 -1.491401 14 6 0 0.737819 1.083811 -0.242748 15 1 0 0.762826 1.069091 -1.327180 16 1 0 1.205250 2.009465 0.082181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076885 0.000000 3 C 1.507936 2.195523 0.000000 4 H 2.129941 2.533544 1.086695 0.000000 5 H 2.138474 3.073283 1.084820 1.751097 0.000000 6 C 1.315434 2.072029 2.506313 3.192043 2.636144 7 H 2.091909 3.041631 2.766696 3.502983 2.448627 8 H 2.091064 2.415351 3.486515 4.095746 3.707096 9 C 3.089543 3.519139 2.537762 3.454419 2.748206 10 H 3.519140 4.187319 2.848858 3.801304 2.626791 11 C 3.730477 3.895496 3.588408 4.490232 3.945375 12 H 4.513652 4.751592 4.461659 5.430666 4.650668 13 H 3.874197 3.736018 3.896313 4.659364 4.494198 14 C 2.537762 2.848858 1.553051 2.157768 2.171535 15 H 2.748206 2.626791 2.171535 2.511065 3.061367 16 H 3.454419 3.801304 2.157768 2.415317 2.511065 6 7 8 9 10 6 C 0.000000 7 H 1.074457 0.000000 8 H 1.073319 1.824468 0.000000 9 C 3.730477 3.874196 4.513651 0.000000 10 H 3.895496 3.736017 4.751592 1.076885 0.000000 11 C 4.278010 4.575374 4.819520 1.315434 2.072029 12 H 4.819520 4.988057 5.273677 2.091064 2.415350 13 H 4.575375 5.086744 4.988058 2.091909 3.041631 14 C 3.588408 3.896312 4.461659 1.507936 2.195523 15 H 3.945375 4.494198 4.650668 2.138474 3.073283 16 H 4.490232 4.659363 5.430666 2.129941 2.533544 11 12 13 14 15 11 C 0.000000 12 H 1.073319 0.000000 13 H 1.074457 1.824468 0.000000 14 C 2.506313 3.486515 2.766696 0.000000 15 H 2.636144 3.707096 2.448627 1.084820 0.000000 16 H 3.192043 4.095746 3.502983 1.086695 1.751097 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 1.474686 -0.086631 0.460022 2 1 0 1.424159 -0.134400 1.534660 3 6 0 0.758377 1.082874 -0.166899 4 1 0 1.190368 2.008619 0.203624 5 1 0 0.892942 1.068159 -1.243240 6 6 0 2.129316 -1.014935 -0.203360 7 1 0 2.200489 -1.001880 -1.275377 8 1 0 2.620161 -1.828344 0.296093 9 6 0 -1.474686 -0.086631 -0.460022 10 1 0 -1.424159 -0.134400 -1.534660 11 6 0 -2.129316 -1.014935 0.203360 12 1 0 -2.620162 -1.828344 -0.296093 13 1 0 -2.200490 -1.001879 1.275377 14 6 0 -0.758377 1.082874 0.166899 15 1 0 -0.892942 1.068159 1.243240 16 1 0 -1.190368 2.008619 -0.203624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5901559 2.2451027 1.8097980 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0263078929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002414 0.000000 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722903. 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(RHF) = -231.691612854 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0018 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 0.000063921 0.000119281 -0.000127997 2 1 0.000218660 -0.000144408 -0.000024788 3 6 0.000318166 -0.000002923 -0.000120429 4 1 -0.000060677 0.000069852 0.000015945 5 1 0.000119254 -0.000049716 0.000028319 6 6 -0.000237686 0.000049865 0.000102629 7 1 0.000065821 -0.000071122 0.000064492 8 1 -0.000018320 0.000029071 0.000005585 9 6 -0.000063837 0.000119335 0.000128032 10 1 -0.000218748 -0.000144323 0.000024788 11 6 0.000237716 0.000049767 -0.000102676 12 1 0.000018347 0.000029041 -0.000005566 13 1 -0.000065868 -0.000071099 -0.000064501 14 6 -0.000318214 -0.000002749 0.000120430 15 1 -0.000119253 -0.000049691 -0.000028324 16 1 0.000060715 0.000069818 -0.000015938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318214 RMS 0.000117321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463211 RMS 0.000089169 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.32D-05 DEPred=-2.86D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 5.0454D-01 2.6778D-01 Trust test= 1.51D+00 RLast= 8.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00139 0.00348 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03334 0.04130 Eigenvalues --- 0.04291 0.05425 0.05531 0.09217 0.09266 Eigenvalues --- 0.12754 0.12783 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.21843 0.21963 Eigenvalues --- 0.22000 0.23470 0.29591 0.31565 0.31632 Eigenvalues --- 0.35192 0.35229 0.35411 0.35426 0.36313 Eigenvalues --- 0.36417 0.36609 0.36810 0.36812 0.38648 Eigenvalues --- 0.62981 0.65815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.23493242D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07361 -1.07361 Iteration 1 RMS(Cart)= 0.05956430 RMS(Int)= 0.00138414 Iteration 2 RMS(Cart)= 0.00189900 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03502 0.00002 -0.00101 0.00027 -0.00074 2.03428 R2 2.84959 -0.00004 0.00012 -0.00029 -0.00017 2.84942 R3 2.48581 0.00017 -0.00081 0.00070 -0.00011 2.48570 R4 2.05356 0.00008 -0.00010 0.00049 0.00039 2.05395 R5 2.05001 0.00003 -0.00013 0.00017 0.00005 2.05006 R6 2.93484 -0.00046 0.00093 -0.00365 -0.00272 2.93212 R7 2.03043 0.00007 -0.00104 0.00054 -0.00051 2.02992 R8 2.02828 -0.00002 -0.00003 -0.00008 -0.00011 2.02817 R9 2.03502 0.00002 -0.00101 0.00027 -0.00074 2.03428 R10 2.48581 0.00017 -0.00081 0.00070 -0.00011 2.48570 R11 2.84959 -0.00004 0.00012 -0.00029 -0.00017 2.84942 R12 2.02828 -0.00002 -0.00003 -0.00008 -0.00011 2.02817 R13 2.03043 0.00007 -0.00104 0.00054 -0.00051 2.02992 R14 2.05001 0.00003 -0.00013 0.00017 0.00005 2.05006 R15 2.05356 0.00008 -0.00010 0.00049 0.00039 2.05395 A1 2.01196 0.00005 0.00059 0.00042 0.00100 2.01296 A2 2.08898 0.00005 -0.00029 0.00055 0.00025 2.08923 A3 2.18224 -0.00011 -0.00027 -0.00098 -0.00125 2.18099 A4 1.90721 0.00004 -0.00113 0.00127 0.00014 1.90736 A5 1.92096 -0.00002 -0.00079 -0.00042 -0.00122 1.91975 A6 1.95473 0.00004 0.00430 -0.00042 0.00388 1.95860 A7 1.87606 0.00002 -0.00076 0.00066 -0.00010 1.87595 A8 1.89120 -0.00005 -0.00266 -0.00019 -0.00285 1.88836 A9 1.91176 -0.00002 0.00081 -0.00084 -0.00003 1.91173 A10 2.12651 0.00004 -0.00064 0.00056 -0.00008 2.12643 A11 2.12672 -0.00002 0.00050 -0.00033 0.00017 2.12689 A12 2.02995 -0.00002 0.00014 -0.00024 -0.00009 2.02986 A13 2.08898 0.00005 -0.00029 0.00055 0.00025 2.08923 A14 2.01196 0.00005 0.00059 0.00042 0.00100 2.01296 A15 2.18224 -0.00011 -0.00027 -0.00098 -0.00125 2.18099 A16 2.12672 -0.00002 0.00050 -0.00033 0.00017 2.12689 A17 2.12651 0.00004 -0.00064 0.00056 -0.00008 2.12643 A18 2.02995 -0.00002 0.00014 -0.00024 -0.00009 2.02986 A19 1.95473 0.00004 0.00430 -0.00042 0.00388 1.95860 A20 1.91176 -0.00002 0.00081 -0.00084 -0.00003 1.91173 A21 1.89120 -0.00005 -0.00266 -0.00019 -0.00285 1.88836 A22 1.92096 -0.00002 -0.00079 -0.00042 -0.00122 1.91974 A23 1.90721 0.00004 -0.00114 0.00127 0.00014 1.90736 A24 1.87606 0.00002 -0.00076 0.00066 -0.00010 1.87595 D1 1.04992 0.00010 0.01831 0.03164 0.04995 1.09987 D2 3.10625 0.00014 0.01624 0.03296 0.04919 -3.12774 D3 -1.04578 0.00012 0.01965 0.03130 0.05095 -0.99483 D4 -2.09341 0.00008 0.02535 0.02829 0.05364 -2.03977 D5 -0.03708 0.00012 0.02328 0.02960 0.05289 0.01581 D6 2.09407 0.00010 0.02670 0.02794 0.05464 2.14871 D7 3.13999 -0.00009 0.00525 -0.00716 -0.00191 3.13808 D8 0.00062 -0.00004 0.00318 -0.00342 -0.00024 0.00038 D9 0.00021 -0.00007 -0.00209 -0.00366 -0.00576 -0.00555 D10 -3.13916 -0.00002 -0.00416 0.00008 -0.00409 3.13994 D11 -1.16000 0.00007 0.01692 0.02714 0.04406 -1.11595 D12 0.97640 0.00005 0.01939 0.02573 0.04511 1.02151 D13 3.01816 0.00004 0.01741 0.02595 0.04336 3.06152 D14 3.01816 0.00004 0.01741 0.02595 0.04336 3.06152 D15 -1.12862 0.00001 0.01988 0.02453 0.04441 -1.08421 D16 0.91314 0.00000 0.01791 0.02475 0.04266 0.95580 D17 0.97640 0.00005 0.01939 0.02573 0.04511 1.02151 D18 3.11281 0.00003 0.02185 0.02431 0.04617 -3.12421 D19 -1.12862 0.00001 0.01988 0.02453 0.04441 -1.08421 D20 0.00062 -0.00004 0.00318 -0.00342 -0.00024 0.00038 D21 3.13999 -0.00009 0.00525 -0.00716 -0.00191 3.13808 D22 -3.13916 -0.00002 -0.00416 0.00008 -0.00408 3.13995 D23 0.00021 -0.00007 -0.00209 -0.00367 -0.00576 -0.00555 D24 -1.04578 0.00012 0.01965 0.03130 0.05095 -0.99483 D25 3.10625 0.00014 0.01623 0.03296 0.04919 -3.12774 D26 1.04992 0.00010 0.01831 0.03165 0.04995 1.09987 D27 2.09407 0.00010 0.02670 0.02794 0.05464 2.14871 D28 -0.03708 0.00012 0.02328 0.02960 0.05289 0.01580 D29 -2.09341 0.00008 0.02536 0.02829 0.05364 -2.03977 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.171460 0.001800 NO RMS Displacement 0.059252 0.001200 NO Predicted change in Energy=-4.163427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507089 -0.108783 -0.294490 2 1 0 -1.517328 -0.208488 -1.366308 3 6 0 -0.738815 1.075228 0.236048 4 1 0 -1.206420 1.992192 -0.113064 5 1 0 -0.773281 1.084120 1.320309 6 6 0 -2.141569 -0.989758 0.448162 7 1 0 -2.151108 -0.925050 1.520356 8 1 0 -2.675375 -1.814879 0.016755 9 6 0 1.507047 -0.109370 0.294490 10 1 0 1.517247 -0.209077 1.366308 11 6 0 2.141184 -0.990592 -0.448160 12 1 0 2.674667 -1.815921 -0.016753 13 1 0 2.150747 -0.925889 -1.520355 14 6 0 0.739233 1.074941 -0.236049 15 1 0 0.773704 1.083818 -1.320310 16 1 0 1.207196 1.991722 0.113062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.507846 2.195804 0.000000 4 H 2.130121 2.551524 1.086902 0.000000 5 H 2.137538 3.072841 1.084845 1.751217 0.000000 6 C 1.315375 2.071801 2.505370 3.175138 2.633216 7 H 2.091583 3.041047 2.764984 3.474305 2.444421 8 H 2.091059 2.415456 3.485839 4.082704 3.704242 9 C 3.071142 3.451799 2.539800 3.456236 2.770671 10 H 3.451800 4.083606 2.831386 3.801644 2.630779 11 C 3.756474 3.852192 3.609730 4.496192 3.990742 12 H 4.525322 4.688065 4.480459 5.438183 4.699609 13 H 3.943371 3.740745 3.929249 4.665431 4.545267 14 C 2.539800 2.831385 1.551613 2.154540 2.170262 15 H 2.770672 2.630779 2.170262 2.490678 3.060398 16 H 3.456236 3.801643 2.154541 2.424186 2.490678 6 7 8 9 10 6 C 0.000000 7 H 1.074188 0.000000 8 H 1.073259 1.824135 0.000000 9 C 3.756474 3.943372 4.525323 0.000000 10 H 3.852194 3.740746 4.688067 1.076494 0.000000 11 C 4.375542 4.722618 4.908649 1.315375 2.071801 12 H 4.908648 5.142418 5.350147 2.091058 2.415455 13 H 4.722618 5.268006 5.142418 2.091583 3.041047 14 C 3.609730 3.929249 4.480459 1.507847 2.195804 15 H 3.990743 4.545268 4.699610 2.137538 3.072841 16 H 4.496192 4.665431 5.438184 2.130121 2.551525 11 12 13 14 15 11 C 0.000000 12 H 1.073259 0.000000 13 H 1.074188 1.824134 0.000000 14 C 2.505371 3.485839 2.764984 0.000000 15 H 2.633216 3.704242 2.444420 1.084845 0.000000 16 H 3.175138 4.082704 3.474306 1.086902 1.751217 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 1.462354 -0.108262 0.468508 2 1 0 1.347308 -0.207969 1.534183 3 6 0 0.761537 1.075899 -0.148111 4 1 0 1.185341 1.992771 0.253251 5 1 0 0.922417 1.084783 -1.220924 6 6 0 2.179066 -0.989361 -0.194969 7 1 0 2.313790 -0.924656 -1.258708 8 1 0 2.658667 -1.814586 0.295818 9 6 0 -1.462354 -0.108262 -0.468508 10 1 0 -1.347310 -0.207969 -1.534183 11 6 0 -2.179066 -0.989361 0.194969 12 1 0 -2.658667 -1.814586 -0.295818 13 1 0 -2.313790 -0.924656 1.258708 14 6 0 -0.761537 1.075899 0.148111 15 1 0 -0.922418 1.084784 1.220924 16 1 0 -1.185341 1.992771 -0.253251 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7223458 2.1934716 1.7868004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7644563185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.005672 0.000000 Ang= 0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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(RHF) = -231.691658003 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0018 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 0.000184094 0.000199763 -0.000202952 2 1 0.000127530 -0.000094262 -0.000253480 3 6 0.000307194 0.000164925 0.000054861 4 1 -0.000183143 0.000023356 0.000149700 5 1 0.000028785 -0.000040987 0.000064693 6 6 -0.000089408 -0.000258218 0.000002027 7 1 -0.000022385 -0.000023831 0.000310763 8 1 -0.000052281 0.000029217 -0.000030421 9 6 -0.000184148 0.000200073 0.000202987 10 1 -0.000127648 -0.000094167 0.000253421 11 6 0.000089077 -0.000257972 -0.000002234 12 1 0.000052539 0.000028898 0.000030565 13 1 0.000022375 -0.000023869 -0.000310788 14 6 -0.000306695 0.000164895 -0.000054747 15 1 -0.000028917 -0.000040997 -0.000064701 16 1 0.000183029 0.000023176 -0.000149693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310788 RMS 0.000153947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585642 RMS 0.000168316 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.51D-05 DEPred=-4.16D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7202D-01 Trust test= 1.08D+00 RLast= 2.