Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2014 ****************************************** %rwf=Guessed TS chair.rwf %nosave %chk=H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk Default route: MaxDisk=10GB ------------------------------------------- # opt hf/3-21g scrf=check geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=2,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,70=5,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.33628 1.62648 0.10937 C 0.26456 1.52134 0.07669 H -1.54418 1.9744 1.02745 H -0.03734 2.6137 1.83412 H 0.03247 1.20678 -2.01784 H -1.35318 0.71414 -1.06628 C -0.26864 0.72828 -1.08972 C -0.47286 2.06261 1.02254 H -1.33628 -1.62648 0.10937 C -0.26456 -1.52134 0.07669 H 1.35318 -0.71414 -1.06628 H -0.03247 -1.20678 -2.01784 H 0.03734 -2.6137 1.83412 H 1.54418 -1.9744 1.02745 C 0.47286 -2.06261 1.02254 C 0.26864 -0.72828 -1.08972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(2,7) 1.5079 estimate D2E/DX2 ! ! R3 R(2,8) 1.3158 estimate D2E/DX2 ! ! R4 R(3,8) 1.075 estimate D2E/DX2 ! ! R5 R(4,8) 1.0733 estimate D2E/DX2 ! ! R6 R(5,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,7) 1.0849 estimate D2E/DX2 ! ! R8 R(7,16) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(10,15) 1.3158 estimate D2E/DX2 ! ! R11 R(10,16) 1.5079 estimate D2E/DX2 ! ! R12 R(11,16) 1.0849 estimate D2E/DX2 ! ! R13 R(12,16) 1.0868 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,15) 1.075 estimate D2E/DX2 ! ! A1 A(1,2,7) 115.2486 estimate D2E/DX2 ! ! A2 A(1,2,8) 119.7052 estimate D2E/DX2 ! ! A3 A(7,2,8) 125.0447 estimate D2E/DX2 ! ! A4 A(2,7,5) 109.3341 estimate D2E/DX2 ! ! A5 A(2,7,6) 110.0985 estimate D2E/DX2 ! ! A6 A(2,7,16) 111.7816 estimate D2E/DX2 ! ! A7 A(5,7,6) 107.5274 estimate D2E/DX2 ! ! A8 A(5,7,16) 108.4942 estimate D2E/DX2 ! ! A9 A(6,7,16) 109.4959 estimate D2E/DX2 ! ! A10 A(2,8,3) 121.8742 estimate D2E/DX2 ! ! A11 A(2,8,4) 121.8254 estimate D2E/DX2 ! ! A12 A(3,8,4) 116.3 estimate D2E/DX2 ! ! A13 A(9,10,15) 119.7052 estimate D2E/DX2 ! ! A14 A(9,10,16) 115.2486 estimate D2E/DX2 ! ! A15 A(15,10,16) 125.0447 estimate D2E/DX2 ! ! A16 A(10,15,13) 121.8254 estimate D2E/DX2 ! ! A17 A(10,15,14) 121.8742 estimate D2E/DX2 ! ! A18 A(13,15,14) 116.3 estimate D2E/DX2 ! ! A19 A(7,16,10) 111.7816 estimate D2E/DX2 ! ! A20 A(7,16,11) 109.4959 estimate D2E/DX2 ! ! A21 A(7,16,12) 108.4942 estimate D2E/DX2 ! ! A22 A(10,16,11) 110.0985 estimate D2E/DX2 ! ! A23 A(10,16,12) 109.3341 estimate D2E/DX2 ! ! A24 A(11,16,12) 107.5274 estimate D2E/DX2 ! ! D1 D(1,2,7,5) -59.4431 estimate D2E/DX2 ! ! D2 D(1,2,7,6) -177.3635 estimate D2E/DX2 ! ! D3 D(1,2,7,16) 60.7038 estimate D2E/DX2 ! ! D4 D(8,2,7,5) 121.0055 estimate D2E/DX2 ! ! D5 D(8,2,7,6) 3.0851 estimate D2E/DX2 ! ! D6 D(8,2,7,16) -118.8477 estimate D2E/DX2 ! ! D7 D(1,2,8,3) -179.6332 estimate D2E/DX2 ! ! D8 D(1,2,8,4) 0.1322 estimate D2E/DX2 ! ! D9 D(7,2,8,3) -0.1003 estimate D2E/DX2 ! ! D10 D(7,2,8,4) 179.6651 estimate D2E/DX2 ! ! D11 D(2,7,16,10) 67.1829 estimate D2E/DX2 ! ! D12 D(2,7,16,11) -55.0955 estimate D2E/DX2 ! ! D13 D(2,7,16,12) -172.1795 estimate D2E/DX2 ! ! D14 D(5,7,16,10) -172.1795 