Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74185/Gau-28913.inp -scrdir=/home/scan-user-1/run/74185/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28914. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 10-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4005024.cx1b/rwf --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 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; ------------------------------------------------------------ Cope rearrangement chair TS IRC final structure optimisation ------------------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.73102 1.08944 0.26232 H -1.20725 2.0174 -0.04287 H -0.72627 1.06595 1.34694 C -1.51897 -0.07724 -0.2778 C -2.06609 -1.02345 0.45483 H -1.61493 -0.10981 -1.35038 H -2.61305 -1.83522 0.0145 H -1.98702 -1.02848 1.52687 C 2.06691 -1.02178 -0.45484 H 2.61453 -1.83312 -0.01451 H 1.98785 -1.02688 -1.52687 C 1.51903 -0.07601 0.2778 C 0.73014 1.09003 -0.26231 H 1.61502 -0.10852 1.35038 H 1.20563 2.01837 0.04288 H 0.72541 1.06654 -1.34694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(1,13) 1.5525 estimate D2E/DX2 ! ! R5 R(4,5) 1.3158 estimate D2E/DX2 ! ! R6 R(4,6) 1.0774 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.075 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.5079 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0868 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5275 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3342 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.4944 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0987 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4957 estimate D2E/DX2 ! ! A6 A(4,1,13) 111.7811 estimate D2E/DX2 ! ! A7 A(1,4,5) 125.0448 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.2485 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.7052 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8254 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8743 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8254 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8742 estimate D2E/DX2 ! ! A16 A(9,12,13) 125.0448 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7052 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2485 estimate D2E/DX2 ! ! A19 A(1,13,12) 111.7811 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.4944 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.4957 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.3343 estimate D2E/DX2 ! ! A23 A(12,13,16) 110.0987 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.5275 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -121.0157 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.4338 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -3.095 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 177.3545 estimate D2E/DX2 ! ! D5 D(13,1,4,5) 118.8374 estimate D2E/DX2 ! ! D6 D(13,1,4,6) -60.7131 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 172.1732 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 51.5357 estimate D2E/DX2 ! ! D9 D(2,1,13,16) -65.5485 estimate D2E/DX2 ! ! D10 D(3,1,13,12) 55.0891 estimate D2E/DX2 ! ! D11 D(3,1,13,15) -65.5485 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 177.3674 estimate D2E/DX2 ! ! D13 D(4,1,13,12) -67.1892 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 172.1732 estimate D2E/DX2 ! ! D15 D(4,1,13,16) 55.0891 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.6642 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.1011 estimate D2E/DX2 ! ! D18 D(6,4,5,7) -0.1322 estimate D2E/DX2 ! ! D19 D(6,4,5,8) 179.633 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.6641 estimate D2E/DX2 ! ! D21 D(10,9,12,14) -0.1322 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.1011 estimate D2E/DX2 ! ! D23 D(11,9,12,14) 179.633 estimate D2E/DX2 ! ! D24 D(9,12,13,1) 118.8374 estimate D2E/DX2 ! ! D25 D(9,12,13,15) -121.0157 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -3.095 estimate D2E/DX2 ! ! D27 D(14,12,13,1) -60.7131 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 59.4338 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 177.3545 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 -0.731019 1.089444 0.262317 2 1 0 -1.207252 2.017402 -0.042872 3 1 0 -0.726272 1.065952 1.346939 4 6 0 -1.518972 -0.077236 -0.277800 5 6 0 -2.066085 -1.023447 0.454833 6 1 0 -1.614933 -0.109813 -1.350383 7 1 0 -2.613052 -1.835223 0.014501 8 1 0 -1.987024 -1.028479 1.526869 9 6 0 2.066909 -1.021783 -0.454835 10 1 0 2.614529 -1.833119 -0.014505 11 1 0 1.987851 -1.026876 -1.526871 12 6 0 1.519034 -0.076013 0.277800 13 6 0 0.730142 1.090033 -0.262314 14 1 0 1.615021 -0.108515 1.350383 15 1 0 1.205628 2.018374 0.042876 16 1 0 0.725414 1.066539 -1.346937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086759 0.000000 3 H 1.084887 1.751620 0.000000 4 C 1.507892 2.130697 2.138932 0.000000 5 C 2.506745 3.198760 2.637525 1.315826 0.000000 6 H 2.195523 2.529987 3.073709 1.077360 2.072938 7 H 3.486709 4.101498 3.708389 2.091165 1.073334 8 H 2.768075 3.514189 2.451227 2.093028 1.074959 9 C 3.577707 4.486256 3.925161 3.712419 4.231919 10 H 4.450921 5.425249 4.628077 4.498698 4.773258 11 H 3.882301 4.656025 4.472715 3.841849 4.512378 12 C 2.534022 3.452224 2.736520 3.088393 3.712418 13 C 1.552491 2.159089 2.170580 2.534023 3.577706 14 H 2.850070 3.798145 2.619358 3.531837 3.897390 15 H 2.159089 2.414403 2.517921 3.452225 4.486256 16 H 2.170581 2.517921 3.060124 2.736520 3.925160 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043186 1.824830 0.000000 9 C 3.897391 4.773258 4.512379 0.000000 10 H 4.758435 5.227662 4.919102 1.073333 0.000000 11 H 3.721855 4.919102 5.012481 1.074959 1.824830 12 C 3.531837 4.498698 3.841849 1.315827 2.091165 13 C 2.850070 4.450921 3.882301 2.506746 3.486709 14 H 4.210314 4.758435 3.721856 2.072938 2.415822 15 H 3.798146 5.425249 4.656026 3.198762 4.101499 16 H 2.619359 4.628076 4.472715 2.637526 3.708389 11 12 13 14 15 11 H 0.000000 12 C 2.093028 0.000000 13 C 2.768075 1.507892 0.000000 14 H 3.043186 1.077360 2.195523 0.000000 15 H 3.514189 2.130697 1.086759 2.529987 0.000000 16 H 2.451226 2.138932 1.084888 3.073709 1.751621 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 0.756608 1.087299 -0.173501 2 1 0 1.192763 2.015448 0.186155 3 1 0 0.880990 1.063806 -1.250978 4 6 0 1.475144 -0.079065 0.456610 5 6 0 2.105941 -1.025055 -0.205657 6 1 0 1.442783 -0.111604 1.532992 7 1 0 2.596939 -1.836611 0.296681 8 1 0 2.155033 -1.030117 -1.279483 9 6 0 -2.105942 -1.025055 0.205657 10 1 0 -2.596939 -1.836611 -0.296681 11 1 0 -2.155032 -1.030118 1.279482 12 6 0 -1.475144 -0.079064 -0.456610 13 6 0 -0.756607 1.087299 0.173501 14 1 0 -1.442782 -0.111603 -1.532992 15 1 0 -1.192763 2.015449 -0.186153 16 1 0 -0.880990 1.063805 1.250979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5327700 2.2747790 1.8233679 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2352495214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691578904 A.U. after 11 cycles Convg = 0.4440D-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 -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77845 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.387635 0.391173 0.268844 -0.078620 -0.041344 2 H 0.387635 0.504488 -0.023300 -0.048455 0.000915 -0.000441 