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.00301 0.00662 0.01727 0.01866 Eigenvalues --- 0.03202 0.03202 0.03203 0.03341 0.04108 Eigenvalues --- 0.04285 0.05424 0.05544 0.09248 0.09349 Eigenvalues --- 0.12778 0.12906 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16112 0.21968 0.21970 Eigenvalues --- 0.22000 0.24944 0.29967 0.31565 0.31645 Eigenvalues --- 0.35192 0.35230 0.35411 0.35427 0.36313 Eigenvalues --- 0.36427 0.36609 0.36812 0.36813 0.40157 Eigenvalues --- 0.62981 0.67157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.42908403D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13485 -0.37959 0.24474 Iteration 1 RMS(Cart)= 0.00842946 RMS(Int)= 0.00001857 Iteration 2 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03428 0.00026 0.00013 0.00032 0.00045 2.03473 R2 2.84942 0.00010 -0.00005 0.00046 0.00041 2.84982 R3 2.48570 0.00041 0.00017 0.00026 0.00043 2.48613 R4 2.05395 0.00005 0.00008 0.00004 0.00011 2.05406 R5 2.05006 0.00006 0.00004 0.00012 0.00015 2.05021 R6 2.93212 -0.00026 -0.00058 -0.00005 -0.00063 2.93149 R7 2.02992 0.00031 0.00017 0.00040 0.00057 2.03049 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R9 2.03428 0.00026 0.00013 0.00032 0.00045 2.03473 R10 2.48570 0.00041 0.00017 0.00026 0.00043 2.48613 R11 2.84942 0.00010 -0.00005 0.00046 0.00040 2.84982 R12 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R13 2.02992 0.00031 0.00017 0.00040 0.00057 2.03049 R14 2.05006 0.00006 0.00004 0.00012 0.00015 2.05021 R15 2.05395 0.00005 0.00008 0.00004 0.00011 2.05406 A1 2.01296 -0.00002 0.00000 0.00007 0.00008 2.01304 A2 2.08923 0.00001 0.00010 -0.00012 -0.00002 2.08921 A3 2.18099 0.00000 -0.00011 0.00004 -0.00006 2.18093 A4 1.90736 0.00009 0.00028 -0.00038 -0.00010 1.90725 A5 1.91975 0.00019 0.00002 0.00001 0.00003 1.91977 A6 1.95860 -0.00059 -0.00046 -0.00119 -0.00165 1.95696 A7 1.87595 -0.00012 0.00016 -0.00058 -0.00042 1.87553 A8 1.88836 0.00032 0.00022 0.00157 0.00179 1.89015 A9 1.91173 0.00012 -0.00019 0.00061 0.00043 1.91215 A10 2.12643 0.00008 0.00014 0.00018 0.00031 2.12675 A11 2.12689 -0.00006 -0.00009 -0.00016 -0.00026 2.12663 A12 2.02986 -0.00002 -0.00005 -0.00001 -0.00005 2.02981 A13 2.08923 0.00001 0.00010 -0.00012 -0.00002 2.08921 A14 2.01296 -0.00002 0.00000 0.00007 0.00008 2.01304 A15 2.18099 0.00000 -0.00011 0.00004 -0.00006 2.18093 A16 2.12689 -0.00006 -0.00009 -0.00016 -0.00026 2.12663 A17 2.12643 0.00008 0.00014 0.00018 0.00031 2.12675 A18 2.02986 -0.00002 -0.00005 -0.00001 -0.00005 2.02981 A19 1.95860 -0.00059 -0.00046 -0.00119 -0.00165 1.95696 A20 1.91173 0.00012 -0.00019 0.00061 0.00043 1.91215 A21 1.88836 0.00032 0.00022 0.00157 0.00179 1.89015 A22 1.91974 0.00019 0.00002 0.00001 0.00003 1.91977 A23 1.90736 0.00009 0.00028 -0.00038 -0.00010 1.90725 A24 1.87595 -0.00012 0.00016 -0.00058 -0.00042 1.87553 D1 1.09987 0.00008 0.00256 0.01039 0.01295 1.11283 D2 -3.12774 0.00010 0.00293 0.00946 0.01240 -3.11534 D3 -0.99483 -0.00001 0.00239 0.00944 0.01183 -0.98300 D4 -2.03977 0.00004 0.00145 0.01140 0.01285 -2.02691 D5 0.01581 0.00006 0.00182 0.01047 0.01230 0.02810 D6 2.14871 -0.00005 0.00128 0.01045 0.01173 2.16044 D7 3.13808 -0.00003 -0.00145 0.00185 0.00039 3.13847 D8 0.00038 -0.00007 -0.00076 -0.00123 -0.00199 -0.00161 D9 -0.00555 0.00001 -0.00030 0.00079 0.00049 -0.00505 D10 3.13994 -0.00003 0.00040 -0.00228 -0.00188 3.13806 D11 -1.11595 -0.00001 0.00208 -0.00851 -0.00642 -1.12237 D12 1.02151 -0.00007 0.00166 -0.00887 -0.00721 1.01431 D13 3.06152 0.00003 0.00188 -0.00834 -0.00646 3.05506 D14 3.06152 0.00003 0.00188 -0.00834 -0.00646 3.05506 D15 -1.08421 -0.00003 0.00146 -0.00870 -0.00725 -1.09145 D16 0.95580 0.00007 0.00167 -0.00817 -0.00650 0.94930 D17 1.02151 -0.00007 0.00166 -0.00887 -0.00721 1.01431 D18 -3.12421 -0.00014 0.00124 -0.00923 -0.00799 -3.13220 D19 -1.08421 -0.00003 0.00146 -0.00870 -0.00725 -1.09145 D20 0.00038 -0.00007 -0.00076 -0.00123 -0.00199 -0.00161 D21 3.13808 -0.00003 -0.00145 0.00185 0.00039 3.13847 D22 3.13995 -0.00003 0.00040 -0.00228 -0.00189 3.13806 D23 -0.00555 0.00001 -0.00030 0.00079 0.00049 -0.00505 D24 -0.99483 -0.00001 0.00239 0.00944 0.01183 -0.98300 D25 -3.12774 0.00010 0.00293 0.00946 0.01240 -3.11534 D26 1.09987 0.00008 0.00256 0.01039 0.01295 1.11283 D27 2.14871 -0.00005 0.00128 0.01045 0.01173 2.16044 D28 0.01580 0.00006 0.00182 0.01047 0.01230 0.02810 D29 -2.03977 0.00004 0.00145 0.01140 0.01285 -2.02691 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.026758 0.001800 NO RMS Displacement 0.008438 0.001200 NO Predicted change in Energy=-5.473273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507500 -0.109673 -0.292570 2 1 0 -1.512151 -0.212171 -1.364403 3 6 0 -0.737578 1.072921 0.239348 4 1 0 -1.207542 1.990931 -0.103982 5 1 0 -0.767579 1.077727 1.323848 6 6 0 -2.149507 -0.986489 0.448934 7 1 0 -2.165266 -0.919008 1.521187 8 1 0 -2.685415 -1.809651 0.016342 9 6 0 1.507457 -0.110260 0.292571 10 1 0 1.512069 -0.212758 1.364403 11 6 0 2.149123 -0.987326 -0.448933 12 1 0 2.684710 -1.810696 -0.016340 13 1 0 2.164907 -0.919853 -1.521186 14 6 0 0.737995 1.072634 -0.239349 15 1 0 0.767998 1.077426 -1.323850 16 1 0 1.208316 1.990461 0.103980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076732 0.000000 3 C 1.508060 2.196234 0.000000 4 H 2.130276 2.556385 1.086961 0.000000 5 H 2.137805 3.073259 1.084926 1.751059 0.000000 6 C 1.315602 2.072192 2.505721 3.171442 2.633664 7 H 2.092223 3.041843 2.765716 3.467875 2.445286 8 H 2.091133 2.415563 3.486119 4.079584 3.704675 9 C 3.071214 3.445864 2.538293 3.455933 2.765978 10 H 3.445865 4.073363 2.824824 3.795877 2.619883 11 C 3.763723 3.852775 3.612671 4.500689 3.989278 12 H 4.532594 4.688944 4.482486 5.441477 4.696530 13 H 3.956319 3.747820 3.936375 4.674884 4.547969 14 C 2.538293 2.824823 1.551279 2.155622 2.170338 15 H 2.765978 2.619883 2.170338 2.495060 3.060768 16 H 3.455933 3.795877 2.155623 2.424792 2.495060 6 7 8 9 10 6 C 0.000000 7 H 1.074490 0.000000 8 H 1.073280 1.824379 0.000000 9 C 3.763723 3.956320 4.532594 0.000000 10 H 3.852776 3.747821 4.688946 1.076732 0.000000 11 C 4.391399 4.743415 4.925998 1.315602 2.072192 12 H 4.925998 5.165401 5.370225 2.091133 2.415563 13 H 4.743415 5.292111 5.165400 2.092223 3.041843 14 C 3.612671 3.936375 4.482486 1.508061 2.196234 15 H 3.989279 4.547969 4.696530 2.137805 3.073259 16 H 4.500689 4.674884 5.441477 2.130277 2.556385 11 12 13 14 15 11 C 0.000000 12 H 1.073279 0.000000 13 H 1.074490 1.824379 0.000000 14 