estimate D2E/DX2 ! ! D15 D(5,7,16,11) 65.542 estimate D2E/DX2 ! ! D16 D(5,7,16,12) -51.5419 estimate D2E/DX2 ! ! D17 D(6,7,16,10) -55.0955 estimate D2E/DX2 ! ! D18 D(6,7,16,11) -177.374 estimate D2E/DX2 ! ! D19 D(6,7,16,12) 65.542 estimate D2E/DX2 ! ! D20 D(9,10,15,13) 0.1322 estimate D2E/DX2 ! ! D21 D(9,10,15,14) -179.6332 estimate D2E/DX2 ! ! D22 D(16,10,15,13) 179.6651 estimate D2E/DX2 ! ! D23 D(16,10,15,14) -0.1003 estimate D2E/DX2 ! ! D24 D(9,10,16,7) 60.7038 estimate D2E/DX2 ! ! D25 D(9,10,16,11) -177.3635 estimate D2E/DX2 ! ! D26 D(9,10,16,12) -59.4431 estimate D2E/DX2 ! ! D27 D(15,10,16,7) -118.8477 estimate D2E/DX2 ! ! D28 D(15,10,16,11) 3.0851 estimate D2E/DX2 ! ! D29 D(15,10,16,12) 121.0055 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 1 0 1.336279 1.626478 0.109371 2 6 0 0.264560 1.521340 0.076685 3 1 0 -1.544184 1.974396 1.027451 4 1 0 -0.037340 2.613696 1.834123 5 1 0 0.032468 1.206779 -2.017844 6 1 0 -1.353178 0.714144 -1.066283 7 6 0 -0.268636 0.728278 -1.089717 8 6 0 -0.472862 2.062611 1.022538 9 1 0 -1.336279 -1.626478 0.109371 10 6 0 -0.264560 -1.521340 0.076685 11 1 0 1.353178 -0.714144 -1.066283 12 1 0 -0.032468 -1.206779 -2.017844 13 1 0 0.037340 -2.613696 1.834123 14 1 0 1.544184 -1.974396 1.027451 15 6 0 0.472862 -2.062611 1.022538 16 6 0 0.268636 -0.728278 -1.089717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077360 0.000000 3 H 3.043187 2.093029 0.000000 4 H 2.415822 2.091166 1.824830 0.000000 5 H 2.530042 2.130696 3.514099 4.101456 0.000000 6 H 3.073710 2.138929 2.451212 3.708380 1.751620 7 C 2.195524 1.507892 2.768074 3.486709 1.086760 8 C 2.072939 1.315828 1.074959 1.073333 3.198707 9 H 4.210022 3.531644 3.721880 4.758265 3.798139 10 C 3.531644 3.088344 3.842078 4.498749 3.452233 11 H 2.619343 2.736577 4.472882 4.628219 2.517874 12 H 3.798139 3.452233 4.656069 5.425284 2.414431 13 H 4.758265 4.498749 4.919606 5.227925 5.425284 14 H 3.721880 3.842078 5.013080 4.919606 4.656069 15 C 3.897273 3.712510 4.512862 4.773555 4.486288 16 C 2.850009 2.534027 3.882417 4.450983 2.159083 6 7 8 9 10 6 H 0.000000 7 C 1.084887 0.000000 8 C 2.637516 2.506746 0.000000 9 H 2.619343 2.850009 3.897273 0.000000 10 C 2.736577 2.534027 3.712510 1.077360 0.000000 11 H 3.060126 2.170579 3.925298 3.073710 2.138929 12 H 2.517874 2.159083 4.486288 2.530042 2.130696 13 H 4.628219 4.450983 4.773555 2.415822 2.091166 14 H 4.472882 3.882417 4.512862 3.043187 2.093029 15 C 3.925298 3.577779 4.232239 2.072939 1.315828 16 C 2.170579 1.552487 3.577779 2.195524 1.507892 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 H 3.708380 4.101456 0.000000 14 H 2.451212 3.514099 1.824830 0.000000 15 C 2.637516 3.198707 1.073333 1.074959 0.000000 16 C 1.084887 1.086760 3.486709 2.768074 2.506746 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.339224 1.624054 -0.111812 2 6 0 -0.267316 1.520858 -0.079126 3 1 0 1.540604 1.977191 -1.029892 4 1 0 0.032604 2.613759 -1.836564 5 1 0 -0.034654 1.206718 2.015403 6 1 0 1.351882 0.716595 1.063842 7 6 0 0.267316 0.728764 1.087276 8 6 0 0.469124 2.063464 -1.024979 9 1 0 1.339224 -1.624054 -0.111812 10 6 0 0.267316 -1.520858 -0.079126 11 1 0 -1.351882 -0.716595 1.063842 12 1 0 0.034654 -1.206718 2.015403 13 1 0 -0.032604 -2.613759 -1.836564 14 1 0 -1.540604 -1.977191 -1.029892 15 6 0 -0.469124 -2.063464 -1.024979 16 6 0 -0.267316 -0.728764 1.087276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5331501 2.2745985 1.8232908 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2341910392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579232 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 -- -0.59510 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19227 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89774 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95038 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37098 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48947 1.62489 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18226 2.27654 Alpha virt. eigenvalues -- 2.48301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.462420 0.398271 0.002328 -0.002170 -0.000441 0.002264 2 C 0.398271 5.267892 -0.054759 -0.051179 -0.048456 -0.049951 3 H 0.002328 -0.054759 0.471518 -0.021811 0.000067 0.002350 4 H -0.002170 -0.051179 -0.021811 0.467698 -0.000063 0.000054 5 H -0.000441 -0.048456 0.000067 -0.000063 0.504487 -0.023299 6 H 0.002264 -0.049951 0.002350 0.000054 -0.023299 0.500307 7 C -0.041344 0.268839 -0.002003 0.002621 0.387636 0.391173 8 C -0.040425 0.548314 0.399826 0.396278 0.000914 0.001887 9 H 0.000013 0.000144 0.000032 0.000000 -0.000032 0.001932 10 C 0.000144 0.001077 0.000060 0.000007 0.003914 -0.001501 11 H 0.001932 -0.001501 0.000006 0.000000 -0.000990 0.002894 12 H -0.000032 0.003914 0.000000 0.000001 -0.001539 -0.000990 13 H 0.000000 0.000007 0.000000 0.000000 0.000001 0.000000 14 H 0.000032 0.000060 0.000000 0.000000 0.000000 0.000006 15 C 0.000026 0.000818 0.000002 0.000009 -0.000048 0.000117 16 C -0.000211 -0.091706 -0.000006 -0.000071 -0.044729 -0.041275 7 8 9 10 11 12 1 H -0.041344 -0.040425 0.000013 0.000144 0.001932 -0.000032 2 C 0.268839 0.548314 0.000144 0.001077 -0.001501 0.003914 3 H -0.002003 0.399826 0.000032 0.000060 0.000006 0.000000 4 H 0.002621 0.396278 0.000000 0.000007 0.000000 0.000001 5 H 0.387636 0.000914 -0.000032 0.003914 -0.000990 -0.001539 6 H 0.391173 0.001887 0.001932 -0.001501 0.002894 -0.000990 7 C 5.459645 -0.078619 -0.000211 -0.091706 -0.041275 -0.044729 8 C -0.078619 5.185866 0.000026 0.000818 0.000117 -0.000048 9 H -0.000211 0.000026 0.462420 0.398271 0.002264 -0.000441 10 C -0.091706 0.000818 0.398271 5.267892 -0.049951 -0.048456 11 H -0.041275 0.000117 0.002264 -0.049951 0.500307 -0.023299 12 H -0.044729 -0.000048 -0.000441 -0.048456 -0.023299 0.504487 13 H -0.000071 0.000009 -0.002170 -0.051179 0.000054 -0.000063 14 H -0.000006 0.000002 0.002328 -0.054759 0.002350 0.000067 15 C 0.000743 -0.000012 -0.040425 0.548314 0.001887 0.000914 16 C 0.246649 0.000743 -0.041344 0.268839 0.391173 0.387636 13 14 15 16 1 H 0.000000 0.000032 0.000026 -0.000211 2 C 0.000007 0.000060 0.000818 -0.091706 3 H 0.000000 0.000000 0.000002 -0.000006 4 H 0.000000 0.000000 0.000009 -0.000071 5 H 0.000001 0.000000 -0.000048 -0.044729 