3 H 0.391173 -0.023300 0.500306 -0.049950 0.001887 0.002264 4 C 0.268844 -0.048455 -0.049950 5.267895 0.548312 0.398272 5 C -0.078620 0.000915 0.001887 0.548312 5.185863 -0.040426 6 H -0.041344 -0.000441 0.002264 0.398272 -0.040426 0.462422 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396278 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054759 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000818 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091708 0.003914 -0.001501 0.001075 0.000818 0.000144 13 C 0.246645 -0.044728 -0.041275 -0.091708 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044728 -0.001539 -0.000989 0.003914 -0.000048 -0.000032 16 H -0.041275 -0.000989 0.002894 -0.001501 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091708 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001501 4 C -0.051179 -0.054759 0.000818 0.000007 0.000060 0.001075 5 C 0.396278 0.399826 -0.000011 0.000009 0.000002 0.000818 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467699 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471517 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185863 0.396277 0.399826 0.548312 10 H 0.000000 0.000000 0.396277 0.467699 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471517 -0.054759 12 C 0.000007 0.000060 0.548312 -0.051179 -0.054759 5.267895 13 C -0.000071 -0.000006 -0.078619 0.002621 -0.002003 0.268843 14 H 0.000000 0.000032 -0.040426 -0.002170 0.002328 0.398271 15 H 0.000001 0.000000 0.000915 -0.000063 0.000067 -0.048455 16 H 0.000000 0.000006 0.001887 0.000054 0.002350 -0.049950 13 14 15 16 1 C 0.246645 -0.000211 -0.044728 -0.041275 2 H -0.044728 -0.000032 -0.001539 -0.000989 3 H -0.041275 0.001932 -0.000989 0.002894 4 C -0.091708 0.000144 0.003914 -0.001501 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078619 -0.040426 0.000915 0.001887 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268843 0.398271 -0.048455 -0.049950 13 C 5.459646 -0.041344 0.387636 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387636 -0.000441 0.504488 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500306 Mulliken atomic charges: 1 1 C -0.457340 2 H 0.222575 3 H 0.214034 4 C -0.191789 5 C -0.415689 6 H 0.217192 7 H 0.208625 8 H 0.202392 9 C -0.415689 10 H 0.208625 11 H 0.202392 12 C -0.191789 13 C -0.457340 14 H 0.217192 15 H 0.222575 16 H 0.214033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025403 5 C -0.004672 9 C -0.004672 12 C 0.025403 13 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.7057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0071 YY= -38.1961 ZZ= -36.2616 XY= 0.0000 XZ= -0.0933 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1855 YY= 0.6255 ZZ= 2.5600 XY= 0.0000 XZ= -0.0933 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8841 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7081 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= 0.1385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8536 YYYY= -258.7972 ZZZZ= -93.3982 XXXY= 0.0000 XXXZ= -1.9663 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.8204 ZZZY= 0.0000 XXYY= -133.4817 XXZZ= -116.6392 YYZZ= -61.2678 XXYZ= 0.0000 YYXZ= 3.0798 ZZXY= 0.0000 N-N= 2.192352495214D+02 E-N=-9.767317791401D+02 KE= 2.312753272036D+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 -0.000017082 0.000000224 -0.000031800 2 1 0.000015098 -0.000029860 -0.000000425 3 1 -0.000009138 0.000001609 -0.000039641 4 6 -0.000153949 -0.000369425 0.000099006 5 6 -0.000028334 0.000377088 0.000028531 6 1 0.000028316 -0.000063911 0.000328474 7 1 -0.000012330 0.000007963 0.000029096 8 1 -0.000039578 0.000076286 -0.000340709 9 6 0.000027060 0.000378624 -0.000028075 10 1 0.000012497 0.000007723 -0.000028903 11 1 0.000039602 0.000076253 0.000340741 12 6 0.000155030 -0.000370585 -0.000099414 13 6 0.000017146 0.000000355 0.000030880 14 1 -0.000028207 -0.000063952 -0.000328492 15 1 -0.000015202 -0.000030065 0.000000452 16 1 0.000009071 0.000001673 0.000040279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378624 RMS 0.000152256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000772265 RMS 0.000213771 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 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.22721273D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02649854 RMS(Int)= 0.00022580 Iteration 2 RMS(Cart)= 0.00033068 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R2 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.93378 0.00023 0.00000 0.00083 0.00083 2.93462 R5 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R6 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R7 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R8 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R9 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R10 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A2 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A3 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A4 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A5 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A6 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A7 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A8 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A11 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02994 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A15 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A16 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A17 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A18 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A20 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -2.11212 0.00022 0.00000 0.02266 0.02266 -2.08946 D2 1.03731 0.00011 0.00000 0.01636 0.01636 1.05367 D3 -0.05402 0.00006 0.00000 0.02081 0.02081 -0.03321 D4 3.09542 -0.00005 0.00000 0.01451 0.01451 3.10993 D5 2.07410 0.00027 0.00000 0.02386 0.02386 2.09797 D6 -1.05964 0.00016 0.00000 0.01756 0.01756 -1.04208 D7 3.00499 -0.00003 0.00000 0.01553 0.01553 3.02052 D8 0.89947 -0.00006 0.00000 0.01597 0.01597 0.91544 D9 -1.14404 0.00006 0.00000 0.01774 0.01774 -1.12630 D10 0.96149 0.00009 0.00000 0.01730 0.01730 0.97878 D11 -1.14404 0.00006 0.00000 0.01774 0.01774 -1.12630 D12 3.09564 0.00018 0.00000 0.01950 0.01951 3.11515 D13 -1.17267 0.00001 0.00000 0.01509 0.01509 -1.15758 D14 3.00499 -0.00003 0.00000 0.01553 0.01553 3.02052 D15 0.96149 0.00009 0.00000 0.01730 0.01730 0.97878 D16 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D17 0.00176 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D18 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D19 3.13519 0.00010 0.00000 0.00469 0.00468 3.13987 D20 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D21 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D22 0.00176 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D23 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D24 2.07410 0.00027 0.00000 0.02386 0.02386 2.09797 D25 -2.11212 0.00022 0.00000 0.02266 0.02266 -2.08946 D26 -0.05402 0.00006 0.00000 0.02081 0.02081 -0.03321 D27 -1.05964 0.00016 0.00000 0.01756 0.01756 -1.04208 D28 1.03732 0.00011 0.00000 0.01636 0.01636 1.05367 D29 3.09542 -0.00005 0.00000 0.01451 0.01451 3.10993 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082531 