C 2.505721 3.486119 2.765716 0.000000 15 H 2.633664 3.704675 2.445285 1.084926 0.000000 16 H 3.171442 4.079585 3.467875 1.086961 1.751059 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 1.462438 -0.109167 0.468364 2 1 0 1.340593 -0.211666 1.533258 3 6 0 0.760871 1.073576 -0.150641 4 1 0 1.187228 1.991495 0.245754 5 1 0 0.918600 1.078376 -1.224029 6 6 0 2.187267 -0.986109 -0.192246 7 1 0 2.329422 -0.918631 -1.255151 8 1 0 2.668241 -1.809375 0.300528 9 6 0 -1.462438 -0.109167 -0.468364 10 1 0 -1.340594 -0.211665 -1.533258 11 6 0 -2.187267 -0.986109 0.192246 12 1 0 -2.668241 -1.809374 -0.300528 13 1 0 -2.329421 -0.918631 1.255151 14 6 0 -0.760871 1.073576 0.150642 15 1 0 -0.918601 1.078376 1.224029 16 1 0 -1.187228 1.991495 -0.245753 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7474607 2.1837307 1.7824891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7024207820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000446 0.000000 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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(RHF) = -231.691665487 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0018 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 0.000039872 -0.000025248 -0.000007685 2 1 0.000076907 -0.000029954 -0.000067038 3 6 0.000193852 0.000147964 -0.000093199 4 1 -0.000078411 -0.000000187 0.000050087 5 1 0.000037786 -0.000026321 0.000002890 6 6 -0.000125660 -0.000007824 -0.000017756 7 1 0.000048433 -0.000044800 0.000079605 8 1 0.000020297 -0.000013659 -0.000007749 9 6 -0.000039907 -0.000025124 0.000007676 10 1 -0.000076954 -0.000029922 0.000067021 11 6 0.000125623 -0.000007768 0.000017711 12 1 -0.000020253 -0.000013740 0.000007781 13 1 -0.000048461 -0.000044805 -0.000079611 14 6 -0.000193665 0.000147950 0.000093242 15 1 -0.000037839 -0.000026310 -0.000002890 16 1 0.000078380 -0.000000251 -0.000050085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193852 RMS 0.000070714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283281 RMS 0.000077675 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.48D-06 DEPred=-5.47D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 8.4853D-01 1.4392D-01 Trust test= 1.37D+00 RLast= 4.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00136 0.00313 0.00662 0.01727 0.01856 Eigenvalues --- 0.03202 0.03202 0.03245 0.03503 0.04117 Eigenvalues --- 0.04336 0.05422 0.05520 0.09160 0.09237 Eigenvalues --- 0.12656 0.12769 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16095 0.21185 0.21965 Eigenvalues --- 0.22000 0.22586 0.28713 0.31565 0.31590 Eigenvalues --- 0.35192 0.35232 0.35411 0.35434 0.36313 Eigenvalues --- 0.36410 0.36609 0.36810 0.36812 0.37779 Eigenvalues --- 0.62981 0.65021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.76346721D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13997 0.00579 -0.49324 0.34749 Iteration 1 RMS(Cart)= 0.00246880 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03473 0.00007 0.00028 -0.00010 0.00018 2.03491 R2 2.84982 0.00007 -0.00001 0.00039 0.00038 2.85020 R3 2.48613 0.00010 0.00031 -0.00018 0.00013 2.48625 R4 2.05406 0.00002 0.00011 -0.00008 0.00003 2.05409 R5 2.05021 0.00000 0.00007 -0.00006 0.00001 2.05022 R6 2.93149 -0.00022 -0.00079 0.00016 -0.00063 2.93086 R7 2.03049 0.00008 0.00034 -0.00015 0.00020 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.03473 0.00007 0.00028 -0.00010 0.00018 2.03491 R10 2.48613 0.00010 0.00031 -0.00018 0.00013 2.48625 R11 2.84982 0.00007 -0.00001 0.00039 0.00038 2.85020 R12 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R13 2.03049 0.00008 0.00034 -0.00015 0.00020 2.03069 R14 2.05021 0.00000 0.00007 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00011 -0.00008 0.00003 2.05409 A1 2.01304 -0.00005 -0.00003 -0.00024 -0.00027 2.01277 A2 2.08921 0.00000 0.00013 -0.00018 -0.00004 2.08917 A3 2.18093 0.00005 -0.00010 0.00041 0.00031 2.18124 A4 1.90725 0.00006 0.00037 -0.00004 0.00033 1.90759 A5 1.91977 0.00009 0.00008 -0.00035 -0.00026 1.91951 A6 1.95696 -0.00028 -0.00106 -0.00038 -0.00144 1.95552 A7 1.87553 -0.00005 0.00017 -0.00022 -0.00004 1.87549 A8 1.89015 0.00016 0.00070 0.00102 0.00172 1.89187 A9 1.91215 0.00003 -0.00021 -0.00001 -0.00022 1.91194 A10 2.12675 0.00002 0.00024 -0.00013 0.00011 2.12686 A11 2.12663 -0.00002 -0.00017 0.00006 -0.00011 2.12652 A12 2.02981 0.00000 -0.00007 0.00007 0.00000 2.02981 A13 2.08921 0.00000 0.00013 -0.00018 -0.00004 2.08917 A14 2.01304 -0.00005 -0.00003 -0.00024 -0.00027 2.01277 A15 2.18093 0.00005 -0.00010 0.00041 0.00031 2.18124 A16 2.12663 -0.00002 -0.00017 0.00006 -0.00011 2.12652 A17 2.12675 0.00002 0.00024 -0.00013 0.00011 2.12686 A18 2.02981 0.00000 -0.00007 0.00007 0.00000 2.02981 A19 1.95696 -0.00028 -0.00106 -0.00038 -0.00144 1.95552 A20 1.91215 0.00003 -0.00021 -0.00001 -0.00022 1.91194 A21 1.89015 0.00016 0.00070 0.00102 0.00172 1.89187 A22 1.91977 0.00009 0.00008 -0.00035 -0.00026 1.91951 A23 1.90725 0.00006 0.00037 -0.00004 0.00033 1.90759 A24 1.87553 -0.00005 0.00017 -0.00022 -0.00004 1.87549 D1 1.11283 0.00003 0.00317 0.00108 0.00425 1.11707 D2 -3.11534 0.00006 0.00365 0.00058 0.00423 -3.11111 D3 -0.98300 -0.00003 0.00272 0.00006 0.00279 -0.98021 D4 -2.02691 0.00000 0.00141 0.00168 0.00309 -2.02383 D5 0.02810 0.00003 0.00189 0.00119 0.00308 0.03118 D6 2.16044 -0.00006 0.00096 0.00066 0.00163 2.16207 D7 3.13847 -0.00008 -0.00192 -0.00005 -0.00197 3.13650 D8 -0.00161 0.00000 -0.00134 0.00115 -0.00019 -0.00180 D9 -0.00505 -0.00004 -0.00009 -0.00067 -0.00076 -0.00582 D10 3.13806 0.00004 0.00049 0.00053 0.00101 3.13907 D11 -1.12237 0.00005 0.00005 0.00165 0.00170 -1.12067 D12 1.01431 -0.00001 -0.00071 0.00095 0.00024 1.01454 D13 3.05506 0.00004 -0.00022 0.00126 0.00104 3.05610 D14 3.05506 0.00004 -0.00022 0.00126 0.00104 3.05610 D15 -1.09145 -0.00002 -0.00097 0.00055 -0.00043 -1.09188 D16 0.94930 0.00004 -0.00049 0.00086 0.00038 0.94967 D17 1.01431 -0.00001 -0.00071 0.00095 0.00024 1.01454 D18 -3.13220 -0.00007 -0.00146 0.00024 -0.00123 -3.13343 D19 -1.09145 -0.00002 -0.00097 0.00055 -0.00043 -1.09188 D20 -0.00161 0.00000 -0.00134 0.00115 -0.00019 -0.00180 D21 3.13847 -0.00008 -0.00192 -0.00005 -0.00197 3.13650 D22 3.13806 0.00004 0.00049 0.00053 0.00101 3.13907 D23 -0.00505 -0.00004 -0.00009 -0.00067 -0.00076 -0.00582 D24 -0.98300 -0.00003 0.00272 0.00006 0.00279 -0.98021 D25 -3.11534 0.00006 0.00365 0.00058 0.00424 -3.11111 D26 1.11283 0.00003 0.00317 0.00108 0.00425 1.11707 D27 2.16044 -0.00006 0.00096 0.00067 0.00163 2.16207 D28 0.02810 0.00003 0.00189 0.00119 0.00308 0.03118 D29 -2.02691 0.00000 0.00141 0.00168 0.00309 -2.02383 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.009238 0.001800 NO RMS Displacement 0.002470 0.001200 NO Predicted change in Energy=-1.542594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505489 -0.109810 -0.292078 2 1 0 -1.507263 -0.214071 -1.363844 3 6 0 -0.737309 1.074267 0.239635 4 1 0 -1.209093 1.991678 -0.102845 5 1 0 -0.766577 1.078445 1.324162 6 6 0 -2.148076 -0.986479 0.449218 7 1 0 -2.165273 -0.918417 1.521517 8 1 0 -2.681722 -1.811030 0.016445 9 6 0 1.505446 -0.110396 0.292078 10 1 0 1.507180 -0.214656 1.363845 11 6 0 2.147692 -0.987315 -0.449217 12 1 0 2.681016 -1.812073 -0.016443 13 1 0 2.164915 -0.919261 -1.521516 14 6 0 0.737727 1.073979 -0.239636 15 1 0 0.766997 1.078146 -1.324164 16 1 0 1.209868 1.991207 0.102843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.508263 2.196313 0.000000 4 H 2.130707 2.558193 1.086975 0.000000 5 H 2.137797 3.073206 1.084930 1.751047 0.000000 6 C 1.315669 2.072306 2.506165 3.171100 2.634005 7 H 2.092435 3.042103 2.766422 3.467201 2.445968 8 H 2.091138 2.415539 3.486472 4.079638 3.704993 9 C 3.067078 3.439367 2.536953 3.455923 2.764169 10 H 3.439367 4.065361 2.821862 3.794368 2.616039 11 C 3.760378 3.846186 3.612183 4.501375 3.988133 12 H 4.527748 4.680896 4.481237 5.441410 4.694488 13 H 3.954566 3.742599 3.936840 4.676550 4.547787 14 C 2.536953 2.821861 1.550946 2.156616 2.169889 15 H 2.764169 2.616038 2.169889 2.496215 3.060307 16 H 3.455923 3.794368 2.156616 2.427691 2.496215 6 7 8 9 10 6 C 0.000000 7 H 1.074595 0.000000 8 H 1.073291 1.824478 0.000000 9 C 3.760378 3.954567 4.527748 0.000000 10 H 3.846187 3.742600 4.680897 1.076827 0.000000 11 C 4.388714 4.742384 4.921238 1.315669 2.072306 12 H 4.921238 5.162409 5.362839 2.091138 2.415539 13 H 4.742384 5.292503 5.162409 2.092435 3.042103 14 C 3.612184 3.936841 4.481237 1.508263 2.196313 15 H 3.988133 4.547787 4.694489 2.137797 3.073206 16 H 4.501375 4.676551 5.441410 2.130707 2.558193 11 12 13 14 15 11 C 0.000000 12 H 1.073291 0.000000 13 H 1.074595 1.824478 0.000000 14 C 2.506164 3.486472 2.766422 0.000000 15 H 2.634005 3.704993 2.445968 1.084930 0.000000 16 H 3.171101 4.079638 3.467201 1.086975 1.751047 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 1.460245 -0.109569 0.468431 2 1 0 1.334972 -0.213830 1.532853 3 6 0 0.760720 1.074657 -0.150544 4 1 0 1.188770 1.991976 0.245454 5 1 0 0.918308 1.078829 -1.223960 6 6 0 2.185984 -0.986363 -0.191508 7 1 0 2.330150 -0.918305 -1.254211 8 1 0 2.664422 -1.811018 0.301439 9 6 0 -1.460245 -0.109569 -0.468431 10 1 0 -1.334973 -0.213830 -1.532853 11 6 0 -2.185984 -0.986363 0.191508 12 1 0 -2.664422 -1.811018 -0.301439 13 1 0 -2.330150 -0.918305 1.254211 14 6 0 -0.760720 1.074657 0.150544 15 1 0 -0.918309 1.078829 1.223960 16 1 0 -1.188770 1.991976 -0.245454 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7425390 2.1871796 1.7841474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7383359594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000211 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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(RHF) = -231.691666987 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0018 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 -0.000023952 -0.000032460 -0.000009961 2 1 0.000007024 0.000009195 -0.000001579 3 6 0.000050242 0.000022586 0.000012590 4 1 0.000015216 -0.000014317 -0.000010551 5 1 0.000002158 0.000002100 0.000011807 6 6 0.000026415 -0.000000013 0.000005965 7 1 -0.000009137 0.000002134 -0.000003221 8 1 -0.000003387 0.000010760 -0.000001001 9 6 0.000023931 -0.000032462 0.000009950 10 1 -0.000007020 0.000009194 0.000001583 11 6 -0.000026414 -0.000000024 -0.000005957 12 1 0.000003389 0.000010774 0.000000995 13 1 0.000009141 0.000002130 0.000003219 14 6 -0.000050243 0.000022605 -0.000012580 15 1 -0.000002152 0.000002100 -0.000011808 16 1 -0.000015211 -0.000014302 0.000010548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050243 RMS 0.000016723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060168 RMS 0.000010589 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-06 DEPred=-1.54D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 8.4853D-01 3.8037D-02 Trust test= 9.73D-01 RLast= 1.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00140 0.00310 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03238 0.03531 0.04125 Eigenvalues --- 0.04666 0.05421 0.05457 0.09181 0.09227 Eigenvalues --- 0.12625 0.12760 0.15962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16057 0.19945 0.21963 Eigenvalues --- 0.22000 0.22428 0.27947 0.31565 0.31583 Eigenvalues --- 0.35192 0.35273 0.35411 0.35450 0.36313 Eigenvalues --- 0.36396 0.36609 0.36812 0.36817 0.37559 Eigenvalues --- 0.62981 0.65048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.84859539D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89387 0.13629 0.00249 -0.07396 0.04131 Iteration 1 RMS(Cart)= 0.00102183 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85020 0.00001 -0.00004 0.00009 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00002 2.48624 R4 2.05409 -0.00002 0.00002 -0.00005 -0.00003 2.05405 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.93086 -0.00006 -0.00008 -0.00016 -0.00024 2.93063 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03069 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00002 2.02821 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00002 2.48624 R11 2.85020 0.00001 -0.00004 0.00009 0.00005 2.85025 R12 2.02823 -0.00001 0.00000 -0.00001 -0.00002 2.02821 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03069 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05409 -0.00002 0.00002 -0.00005 -0.00003 2.05405 A1 2.01277 -0.00001 0.00004 -0.00010 -0.00006 2.01272 A2 2.08917 0.00001 0.00002 0.00005 0.00007 2.08924 A3 2.18124 0.00000 -0.00007 0.00005 -0.00002 2.18123 A4 1.90759 0.00000 0.00001 -0.00005 -0.00004 1.90755 A5 1.91951 0.00000 0.00002 0.00005 0.00007 1.91958 A6 1.95552 -0.00001 0.00006 -0.00011 -0.00004 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00007 1.87556 A8 1.89187 -0.00001 -0.00012 -0.00001 -0.00012 1.89174 A9 1.91194 0.00000 0.00000 0.00007 0.00007 1.91201 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.08917 0.00001 0.00002 0.00005 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00010 -0.00006 2.01272 A15 2.18124 0.00000 -0.00007 0.00005 -0.00002 2.18123 A16 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95552 -0.00001 0.00006 -0.00011 -0.00004 1.95548 A20 1.91194 0.00000 0.00000 0.00007 0.00007 1.91201 A21 1.89187 -0.00001 -0.00012 -0.00001 -0.00012 1.89174 A22 1.91951 0.00000 0.00002 0.00005 0.00007 1.91958 A23 1.90759 0.00000 0.00001 -0.00005 -0.00004 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00007 1.87556 D1 1.11707 -0.00001 0.00087 -0.00013 0.00074 1.11781 D2 -3.11111 0.00000 0.00091 -0.00007 0.00084 -3.11027 D3 -0.98021 0.00001 0.00097 -0.00002 0.00095 -0.97927 D4 -2.02383 -0.00001 0.00084 -0.00001 0.00082 -2.02300 D5 0.03118 0.00000 0.00087 0.00005 0.00092 0.03210 D6 2.16207 0.00001 0.00094 0.00010 0.00103 2.16311 D7 3.13650 0.00001 -0.00004 0.00025 0.00021 3.13671 D8 -0.00180 -0.00001 -0.00017 -0.00003 -0.00020 -0.00200 D9 -0.00582 0.00001 -0.00001 0.00013 0.00012 -0.00570 D10 3.13907 -0.00001 -0.00014 -0.00015 -0.00029 3.13879 D11 -1.12067 -0.00001 0.00041 0.00029 0.00071 -1.11996 D12 1.01454 0.00000 0.00048 0.00033 0.00082 1.01536 D13 3.05610 0.00000 0.00044 0.00043 0.00087 3.05696 D14 3.05610 0.00000 0.00044 0.00043 0.00087 3.05696 D15 -1.09188 0.00001 0.00051 0.00047 0.00098 -1.09090 D16 0.94967 0.00001 0.00047 0.00056 0.00103 0.95070 D17 1.01454 0.00000 0.00048 0.00033 0.00082 1.01536 D18 -3.13343 0.00000 0.00056 0.00037 0.00093 -3.13250 D19 -1.09188 0.00001 0.00051 0.00047 0.00098 -1.09090 D20 -0.00180 -0.00001 -0.00017 -0.00003 -0.00020 -0.00200 D21 3.13650 0.00001 -0.00004 0.00025 0.00021 3.13671 D22 3.13907 -0.00001 -0.00014 -0.00015 -0.00029 3.13879 D23 -0.00582 0.00001 -0.00001 0.00013 0.00012 -0.00570 D24 -0.98021 0.00001 0.00097 -0.00002 0.00095 -0.97927 D25 -3.11111 0.00000 0.00091 -0.00007 0.00084 -3.11027 D26 1.11707 -0.00001 0.00087 -0.00013 0.00074 1.11781 D27 2.16207 0.00001 0.00094 0.00010 0.00103 2.16311 D28 0.03118 0.00000 0.00087 0.00005 0.00092 0.03210 D29 -2.02383 -0.00001 0.00084 -0.00001 0.00082 -2.02300 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003007 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-4.238834D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505254 -0.110258 -0.291772 2 1 0 -1.506169 -0.215336 -1.363461 3 6 0 -0.737256 1.074122 0.239599 4 1 0 -1.209054 1.991313 -0.103393 5 1 0 -0.766626 1.078776 1.324138 6 6 0 -2.148660 -0.986137 0.449731 7 1 0 -2.166864 -0.917120 1.521950 8 1 0 -2.682324 -1.810777 0.017169 9 6 0 1.505211 -0.110844 0.291773 10 1 0 1.506085 -0.215920 1.363461 11 6 0 2.148276 -0.986974 -0.449730 12 1 0 2.681619 -1.811821 -0.017167 13 1 0 2.166506 -0.917965 -1.521949 14 6 0 0.737674 1.073835 -0.239600 15 1 0 0.767046 1.078476 -1.324139 16 1 0 1.209829 1.990842 0.103391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508289 2.196299 0.000000 4 H 2.130686 2.558387 1.086957 0.000000 5 H 2.137882 3.073245 1.084947 1.751089 0.000000 6 C 1.315660 2.072340 2.506170 3.170807 2.634098 7 H 2.092448 3.042140 2.766450 3.466716 2.446098 8 H 2.091100 2.415556 3.486461 4.079332 3.705075 9 C 3.066501 3.437896 2.536833 3.455786 2.764457 10 H 3.437896 4.063222 2.821321 3.794143 2.615913 11 C 3.760567 3.845165 3.612421 4.501312 3.988808 12 H 4.527762 4.679619 4.481439 5.441378 4.695215 13 H 3.955698 3.742639 3.937422 4.676602 4.548676 14 C 2.536834 2.821321 1.550821 2.156401 2.169843 15 H 2.764457 2.615913 2.169843 2.495689 3.060314 16 H 3.455786 3.794143 2.156401 2.427706 2.495689 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073283 1.824469 0.000000 9 C 3.760567 3.955699 4.527762 0.000000 10 H 3.845166 3.742640 4.679620 1.076828 0.000000 11 C 4.390067 4.744769 4.922534 1.315660 2.072340 12 H 4.922534 5.164993 5.364053 2.091100 2.415556 13 H 4.744768 5.295603 5.164993 2.092448 3.042140 14 C 3.612421 3.937422 4.481439 1.508289 2.196299 15 H 3.988808 4.548676 4.695215 2.137882 3.073245 16 H 4.501312 4.676602 5.441378 2.130686 2.558387 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506170 3.486461 2.766450 0.000000 15 H 2.634098 3.705075 2.446098 1.084947 0.000000 16 H 3.170807 4.079332 3.466716 1.086957 1.751089 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 1.459913 -0.109963 0.468520 2 1 0 1.333490 -0.215040 1.532725 3 6 0 0.760705 1.074567 -0.150296 4 1 0 1.188595 1.991666 0.246335 5 1 0 0.918706 1.079215 -1.223667 6 6 0 2.186680 -0.985967 -0.191320 7 1 0 2.332142 -0.916953 -1.253782 8 1 0 2.665020 -1.810710 0.301556 9 6 0 -1.459913 -0.109963 -0.468520 10 1 0 -1.333491 -0.215040 -1.532726 11 6 0 -2.186680 -0.985967 0.191320 12 1 0 -2.665020 -1.810710 -0.301556 13 1 0 -2.332141 -0.916954 1.253782 14 6 0 -0.760706 1.074567 0.150296 15 1 0 -0.918706 1.079215 1.223667 16 1 0 -1.188595 1.991666 -0.246335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447153 2.1865920 1.7839032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382293235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 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 -0.000015122 -0.000007914 0.000002849 2 1 0.000003611 0.000002779 0.000001352 3 6 0.000009588 0.000005581 -0.000002221 4 1 -0.000004261 -0.000001195 -0.000000564 5 1 -0.000001324 -0.000001390 -0.000002705 6 6 -0.000005438 0.000007166 -0.000000288 7 1 0.000002485 -0.000001809 -0.000001570 8 1 0.000002816 -0.000003216 0.000000086 9 6 0.000015121 -0.000007917 -0.000002851 10 1 -0.000003611 0.000002778 -0.000001350 11 6 0.000005447 0.000007166 0.000000291 12 1 -0.000002820 -0.000003215 -0.000000087 13 1 -0.000002487 -0.000001809 0.000001569 14 6 -0.000009590 0.000005579 0.000002222 15 1 0.000001323 -0.000001389 0.000002703 16 1 0.000004262 -0.000001197 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015122 RMS 0.000004967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010381 RMS 0.000003352 