6 H 0.000000 0.000006 0.000117 -0.041275 7 C -0.000071 -0.000006 0.000743 0.246649 8 C 0.000009 0.000002 -0.000012 0.000743 9 H -0.002170 0.002328 -0.040425 -0.041344 10 C -0.051179 -0.054759 0.548314 0.268839 11 H 0.000054 0.002350 0.001887 0.391173 12 H -0.000063 0.000067 0.000914 0.387636 13 H 0.467698 -0.021811 0.396278 0.002621 14 H -0.021811 0.471518 0.399826 -0.002003 15 C 0.396278 0.399826 5.185866 -0.078619 16 C 0.002621 -0.002003 -0.078619 5.459645 Mulliken charges: 1 1 H 0.217194 2 C -0.191784 3 H 0.202391 4 H 0.208626 5 H 0.222578 6 H 0.214033 7 C -0.457342 8 C -0.415695 9 H 0.217194 10 C -0.191784 11 H 0.214033 12 H 0.222578 13 H 0.208626 14 H 0.202391 15 C -0.415695 16 C -0.457342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.025409 7 C -0.020731 8 C -0.004678 10 C 0.025409 15 C -0.004678 16 C -0.020731 Electronic spatial extent (au): = 723.7296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3291 YY= -41.9392 ZZ= -38.1965 XY= -0.6260 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4925 YY= -3.1176 ZZ= 0.6251 XY= -0.6260 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8849 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0914 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5678 XYZ= -0.9775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6375 YYYY= -679.1666 ZZZZ= -258.7807 XXXY= -30.4285 XXXZ= 0.0000 YYYX= -40.2578 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8949 XXZZ= -63.1791 YYZZ= -131.5734 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.0031 N-N= 2.192341910392D+02 E-N=-9.767296294768D+02 KE= 2.312753225880D+02 Symmetry A KE= 1.166859410028D+02 Symmetry B KE= 1.145893815852D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000328329 -0.000030998 0.000063858 2 6 -0.000101037 0.000154098 0.000370815 3 1 0.000340158 0.000042394 -0.000076148 4 1 -0.000029043 0.000012201 -0.000007741 5 1 0.000000437 -0.000015292 0.000030096 6 1 0.000039695 0.000009392 -0.000001642 7 6 0.000031373 0.000017769 -0.000000634 8 6 -0.000027566 0.000026676 -0.000378604 9 1 0.000328329 0.000030998 0.000063858 10 6 0.000101037 -0.000154098 0.000370815 11 1 -0.000039695 -0.000009392 -0.000001642 12 1 -0.000000437 0.000015292 0.000030096 13 1 0.000029043 -0.000012201 -0.000007741 14 1 -0.000340158 -0.000042394 -0.000076148 15 6 0.000027566 -0.000026676 -0.000378604 16 6 -0.000031373 -0.000017769 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378604 RMS 0.000152421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771023 RMS 0.000213601 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 0.09184 0.09184 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 0.27441 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 --- 0.62982 0.62982 RFO step: Lambda=-5.21166249D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02645614 RMS(Int)= 0.00022508 Iteration 2 RMS(Cart)= 0.00032962 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R5 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R9 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R13 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 A1 