0.001800 NO RMS Displacement 0.026436 0.001200 NO Predicted change in Energy=-2.633256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732227 1.083303 0.259582 2 1 0 -1.207543 2.008346 -0.055553 3 1 0 -0.732374 1.069786 1.344325 4 6 0 -1.519863 -0.087420 -0.272347 5 6 0 -2.090004 -1.012984 0.468370 6 1 0 -1.599921 -0.138485 -1.345034 7 1 0 -2.638412 -1.827299 0.034608 8 1 0 -2.030697 -0.996680 1.541071 9 6 0 2.090819 -1.011300 -0.468372 10 1 0 2.639882 -1.825174 -0.034611 11 1 0 2.031499 -0.995041 -1.541073 12 6 0 1.519933 -0.086197 0.272347 13 6 0 0.731355 1.083892 -0.259580 14 1 0 1.600032 -0.137200 1.345034 15 1 0 1.205926 2.009317 0.055557 16 1 0 0.731513 1.070378 -1.344323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086710 0.000000 3 H 1.084827 1.751096 0.000000 4 C 1.507949 2.129972 2.138432 0.000000 5 C 2.506307 3.190873 2.635979 1.315443 0.000000 6 H 2.195553 2.534878 3.073306 1.076882 2.072044 7 H 3.486511 4.094837 3.706945 2.091065 1.073317 8 H 2.766689 3.500996 2.448394 2.091934 1.074463 9 C 3.589828 4.490866 3.948064 3.732158 4.284480 10 H 4.462836 5.431298 4.653425 4.514398 4.825398 11 H 3.898725 4.660311 4.497558 3.878868 4.585300 12 C 2.537739 3.454526 2.749240 3.088211 3.732158 13 C 1.552932 2.157676 2.171453 2.537738 3.589828 14 H 2.847326 3.800985 2.626201 3.514562 3.892545 15 H 2.157676 2.416025 2.510109 3.454526 4.490866 16 H 2.171453 2.510109 3.061338 2.749240 3.948064 6 7 8 9 10 6 H 0.000000 7 H 2.415361 0.000000 8 H 3.041656 1.824466 0.000000 9 C 3.892545 4.825398 4.585300 0.000000 10 H 4.747427 5.278748 4.998349 1.073317 0.000000 11 H 3.736219 4.998349 5.099123 1.074463 1.824467 12 C 3.514561 4.514398 3.878868 1.315443 2.091065 13 C 2.847326 4.462837 3.898725 2.506306 3.486511 14 H 4.180451 4.747427 3.736219 2.072044 2.415361 15 H 3.800985 5.431298 4.660311 3.190873 4.094837 16 H 2.626201 4.653426 4.497558 2.635980 3.706945 11 12 13 14 15 11 H 0.000000 12 C 2.091934 0.000000 13 C 2.766689 1.507949 0.000000 14 H 3.041656 1.076882 2.195553 0.000000 15 H 3.500995 2.129972 1.086710 2.534878 0.000000 16 H 2.448394 2.138432 1.084827 3.073306 1.751096 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 0.758550 1.082430 -0.165834 2 1 0 1.190261 2.007664 0.206332 3 1 0 0.894630 1.068914 -1.242008 4 6 0 1.473790 -0.087976 0.460658 5 6 0 2.132626 -1.013310 -0.202730 6 1 0 1.418819 -0.139010 1.534925 7 1 0 2.622682 -1.827405 0.296374 8 1 0 2.208200 -0.997028 -1.274409 9 6 0 -2.132626 -1.013310 0.202731 10 1 0 -2.622681 -1.827405 -0.296374 11 1 0 -2.208200 -0.997028 1.274409 12 6 0 -1.473790 -0.087976 -0.460658 13 6 0 -0.758551 1.082430 0.165834 14 1 0 -1.418820 -0.139010 -1.534925 15 1 0 -1.190261 2.007664 -0.206332 16 1 0 -0.894630 1.068914 1.242008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983800 2.2416770 1.8083285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0088705465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691618531 A.U. after 10 cycles Convg = 0.7590D-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 0.000301476 -0.000002100 -0.000120444 2 1 -0.000057791 0.000066642 0.000017015 3 1 0.000114839 -0.000047422 0.000024281 4 6 0.000057758 0.000115016 -0.000127421 5 6 -0.000224599 0.000047082 0.000103638 6 1 0.000208822 -0.000138874 -0.000027449 7 1 -0.000017719 0.000027977 0.000005422 8 1 0.000064694 -0.000068160 0.000060720 9 6 0.000224648 0.000047182 -0.000103777 10 1 0.000017713 0.000027956 -0.000005466 11 1 -0.000064621 -0.000068281 -0.000060712 12 6 -0.000057910 0.000115056 0.000127568 13 6 -0.000301517 -0.000002221 0.000120470 14 1 -0.000208759 -0.000138998 0.000027432 15 1 0.000057754 0.000066711 -0.000016998 16 1 -0.000114787 -0.000047567 -0.000024278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301517 RMS 0.000112375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443208 RMS 0.000085253 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.96D-05 DEPred=-2.63D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5678D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29577 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38612 Eigenvalues --- 0.62983 0.65774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81642019D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04727 -1.04727 Iteration 1 RMS(Cart)= 0.05559095 RMS(Int)= 0.00120681 Iteration 2 RMS(Cart)= 0.00165553 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R2 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.93462 -0.00044 0.00087 -0.00345 -0.00257 2.93204 R5 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R6 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R7 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R8 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R9 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R10 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R13 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R14 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A2 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A3 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A4 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A5 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A6 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A7 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A8 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A10 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A11 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A12 2.02994 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A14 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A15 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A16 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A17 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A20 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 -2.08946 0.00008 0.02373 0.02646 0.05019 -2.03927 D2 1.05367 0.00009 0.01713 0.02973 0.04686 1.10053 D3 -0.03321 0.00011 0.02179 0.02772 0.04951 0.01630 D4 3.10993 0.00013 0.01519 0.03098 0.04617 -3.12708 D5 2.09797 0.00009 0.02499 0.02612 0.05111 2.14908 D6 -1.04208 0.00011 0.01839 0.02939 0.04778 -0.99430 D7 3.02052 0.00003 0.01627 0.02410 0.04037 3.06089 D8 0.91544 0.00000 0.01673 0.02297 0.03971 0.95515 D9 -1.12630 0.00001 0.01858 0.02275 0.04133 -1.08496 D10 0.97878 0.00004 0.01811 0.02388 0.04199 1.02078 D11 -1.12630 0.00001 0.01858 0.02275 0.04133 -1.08496 D12 3.11515 0.00002 0.02043 0.02253 0.04296 -3.12507 D13 -1.15758 0.00006 0.01580 0.02523 0.04103 -1.11656 D14 3.02052 0.00003 0.01627 0.02410 0.04037 3.06089 D15 0.97878 0.00004 0.01812 0.02388 0.04199 1.02078 D16 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D17 -0.00011 -0.00007 -0.00197 -0.00345 -0.00541 -0.00553 D18 0.00053 -0.00004 0.00297 -0.00329 -0.00032 0.00021 D19 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D20 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D21 0.00053 -0.00004 0.00298 -0.00329 -0.00032 0.00021 D22 -0.00011 -0.00007 -0.00197 -0.00345 -0.00541 -0.00553 D23 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D24 2.09797 0.00009 0.02499 0.02612 0.05111 2.14908 D25 -2.08946 0.00008 0.02373 0.02646 0.05019 -2.03927 D26 -0.03321 0.00011 0.02179 0.02772 0.04951 0.01630 D27 -1.04208 0.00011 0.01839 0.02939 0.04778 -0.99430 D28 1.05367 0.00009 0.01713 0.02973 