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.35D-08 DEPred=-4.24D-08 R= 7.90D-01 Trust test= 7.90D-01 RLast= 4.15D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00142 0.00314 0.00662 0.01727 0.01844 Eigenvalues --- 0.03202 0.03202 0.03266 0.03688 0.04125 Eigenvalues --- 0.04982 0.05421 0.05443 0.09226 0.09378 Eigenvalues --- 0.12661 0.12760 0.15488 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16090 0.20489 0.21963 Eigenvalues --- 0.22000 0.22737 0.28536 0.31565 0.32022 Eigenvalues --- 0.35192 0.35288 0.35411 0.35719 0.36313 Eigenvalues --- 0.36408 0.36609 0.36812 0.36873 0.37706 Eigenvalues --- 0.62981 0.65004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.73236419D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84864 0.15357 -0.00345 0.00527 -0.00403 Iteration 1 RMS(Cart)= 0.00007971 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85027 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R7 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85027 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90751 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.89174 0.00000 0.00001 0.00000 0.00001 1.89175 A9 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89174 0.00000 0.00001 0.00000 0.00001 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90751 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 1.11781 0.00000 0.00008 0.00005 0.00013 1.11794 D2 -3.11027 0.00000 0.00007 0.00003 0.00010 -3.11018 D3 -0.97927 0.00000 0.00005 0.00007 0.00012 -0.97914 D4 -2.02300 0.00000 0.00008 -0.00002 0.00007 -2.02294 D5 0.03210 0.00000 0.00007 -0.00003 0.00003 0.03214 D6 2.16311 0.00000 0.00005 0.00001 0.00006 2.16317 D7 3.13671 0.00000 -0.00004 -0.00004 -0.00009 3.13662 D8 -0.00200 0.00000 0.00003 0.00001 0.00004 -0.00196 D9 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D10 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D11 -1.11996 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D12 1.01536 0.00000 0.00007 -0.00008 -0.00001 1.01535 D13 3.05696 0.00000 0.00005 -0.00006 -0.00001 3.05696 D14 3.05696 0.00000 0.00005 -0.00006 -0.00001 3.05696 D15 -1.09090 0.00000 0.00004 -0.00003 0.00001 -1.09089 D16 0.95070 0.00000 0.00003 -0.00001 0.00001 0.95072 D17 1.01536 0.00000 0.00007 -0.00008 -0.00001 1.01535 D18 -3.13250 0.00000 0.00005 -0.00005 0.00000 -3.13250 D19 -1.09090 0.00000 0.00004 -0.00003 0.00001 -1.09089 D20 -0.00200 0.00000 0.00003 0.00001 0.00004 -0.00196 D21 3.13671 0.00000 -0.00004 -0.00004 -0.00009 3.13662 D22 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D23 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D24 -0.97927 0.00000 0.00005 0.00007 0.00012 -0.97915 D25 -3.11027 0.00000 0.00007 0.00003 0.00010 -3.11018 D26 1.11781 0.00000 0.00008 0.00005 0.00013 1.11794 D27 2.16311 0.00000 0.00005 0.00001 0.00006 2.16317 D28 0.03210 0.00000 0.00007 -0.00003 0.00003 0.03214 D29 -2.02300 0.00000 0.00008 -0.00002 0.00007 -2.02294 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.570680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3202 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7047 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9837 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4614 -DE/DX = 0.0 ! ! A8 A(4,3,14) 108.3889 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5499 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2994 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7047 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3202 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(3,14,15) 109.5499 -DE/DX = 0.0 ! ! A21 A(3,14,16) 108.3889 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9837 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4614 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0458 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2054 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -56.1078 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9095 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8393 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 123.9368 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 179.72 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.1143 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.3265 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 179.8391 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) -64.1689 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 58.176 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 175.1512 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) 175.1512 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -62.5039 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 54.4712 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) 58.176 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) -179.4791 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -62.5039 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.72 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8391 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3265 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) -56.1079 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -178.2054 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 64.0458 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) 123.9368 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 1.8393 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -115.9095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505254 -0.110258 -0.291772 2 1 0 -1.506169 -0.215336 -1.363461 3 6 0 -0.737256 1.074122 0.239599 4 1 0 -1.209054 1.991313 -0.103393 5 1 0 -0.766626 1.078776 1.324138 6 6 0 -2.148660 -0.986137 0.449731 7 1 0 -2.166864 -0.917120 1.521950 8 1 0 -2.682324 -1.810777 0.017169 9 6 0 1.505211 -0.110844 0.291773 10 1 0 1.506085 -0.215920 1.363461 11 6 0 2.148276 -0.986974 -0.449730 12 1 0 2.681619 -1.811821 -0.017167 13 1 0 2.166506 -0.917965 -1.521949 14 6 0 0.737674 1.073835 -0.239600 15 1 0 0.767046 1.078476 -1.324139 16 1 0 1.209829 1.990842 0.103391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508289 2.196299 0.000000 4 H 2.130686 2.558387 1.086957 0.000000 5 H 2.137882 3.073245 1.084947 1.751089 0.000000 6 C 