0.04686 1.10053 D29 3.10993 0.00013 0.01519 0.03098 0.04617 -3.12708 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158846 0.001800 NO RMS Displacement 0.055318 0.001200 NO Predicted change in Energy=-3.706070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733660 1.074995 0.253419 2 1 0 -1.210020 1.991771 -0.084170 3 1 0 -0.742537 1.083435 1.338201 4 6 0 -1.513406 -0.109374 -0.259349 5 6 0 -2.130020 -0.990831 0.497674 6 1 0 -1.548317 -0.208992 -1.330680 7 1 0 -2.673234 -1.816164 0.078591 8 1 0 -2.114755 -0.926321 1.569841 9 6 0 2.130817 -0.989114 -0.497676 10 1 0 2.674696 -1.814011 -0.078594 11 1 0 2.115500 -0.924615 -1.569843 12 6 0 1.513494 -0.108156 0.259349 13 6 0 0.732794 1.075586 -0.253417 14 1 0 1.548486 -0.207748 1.330679 15 1 0 1.208416 1.992744 0.084175 16 1 0 0.741665 1.084035 -1.338198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086905 0.000000 3 H 1.084851 1.751215 0.000000 4 C 1.507867 2.130150 2.137568 0.000000 5 C 2.505418 3.175036 2.633281 1.315395 0.000000 6 H 2.195827 2.551781 3.072877 1.076518 2.071841 7 H 3.485874 4.082628 3.704306 2.091062 1.073260 8 H 2.765078 3.474127 2.444536 2.091641 1.074215 9 C 3.609697 4.496427 3.990247 3.756475 4.375552 10 H 4.480343 5.438292 4.698934 4.525335 4.908666 11 H 3.929432 4.666006 4.545037 3.943472 4.722653 12 C 2.539602 3.456186 2.770106 3.071021 3.756475 13 C 1.551570 2.154662 2.170233 2.539602 3.609698 14 H 2.830920 3.801189 2.629828 3.451528 3.852080 15 H 2.154661 2.424288 2.491113 3.456186 4.496427 16 H 2.170233 2.491113 3.060387 2.770105 3.990247 6 7 8 9 10 6 H 0.000000 7 H 2.415468 0.000000 8 H 3.041123 1.824156 0.000000 9 C 3.852079 4.908666 4.722653 0.000000 10 H 4.688031 5.350240 5.142390 1.073260 0.000000 11 H 3.740705 5.142390 5.268081 1.074215 1.824156 12 C 3.451528 4.525335 3.943472 1.315394 2.091061 13 C 2.830919 4.480343 3.929432 2.505417 3.485873 14 H 4.083261 4.688032 3.740706 2.071841 2.415467 15 H 3.801188 5.438292 4.666006 3.175035 4.082628 16 H 2.629828 4.698934 4.545037 2.633281 3.704305 11 12 13 14 15 11 H 0.000000 12 C 2.091641 0.000000 13 C 2.765078 1.507868 0.000000 14 H 3.041123 1.076518 2.195828 0.000000 15 H 3.474127 2.130150 1.086905 2.551781 0.000000 16 H 2.444536 2.137568 1.084851 3.072877 1.751215 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 0.761462 1.075882 -0.148382 2 1 0 1.185562 1.992850 0.252460 3 1 0 0.921962 1.084327 -1.221262 4 6 0 1.462304 -0.108173 0.468464 5 6 0 2.179083 -0.989381 -0.194834 6 1 0 1.347082 -0.207778 1.534153 7 1 0 2.658677 -1.814496 0.296146 8 1 0 2.313891 -0.924876 -1.258603 9 6 0 -2.179083 -0.989380 0.194835 10 1 0 -2.658677 -1.814496 -0.296146 11 1 0 -2.313890 -0.924876 1.258603 12 6 0 -1.462305 -0.108173 -0.468464 13 6 0 -0.761463 1.075882 0.148382 14 1 0 -1.347082 -0.207778 -1.534153 15 1 0 -1.185562 1.992849 -0.252460 16 1 0 -0.921961 1.084327 1.221261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224448 2.1935196 1.7868445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7655407848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691659006 A.U. after 10 cycles Convg = 0.6304D-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 0.000289034 0.000158275 0.000044478 2 1 -0.000168585 0.000021154 0.000145318 3 1 0.000027161 -0.000038751 0.000059581 4 6 0.000168906 0.000180594 -0.000190846 5 6 -0.000081757 -0.000239735 0.000002267 6 1 0.000112466 -0.000087353 -0.000238364 7 1 -0.000050465 0.000026891 -0.000027483 8 1 -0.000015670 -0.000021010 0.000289819 9 6 0.000082714 -0.000240827 -0.000002573 10 1 0.000050302 0.000027164 0.000027328 11 1 0.000015633 -0.000020914 -0.000289849 12 6 -0.000169684 0.000181392 0.000191180 13 6 -0.000289233 0.000157929 -0.000043751 14 1 -0.000112413 -0.000087450 0.000238380 15 1 0.000168671 0.000021419 -0.000145336 16 1 -0.000027079 -0.000038777 -0.000060148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289849 RMS 0.000143555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546323 RMS 0.000156869 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2818D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29947 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40108 Eigenvalues --- 0.62983 0.67087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.99867810D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14513 -0.37640 0.23127 Iteration 1 RMS(Cart)= 0.00839708 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R2 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R6 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R7 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R8 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R9 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R10 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R11 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R13 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 A1 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A2 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A3 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A4 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A5 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A6 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A8 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A9 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A11 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A15 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A16 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A17 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A23 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 D2 1.10053 0.00008 0.00302 0.00975 0.01277 1.11330 D3 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D4 -3.12708 0.00009 0.00335 0.00887 0.01222 -3.11487 D5 2.14908 -0.00004 0.00190 0.00982 0.01172 2.16080 D6 -0.99430 -0.00001 0.00287 0.00882 0.01170 -0.98261 D7 3.06089 0.00003 0.00227 -0.00781 -0.00555 3.05534 D8 0.95515 0.00007 0.00207 -0.00767 -0.00560 0.94954 D9 -1.08496 -0.00003 0.00190 -0.00819 -0.00629 -1.09126 D10 1.02078 -0.00007 0.00209 -0.00833 -0.00624 1.01454 D11 -1.08496 -0.00003 0.00190 -0.00819 -0.00629 -1.09126 D12 -3.12507 -0.00013 0.00172 -0.00870 -0.00698 -3.13206 D13 -1.11656 -0.00001 0.00246 -0.00796 -0.00549 -1.12205 D14 3.06089 0.00003 0.00227 -0.00781 -0.00555 3.05534 D15 1.02078 -0.00007 0.00209 -0.00833 -0.00624 1.01454 D16 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D17 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00511 D18 0.00021 -0.00007 -0.00070 -0.00114 -0.00185 -0.00163 D19 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D20 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D21 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D22 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00511 D23 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D24 2.14908 -0.00004 0.00190 0.00982 0.01172 2.16080 D25 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 D26 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D27 -0.99430 -0.00001 0.00287 0.00883 0.01170 -0.98261 D28 1.10053 0.00008 0.00302 0.00975 0.01277 1.11330 D29 -3.12708 0.00009 0.00335 0.00887 0.01222 -3.11487 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027261 0.001800 NO RMS Displacement 0.008403 0.001200 NO Predicted change in Energy=-4.926398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732440 1.072714 0.256428 2 1 0 -1.210928 1.990356 -0.075943 3 1 0 -0.737221 1.077586 1.341333 4 6 0 -1.513655 -0.110512 -0.257344 5 6 0 -2.137987 -0.987477 0.498939 6 1 0 -1.542770 -0.213363 -1.328763 7 1 0 -2.683168 -1.811089 0.078975 8 1 0 -2.129181 -0.919707 1.571260 9 6 0 2.138782 -0.985754 -0.498941 10 1 0 2.684626 -1.808928 -0.078978 11 1 0 2.129921 -0.917989 -1.571262 12 6 0 1.513744 -0.109294 0.257344 13 6 0 0.731577 1.073304 -0.256426 14 1 0 1.542942 -0.212123 1.328762 15 1 0 1.209325 1.991330 0.075947 16 1 0 0.736353 1.078182 -1.341331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086962 0.000000 3 H 1.084927 1.751062 0.000000 4 C 1.508073 2.130305 2.137802 0.000000 5 C 2.505746 3.171343 2.633678 1.315607 0.000000 6 H 2.196237 2.556571 3.073251 1.076738 2.072204 7 H 3.486137 4.079519 3.704687 2.091132 1.073280 8 H 2.765757 3.467698 2.445322 2.092238 1.074497 9 C 3.612726 4.500746 3.989407 3.763604 4.391642 10 H 4.482488 5.441499 4.696625 4.532328 4.926090 11 H 3.936554 4.675011 4.548190 3.956520 4.744007 12 C 2.538206 3.455929 2.765965 3.070839 3.763604 13 C 1.551246 2.155663 2.170303 2.538206 3.612726 14 H 2.824548 3.795776 2.619666 3.445119 3.852145 15 H 2.155663 2.425015 2.495029 3.455929 4.500746 16 H 2.170303 2.495029 3.060737 2.765965 3.989408 6 7 8 9 10 6 H 0.000000 7 H 2.415567 0.000000 8 H 3.041863 1.824385 0.000000 9 C 3.852145 4.926090 4.744006 0.000000 10 H 4.688141 5.370118 5.165921 1.073280 0.000000 11 H 3.747528 5.165921 5.292957 1.074497 1.824384 12 C 3.445119 4.532328 3.956520 1.315606 2.091132 13 C 2.824548 4.482488 3.936554 2.505746 3.486137 14 H 4.072353 4.688141 3.747528 2.072203 2.415566 15 H 3.795775 5.441499 4.675010 3.171343 4.079519 16 H 2.619666 4.696625 4.548190 2.633678 3.704687 11 12 13 14 15 11 H 0.000000 12 C 2.092238 0.000000 13 C 2.765757 1.508073 0.000000 14 H 3.041863 1.076738 2.196237 0.000000 15 H 3.467699 2.130305 1.086962 2.556571 0.000000 16 H 2.445322 2.137802 1.084927 3.073251 1.751062 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 0.760871 1.073615 -0.150552 2 1 0 1.187297 1.991449 0.245969 3 1 0 0.918714 1.078490 -1.223925 4 6 0 1.462231 -0.109297 0.468396 5 6 0 2.187397 -0.986010 -0.192157 6 1 0 1.339887 -0.212137 1.533205 7 1 0 2.668181 -1.809403 0.300590 8 1 0 2.329988 -0.918242 -1.254992 9 6 0 -2.187397 -0.986010 0.192157 10 1 0 -2.668181 -1.809403 -0.300590 11 1 0 -2.329988 -0.918243 1.254992 12 6 0 -1.462231 -0.109298 -0.468396 13 6 0 -0.760871 1.073615 0.150552 14 1 0 -1.339887 -0.212137 -1.533205 15 1 0 -1.187297 1.991449 -0.245969 16 1 0 -0.918714 1.078490 1.223925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477768 2.1837437 1.7825012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038627753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691665671 A.U. after 9 cycles Convg = 0.5392D-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 0.000180632 0.000140312 -0.000090177 2 1 -0.000072800 -0.000001378 0.000049115 3 1 0.000035576 -0.000024342 0.000001809 4 6 0.000033808 -0.000024444 -0.000008625 5 6 -0.000118754 -0.000005685 -0.000014867 6 1 0.000071084 -0.000028488 -0.000064559 7 1 0.000019700 -0.000013465 -0.000007834 8 1 0.000047912 -0.000042438 0.000073586 9 6 0.000119050 -0.000005945 0.000014778 10 1 -0.000019751 -0.000013407 0.000007804 11 1 -0.000047926 -0.000042441 -0.000073600 12 6 -0.000034001 -0.000024156 0.000008671 13 6 -0.000180749 0.000140069 0.000090426 14 1 -0.000071072 -0.000028557 0.000064569 15 1 0.000072829 -0.000001265 -0.000049131 16 1 -0.000035537 -0.000024371 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180749 RMS 0.000066589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266571 RMS 0.000073073 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3932D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21302 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37790 Eigenvalues --- 0.62983 0.65031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.60234922D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13755 0.00460 -0.47943 0.33728 Iteration 1 RMS(Cart)= 0.00229918 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R2 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R6 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R7 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R8 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R9 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R10 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A2 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A3 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A4 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A5 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A8 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A10 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A11 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A15 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A16 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A17 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D2 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D3 0.02854 0.00003 0.00170 0.00109 0.00280 0.03134 D4 -3.11487 0.00006 0.00335 0.00056 0.00391 -3.11095 D5 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D6 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D7 3.05534 0.00004 -0.00026 0.00115 0.00089 3.05623 D8 0.94954 0.00004 -0.00051 0.00079 0.00028 0.94982 D9 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D10 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D11 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D12 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D13 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D14 3.05534 0.00004 -0.00026 0.00115 0.00089 3.05623 D15 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D16 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D17 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D18 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D19 3.13838 -0.00007 -0.00179 -0.00009 -0.00188 3.13650 D20 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D21 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D22 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D23 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D24 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D25 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D26 0.02854 0.00003 0.00170 0.00109 0.00280 0.03134 D27 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D28 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D29 -3.11487 0.00006 0.00335 0.00056 0.00391 -3.11095 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008514 0.001800 NO RMS Displacement 0.002300 0.001200 NO Predicted change in Energy=-1.345286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732180 1.073989 0.256704 2 1 0 -1.212351 1.991084 -0.074787 3 1 0 -0.736252 1.078235 1.341620 4 6 0 -1.511788 -0.110594 -0.256949 5 6 0 -2.136593 -0.987495 0.499123 6 1 0 -1.538265 -0.215021 -1.328373 7 1 0 -2.679640 -1.812406 0.078914 8 1 0 -2.129045 -0.919277 1.571523 9 6 0 2.137387 -0.985774 -0.499125 10 1 0 2.681099 -1.810248 -0.078918 11 1 0 2.129784 -0.917559 -1.571525 12 6 0 1.511877 -0.109378 0.256949 13 6 0 0.731316 1.074579 -0.256702 14 1 0 1.538438 -0.213785 1.328372 15 1 0 1.210748 1.992059 0.074791 16 1 0 0.735385 1.078830 -1.341618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086974 0.000000 3 H 1.084932 1.751049 0.000000 4 C 1.508266 2.130703 2.137801 0.000000 5 C 2.506164 3.171045 2.634008 1.315668 0.000000 6 H 2.196312 2.558240 3.073206 1.076826 2.072306 7 H 3.486472 4.079595 3.704995 2.091135 1.073291 8 H 2.766421 3.467111 2.445972 2.092434 1.074594 9 C 3.612246 4.501388 3.988268 3.760461 4.389010 10 H 4.481287 5.441424 4.694630 4.527782 4.921504 11 H 3.936944 4.676569 4.547941 3.954788 4.742831 12 C 2.536956 3.455923 2.764240 3.067024 3.760461 13 C 1.550937 2.156598 2.169885 2.536956 3.612246 14 H 2.821798 3.794357 2.616048 3.439152 3.846055 15 H 2.156598 2.427712 2.496145 3.455923 4.501388 16 H 2.169885 2.496145 3.060307 2.764240 3.988268 6 7 8 9 10 6 H 0.000000 7 H 2.415540 0.000000 8 H 3.042103 1.824477 0.000000 9 C 3.846054 4.921504 4.742831 0.000000 10 H 4.680696 5.363062 5.162873 1.073291 0.000000 11 H 3.742629 5.162873 5.293049 1.074594 1.824477 12 C 3.439152 4.527782 3.954788 1.315668 2.091135 13 C 2.821798 4.481288 3.936944 2.506164 3.486472 14 H 4.065022 4.680697 3.742629 2.072306 2.415540 15 H 3.794357 5.441424 4.676569 3.171045 4.079595 16 H 2.616048 4.694630 4.547942 2.634008 3.704995 11 12 13 14 15 11 H 0.000000 12 C 2.092434 0.000000 13 C 2.766421 1.508266 0.000000 14 H 3.042103 1.076826 2.196313 0.000000 15 H 3.467111 2.130703 1.086974 2.558240 0.000000 16 H 2.445972 2.137801 1.084932 3.073206 1.751049 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 0.760725 1.074635 -0.150495 2 1 0 1.188750 1.991922 0.245601 3 1 0 0.918388 1.078883 -1.223901 4 6 0 1.460211 -0.109635 0.468448 5 6 0 2.186135 -0.986284 -0.191478 6 1 0 1.334740 -0.214052 1.532830 7 1 0 2.664534 -1.810976 0.301443 8 1 0 2.330497 -0.918067 -1.254144 9 6 0 -2.186135 -0.986284 0.191478 10 1 0 -2.664534 -1.810977 -0.301443 11 1 0 -2.330497 -0.918067 1.254144 12 6 0 -1.460211 -0.109635 -0.468448 13 6 0 -0.760725 1.074635 0.150495 14 1 0 -1.334741 -0.214052 -1.532830 15 1 0 -1.188750 1.991922 -0.245602 16 1 0 -0.918388 1.078884 1.223901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429720 2.1870263 1.7840758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375884577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles Convg = 0.7493D-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 0.000047368 0.000021680 0.000011063 2 1 0.000014036 -0.000013080 -0.000009993 3 1 0.000002213 0.000001867 0.000010949 4 6 -0.000021406 -0.000030478 -0.000009452 5 6 0.000026300 -0.000001747 0.000005421 6 1 0.000006380 0.000008947 -0.000002276 7 1 -0.000004051 0.000010646 -0.000000976 8 1 -0.000009118 0.000002190 -0.000002254 9 6 -0.000026292 -0.000001781 -0.000005455 10 1 0.000004051 0.000010646 0.000000984 11 1 0.000009117 0.000002195 0.000002256 12 6 0.000021406 -0.000030440 0.000009453 13 6 -0.000047372 0.000021628 -0.000011063 14 1 -0.000006392 0.000008948 0.000002277 15 1 -0.000014026 -0.000013081 0.000009990 16 1 -0.000002214 0.000001859 -0.000010926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047372 RMS 0.000015785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057423 RMS 0.000010077 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5066D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37555 Eigenvalues --- 0.62983 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67836494D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88870 0.14257 -0.00102 -0.07221 0.04196 Iteration 1 RMS(Cart)= 0.00082140 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R2 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R6 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R7 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R9 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A2 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A3 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A4 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A5 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A8 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A9 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A11 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A15 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A16 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A17 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -2.02367 -0.00001 0.00065 -0.00001 0.00065 -2.02302 D2 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D3 0.03134 0.00000 0.00070 0.00005 0.00074 0.03208 D4 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D5 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D6 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D7 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D8 0.94982 0.00001 0.00032 0.00054 0.00087 0.95069 D9 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D10 1.01468 0.00000 0.00033 0.00034 0.00067 1.01535 D11 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D12 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D13 -1.12054 -0.00001 0.00027 0.00030 0.00057 -1.11997 D14 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D15 1.01468 0.00000 0.00033 0.00034 0.00067 1.01535 D16 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D17 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D18 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D19 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D20 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D21 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D22 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D23 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D24 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D25 -2.02367 -0.00001 0.00065 -0.00001 0.00065 -2.02302 D26 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D27 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D28 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D29 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-3.548100D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732127 1.073878 0.256681 2 1 0 -1.212320 1.990786 -0.075237 3 1 0 -0.736277 1.078515 1.341610 4 6 0 -1.511567 -0.110963 -0.256704 5 6 0 -2.137018 -0.987236 0.499548 6 1 0 -1.537351 -0.216030 -1.328083 7 1 0 -2.680103 -1.812195 0.079501 8 1 0 -2.130311 -0.918240 1.571901 9 6 0 2.137813 -0.985515 -0.499550 10 1 0 2.681561 -1.810037 -0.079504 11 1 0 2.131049 -0.916522 -1.571903 12 6 0 1.511656 -0.109746 0.256704 13 6 0 0.731263 1.074467 -0.256679 14 1 0 1.537525 -0.214795 1.328083 15 1 0 1.210717 1.991762 0.075242 16 1 0 0.735409 1.079110 -1.341607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.506171 3.170814 2.634098 1.315660 0.000000 6 H 2.196298 2.558380 3.073244 1.076828 2.072341 7 H 3.486462 4.079338 3.705076 2.091101 1.073284 8 H 2.766452 3.466729 2.446098 2.092448 1.074592 9 C 3.612414 4.501311 3.988794 3.760557 4.390031 10 H 4.481434 5.441377 4.695201 4.527756 4.922500 11 H 3.937409 4.676598 4.548658 3.955670 4.744714 12 C 2.536834 3.455788 2.764451 3.066507 3.760557 13 C 1.550822 2.156403 2.169842 2.536834 3.612414 14 H 2.821329 3.794146 2.615914 3.437920 3.845179 15 H 2.156403 2.427706 2.495695 3.455788 4.501311 16 H 2.169842 2.495695 3.060313 2.764451 3.988794 6 7 8 9 10 