1.315660 2.072340 2.506170 3.170807 2.634098 7 H 2.092448 3.042140 2.766450 3.466716 2.446098 8 H 2.091100 2.415556 3.486461 4.079332 3.705075 9 C 3.066501 3.437896 2.536833 3.455786 2.764457 10 H 3.437896 4.063222 2.821321 3.794143 2.615913 11 C 3.760567 3.845165 3.612421 4.501312 3.988808 12 H 4.527762 4.679619 4.481439 5.441378 4.695215 13 H 3.955698 3.742639 3.937422 4.676602 4.548676 14 C 2.536834 2.821321 1.550821 2.156401 2.169843 15 H 2.764457 2.615913 2.169843 2.495689 3.060314 16 H 3.455786 3.794143 2.156401 2.427706 2.495689 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073283 1.824469 0.000000 9 C 3.760567 3.955699 4.527762 0.000000 10 H 3.845166 3.742640 4.679620 1.076828 0.000000 11 C 4.390067 4.744769 4.922534 1.315660 2.072340 12 H 4.922534 5.164993 5.364053 2.091100 2.415556 13 H 4.744768 5.295603 5.164993 2.092448 3.042140 14 C 3.612421 3.937422 4.481439 1.508289 2.196299 15 H 3.988808 4.548676 4.695215 2.137882 3.073245 16 H 4.501312 4.676602 5.441378 2.130686 2.558387 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506170 3.486461 2.766450 0.000000 15 H 2.634098 3.705075 2.446098 1.084947 0.000000 16 H 3.170807 4.079332 3.466716 1.086957 1.751089 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 1.459913 -0.109963 0.468520 2 1 0 1.333490 -0.215040 1.532725 3 6 0 0.760705 1.074567 -0.150296 4 1 0 1.188595 1.991666 0.246335 5 1 0 0.918706 1.079215 -1.223667 6 6 0 2.186680 -0.985967 -0.191320 7 1 0 2.332142 -0.916953 -1.253782 8 1 0 2.665020 -1.810710 0.301556 9 6 0 -1.459913 -0.109963 -0.468520 10 1 0 -1.333491 -0.215040 -1.532726 11 6 0 -2.186680 -0.985967 0.191320 12 1 0 -2.665020 -1.810710 -0.301556 13 1 0 -2.332141 -0.916954 1.253782 14 6 0 -0.760706 1.074567 0.150296 15 1 0 -0.918706 1.079215 1.223667 16 1 0 -1.188595 1.991666 -0.246335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447153 2.1865920 1.7839032 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72968 1.76960 1.97845 2.18688 2.25559 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266749 0.398152 0.267076 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461018 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267076 -0.041260 5.458654 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501006 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187657 7 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090307 -0.000404 0.248417 -0.045026 -0.041199 0.000848 15 H -0.001258 0.001946 -0.041199 -0.001294 0.002908 0.000080 16 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 0.000696 0.000006 2 H 0.002328 -0.002165 0.000186 0.000019 0.000060 0.000001 3 C -0.001964 0.002631 -0.090307 -0.000404 0.000848 -0.000071 4 H 0.000080 -0.000064 0.003923 -0.000024 -0.000049 0.000001 5 H 0.002358 0.000056 -0.001258 0.001946 0.000080 0.000001 6 C 0.399978 0.396374 0.000696 0.000060 -0.000064 0.000004 7 H 0.472004 -0.021818 0.000027 0.000028 0.000000 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 0.000004 0.000000 9 C 0.000027 0.000006 5.266749 0.398152 0.549010 -0.051146 10 H 0.000028 0.000001 0.398152 0.461018 -0.040205 -0.002165 11 C 0.000000 0.000004 0.549010 -0.040205 5.187657 0.396374 12 H 0.000000 0.000000 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000000 -0.055068 0.002328 0.399978 -0.021818 14 C 0.000001 -0.000071 0.267076 -0.041260 -0.078349 0.002631 15 H 0.000004 0.000001 -0.050528 0.002267 0.001954 0.000056 16 H 0.000000 0.000001 -0.048813 -0.000154 0.000533 -0.000064 13 14 15 16 1 C 0.000027 -0.090307 -0.001258 0.003923 2 H 0.000028 -0.000404 0.001946 -0.000024 3 C 0.000001 0.248417 -0.041199 -0.045026 4 H 0.000000 -0.045026 -0.001294 -0.001409 5 H 0.000004 -0.041199 0.002908 -0.001294 6 C 0.000000 0.000848 0.000080 -0.000049 7 H 0.000000 0.000001 0.000004 0.000000 8 H 0.000000 -0.000071 0.000001 0.000001 9 C -0.055068 0.267076 -0.050528 -0.048813 10 H 0.002328 -0.041260 0.002267 -0.000154 11 C 0.399978 -0.078349 0.001954 0.000533 12 H -0.021818 0.002631 0.000056 -0.000064 13 H 0.472004 -0.001964 0.002358 0.000080 14 C -0.001964 5.458654 0.391223 0.387702 15 H 0.002358 0.391223 0.501006 -0.023223 16 H 0.000080 0.387702 -0.023223 0.503809 Mulliken charges: 1 1 C -0.190465 2 H 0.218209 3 C -0.457970 4 H 0.224009 5 H 0.213698 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218209 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.213698 16 H 0.224009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.007480 14 C -0.020263 Electronic spatial extent (au): = 735.8204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7338 YY= -38.3910 ZZ= -36.3679 XY= 0.0000 XZ= -0.6193 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9029 YY= 0.4399 ZZ= 2.4630 XY= 0.0000 XZ= -0.6193 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2404 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2179 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1592 YYYY= -250.2952 ZZZZ= -92.9468 XXXY= 0.0000 XXXZ= -8.4517 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2495 ZZZY= 0.0000 XXYY= -136.6660 XXZZ= -121.0242 YYZZ= -59.6699 XXYZ= 0.0000 YYXZ= 3.8723 ZZXY= 0.0000 N-N= 2.187382293235D+02 E-N=-9.757275385092D+02 KE= 2.312793230501D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|YQ711|02-Dec-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.505 2543512,-0.110258343,-0.2917723676|H,-1.5061687555,-0.2153359439,-1.36 34608047|C,-0.7372555505,1.0741221334,0.2395987214|H,-1.2090540665,1.9 913128781,-0.1033933897|H,-0.7666261731,1.0787761648,1.3241381797|C,-2 .1486600465,-0.9861372426,0.4497309581|H,-2.166863657,-0.9171195396,1. 5219499981|H,-2.6823239674,-1.8107768756,0.0171693764|C,1.5052113449,- 0.1108438009,0.2917725126|H,1.5060851167,-0.2159204,1.3634610799|C,2.1 482758208,-0.9869740325,-0.4497298913|H,2.6816188001,-1.8118208117,-0. 0171674235|H,2.1665060574,-0.9179647258,-1.5219490184|C,0.7376735335,1 .0738348933,-0.2395998623|H,0.7670459569,1.0784763086,-1.3241393238|H, 1.2098289373,1.9908423372,0.1033912551||Version=EM64W-G09RevD.01|State =1-A|HF=-231.691667|RMSD=5.845e-009|RMSF=4.967e-006|Dipole=0.0000292,0 .1497289,0.|Quadrupole=-2.2105794,0.3270479,1.8835315,0.0004939,0.0231 233,-0.0000032|PG=C01 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 13:30:40 2013.