6 H 0.000000 7 H 2.415557 0.000000 8 H 3.042139 1.824469 0.000000 9 C 3.845179 4.922500 4.744714 0.000000 10 H 4.679639 5.364022 5.164935 1.073284 0.000000 11 H 3.742632 5.164935 5.295536 1.074592 1.824469 12 C 3.437919 4.527756 3.955671 1.315660 2.091101 13 C 2.821329 4.481434 3.937409 2.506171 3.486462 14 H 4.063260 4.679640 3.742632 2.072341 2.415557 15 H 3.794146 5.441377 4.676598 3.170814 4.079338 16 H 2.615914 4.695201 4.548658 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466729 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 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 0.760705 1.074571 -0.150300 2 1 0 1.188598 1.991673 0.246322 3 1 0 0.918699 1.079212 -1.223671 4 6 0 1.459917 -0.109956 0.468518 5 6 0 2.186662 -0.985977 -0.191324 6 1 0 1.333516 -0.215014 1.532728 7 1 0 2.665004 -1.810717 0.301554 8 1 0 2.332098 -0.916982 -1.253791 9 6 0 -2.186662 -0.985977 0.191324 10 1 0 -2.665004 -1.810717 -0.301554 11 1 0 -2.332098 -0.916983 1.253791 12 6 0 -1.459917 -0.109956 -0.468518 13 6 0 -0.760705 1.074571 0.150300 14 1 0 -1.333516 -0.215014 -1.532728 15 1 0 -1.188598 1.991673 -0.246322 16 1 0 -0.918699 1.079211 1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446557 2.1866110 1.7839112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382933286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles Convg = 0.5360D-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 0.000009261 0.000004953 -0.000002035 2 1 -0.000004069 -0.000001325 -0.000000555 3 1 -0.000001418 -0.000001256 -0.000002357 4 6 -0.000014611 -0.000007116 0.000002984 5 6 -0.000005295 0.000006972 -0.000000127 6 1 0.000003527 0.000002598 0.000001130 7 1 0.000002848 -0.000003109 0.000000023 8 1 0.000002300 -0.000001718 -0.000001497 9 6 0.000005290 0.000006981 0.000000125 10 1 -0.000002846 -0.000003113 -0.000000021 11 1 -0.000002300 -0.000001720 0.000001498 12 6 0.000014620 -0.000007100 -0.000002984 13 6 -0.000009264 0.000004936 0.000002031 14 1 -0.000003530 0.000002592 -0.000001130 15 1 0.000004070 -0.000001323 0.000000555 16 1 0.000001417 -0.000001253 0.000002358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014620 RMS 0.000004746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010281 RMS 0.000003236 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.76D-08 DEPred=-3.55D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.38D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03733 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20604 0.21963 Eigenvalues --- 0.22000 0.22803 0.28650 0.31563 0.32100 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37727 Eigenvalues --- 0.62983 0.65009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60949747D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84581 0.15568 -0.00222 0.00472 -0.00399 Iteration 1 RMS(Cart)= 0.00009124 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R2 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A2 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A3 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A4 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A5 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A8 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A11 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A15 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -2.02302 0.00000 0.00010 -0.00002 0.00008 -2.02294 D2 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D3 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D4 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D5 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D6 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D7 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D8 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D9 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D10 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D11 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D12 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D13 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D14 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D15 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D16 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D17 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D18 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D19 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D20 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D21 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D22 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D23 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D24 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D25 -2.02302 0.00000 0.00010 -0.00002 0.00008 -2.02294 D26 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D27 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D28 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D29 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.409654D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2943 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9836 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.5498 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.0405 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.9751 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.3201 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7048 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8382 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7048 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(1,13,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.389 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.9106 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.0447 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 1.8381 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.2065 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 123.9356 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -56.1091 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 175.1506 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 54.4705 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -62.5047 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 58.1753 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -62.5047 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -179.4799 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -64.1694 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 175.1506 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 58.1753 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 179.8392 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -0.3267 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) -0.1143 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) 179.7198 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 179.8392 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -0.1143 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -0.3267 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 179.7198 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) 123.9355 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) -115.9106 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) 1.8381 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) -56.1091 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 64.0447 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732127 1.073878 0.256681 2 1 0 -1.212320 1.990786 -0.075237 3 1 0 -0.736277 1.078515 1.341610 4 6 0 -1.511567 -0.110963 -0.256704 5 6 0 -2.137018 -0.987236 0.499548 6 1 0 -1.537351 -0.216030 -1.328083 7 1 0 -2.680103 -1.812195 0.079501 8 1 0 -2.130311 -0.918240 1.571901 9 6 0 2.137813 -0.985515 -0.499550 10 1 0 2.681561 -1.810037 -0.079504 11 1 0 2.131049 -0.916522 -1.571903 12 6 0 1.511656 -0.109746 0.256704 13 6 0 0.731263 1.074467 -0.256679 14 1 0 1.537525 -0.214795 1.328083 15 1 0 1.210717 1.991762 0.075242 16 1 0 0.735409 1.079110 -1.341607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.506171 3.170814 2.634098 1.315660 0.000000 6 H 2.196298 2.558380 3.073244 1.076828 2.072341 7 H 3.486462 4.079338 3.705076 2.091101 1.073284 8 H 2.766452 3.466729 2.446098 2.092448 1.074592 9 C 3.612414 4.501311 3.988794 3.760557 4.390031 10 H 4.481434 5.441377 4.695201 4.527756 4.922500 11 H 3.937409 4.676598 4.548658 3.955670 4.744714 12 C 2.536834 3.455788 2.764451 3.066507 3.760557 13 C 1.550822 2.156403 2.169842 2.536834 3.612414 14 H 2.821329 3.794146 2.615914 3.437920 3.845179 15 H 2.156403 2.427706 2.495695 3.455788 4.501311 16 H 2.169842 2.495695 3.060313 2.764451 3.988794 6 7 8 9 10 6 H 0.000000 7 H 2.415557 0.000000 8 H 3.042139 1.824469 0.000000 9 C 3.845179 4.922500 4.744714 0.000000 10 H 4.679639 5.364022 5.164935 1.073284 0.000000 11 H 3.742632 5.164935 5.295536 1.074592 1.824469 12 C 3.437919 4.527756 3.955671 1.315660 2.091101 13 C 2.821329 4.481434 3.937409 2.506171 3.486462 14 H 4.063260 4.679640 3.742632 2.072341 2.415557 15 H 3.794146 5.441377 4.676598 3.170814 4.079338 16 H 2.615914 4.695201 4.548658 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466729 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 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 0.760705 1.074571 -0.150300 2 1 0 1.188598 1.991673 0.246322 3 1 0 0.918699 1.079212 -1.223671 4 6 0 1.459917 -0.109956 0.468518 5 6 0 2.186662 -0.985977 -0.191324 6 1 0 1.333516 -0.215014 1.532728 7 1 0 2.665004 -1.810717 0.301554 8 1 0 2.332098 -0.916982 -1.253791 9 6 0 -2.186662 -0.985977 0.191324 10 1 0 -2.665004 -1.810717 -0.301554 11 1 0 -2.332098 -0.916983 1.253791 12 6 0 -1.459917 -0.109956 -0.468518 13 6 0 -0.760705 1.074571 0.150300 14 1 0 -1.333516 -0.215014 -1.532728 15 1 0 -1.188598 1.991673 -0.246322 16 1 0 -0.918699 1.079211 1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446557 2.1866110 1.7839112 ********************************************************************** 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 -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458653 0.387702 0.391223 0.267077 -0.078349 -0.041260 2 H 0.387702 0.503809 -0.023223 -0.048813 0.000533 -0.000154 3 H 0.391223 -0.023223 0.501007 -0.050528 0.001954 0.002267 4 C 0.267077 -0.048813 -0.050528 5.266748 0.549010 0.398152 5 C -0.078349 0.000533 0.001954 0.549010 5.187656 -0.040205 6 H -0.041260 -0.000154 0.002267 0.398152 -0.040205 0.461019 7 H 0.002631 -0.000064 0.000056 -0.051146 0.396374 -0.002165 8 H -0.001964 0.000080 0.002358 -0.055068 0.399978 0.002328 9 C 0.000848 -0.000049 0.000080 0.000696 -0.000064 0.000060 10 H -0.000071 0.000001 0.000001 0.000006 0.000004 0.000001 11 H 0.000001 0.000000 0.000004 0.000027 0.000000 0.000028 12 C -0.090307 0.003923 -0.001258 0.001762 0.000696 0.000186 13 C 0.248416 -0.045026 -0.041200 -0.090307 0.000848 -0.000404 14 H -0.000404 -0.000024 0.001946 0.000186 0.000060 0.000019 15 H -0.045026 -0.001409 -0.001294 0.003923 -0.000049 -0.000024 16 H -0.041200 -0.001294 0.002908 -0.001258 0.000080 0.001946 7 8 9 10 11 12 1 C 0.002631 -0.001964 0.000848 -0.000071 0.000001 -0.090307 2 H -0.000064 0.000080 -0.000049 0.000001 0.000000 0.003923 3 H 0.000056 0.002358 0.000080 0.000001 0.000004 -0.001258 4 C -0.051146 -0.055068 0.000696 0.000006 0.000027 0.001762 5 C 0.396374 0.399978 -0.000064 0.000004 0.000000 0.000696 6 H -0.002165 0.002328 0.000060 0.000001 0.000028 0.000186 7 H 0.467188 -0.021818 0.000004 0.000000 0.000000 0.000006 8 H -0.021818 0.472004 0.000000 0.000000 0.000000 0.000027 9 C 0.000004 0.000000 5.187656 0.396374 0.399978 0.549010 10 H 0.000000 0.000000 0.396374 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000000 0.399978 -0.021818 0.472004 -0.055068 12 C 0.000006 0.000027 0.549010 -0.051146 -0.055068 5.266748 13 C -0.000071 0.000001 -0.078349 0.002631 -0.001964 0.267077 14 H 0.000001 0.000028 -0.040205 -0.002165 0.002328 0.398152 15 H 0.000001 0.000000 0.000533 -0.000064 0.000080 -0.048812 16 H 0.000001 0.000004 0.001954 0.000056 0.002358 -0.050528 13 14 15 16 1 C 0.248416 -0.000404 -0.045026 -0.041200 2 H -0.045026 -0.000024 -0.001409 -0.001294 3 H -0.041200 0.001946 -0.001294 0.002908 4 C -0.090307 0.000186 0.003923 -0.001258 5 C 0.000848 0.000060 -0.000049 0.000080 6 H -0.000404 0.000019 -0.000024 0.001946 7 H -0.000071 0.000001 0.000001 0.000001 8 H 0.000001 0.000028 0.000000 0.000004 9 C -0.078349 -0.040205 0.000533 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001964 0.002328 0.000080 0.002358 12 C 0.267077 0.398152 -0.048812 -0.050528 13 C 5.458653 -0.041260 0.387702 0.391223 14 H -0.041260 0.461019 -0.000154 0.002267 15 H 0.387702 -0.000154 0.503809 -0.023223 16 H 0.391223 0.002267 -0.023223 0.501007 Mulliken atomic charges: 1 1 C -0.457970 2 H 0.224008 3 H 0.213698 4 C -0.190465 5 C -0.418525 6 H 0.218208 7 H 0.209003 8 H 0.202042 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.190465 13 C -0.457970 14 H 0.218208 15 H 0.224008 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C 0.027743 5 C -0.007480 9 C -0.007480 12 C 0.027743 13 C -0.020263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8179 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= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1543 YYYY= -250.2975 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2491 ZZZY= 0.0000 XXYY= -136.6652 XXZZ= -121.0231 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0000 N-N= 2.187382933286D+02 E-N=-9.757276668190D+02 KE= 2.312793205938D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\10-Mar-2013\0\\# opt rhf/3-21g geom=connectivity\\Cope rearrangement chair TS IRC final structure optimisation\\0,1\C,-0.7321270648,1.0738778172,0.2566809176 \H,-1.212320329,1.9907862934,-0.075237432\H,-0.7362769189,1.0785153323 ,1.3416097618\C,-1.5115669936,-0.1109626755,-0.2567040573\C,-2.1370181 691,-0.9872363533,0.4995476842\H,-1.5373506533,-0.2160304811,-1.328083 4808\H,-2.6801030785,-1.8121950035,0.0795006666\H,-2.1303105924,-0.918 2401378,1.5719014559\C,2.1378125077,-0.9855145915,-0.4995495732\H,2.68 15614505,-1.8100365677,-0.0795042374\H,2.1310492422,-0.9165217237,-1.5 719032129\C,1.5116562023,-0.1097461671,0.2567039434\C,0.7312625965,1.0 744674458,-0.2566786481\H,1.5375245967,-0.2147952202,1.3280831626\H,1. 2107174792,1.9917615762,0.0752415343\H,0.7354087242,1.0791104567,-1.34 16074847\\Version=EM64L-G09RevC.01\State=1-A\HF=-231.691667\RMSD=5.360 e-09\RMSF=4.746e-06\Dipole=-0.0000603,0.1497262,0.0000002\Quadrupole=- 2.2073231,0.327083,1.8802401,-0.0010203,0.1183334,0.0000463\PG=C01 [X( C6H10)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 13:04:38 2013.