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A2 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A5 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.95096 0.00077 0.00000 0.00385 0.00385 1.95480 A7 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A8 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A9 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A17 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95096 0.00077 0.00000 0.00385 0.00385 1.95480 A20 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A21 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -1.03748 -0.00011 0.00000 -0.01633 -0.01633 -1.05381 D2 -3.09558 0.00005 0.00000 -0.01448 -0.01448 -3.11006 D3 1.05948 -0.00016 0.00000 -0.01753 -0.01753 1.04195 D4 2.11194 -0.00022 0.00000 -0.02262 -0.02263 2.08932 D5 0.05384 -0.00006 0.00000 -0.02077 -0.02078 0.03307 D6 -2.07428 -0.00027 0.00000 -0.02383 -0.02383 -2.09811 D7 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D8 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D9 -0.00175 0.00001 0.00000 0.00188 0.00188 0.00013 D10 3.13575 0.00007 0.00000 0.00372 0.00372 3.13946 D11 1.17256 -0.00001 0.00000 -0.01507 -0.01507 1.15749 D12 -0.96160 -0.00009 0.00000 -0.01727 -0.01727 -0.97887 D13 -3.00510 0.00003 0.00000 -0.01551 -0.01551 -3.02061 D14 -3.00510 0.00003 0.00000 -0.01551 -0.01551 -3.02061 D15 1.14392 -0.00006 0.00000 -0.01771 -0.01771 1.12621 D16 -0.89958 0.00006 0.00000 -0.01595 -0.01595 -0.91552 D17 -0.96160 -0.00009 0.00000 -0.01727 -0.01727 -0.97887 D18 -3.09576 -0.00018 0.00000 -0.01947 -0.01948 -3.11524 D19 1.14392 -0.00006 0.00000 -0.01771 -0.01771 1.12621 D20 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D21 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D22 3.13575 0.00007 0.00000 0.00372 0.00372 3.13946 D23 -0.00175 0.00001 0.00000 0.00188 0.00188 0.00013 D24 1.05948 -0.00016 0.00000 -0.01753 -0.01753 1.04195 D25 -3.09558 0.00005 0.00000 -0.01448 -0.01448 -3.11006 D26 -1.03748 -0.00011 0.00000 -0.01633 -0.01633 -1.05381 D27 -2.07428 -0.00027 0.00000 -0.02383 -0.02383 -2.09811 D28 0.05384 -0.00006 0.00000 -0.02077 -0.02078 0.03307 D29 2.11194 -0.00022 0.00000 -0.02262 -0.02263 2.08932 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082134 0.001800 NO RMS Displacement 0.026394 0.001200 NO Predicted change in Energy=-2.625361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.331061 1.611458 0.138008 2 6 0 0.259105 1.522186 0.086855 3 1 0 -1.558733 2.017859 0.995680 4 1 0 -0.057632 2.638836 1.826200 5 1 0 0.045125 1.207182 -2.008800 6 1 0 -1.350621 0.720256 -1.070113 7 6 0 -0.265917 0.729510 -1.083585 8 6 0 -0.486581 2.086368 1.012080 9 1 0 -1.331061 -1.611458 0.138008 10 6 0 -0.259105 -1.522186 0.086855 11 1 0 1.350621 -0.720256 -1.070113 12 1 0 -0.045125 -1.207182 -2.008800 13 1 0 0.057632 -2.638836 1.826200 14 1 0 1.558733 -2.017859 0.995680 15 6 0 0.486581 -2.086368 1.012080 16 6 0 0.265917 -0.729510 -1.083585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076882 0.000000 3 H 3.041656 2.091935 0.000000 4 H 2.415361 2.091064 1.824467 0.000000 5 H 2.534927 2.129973 3.500923 4.094804 0.000000 6 H 3.073307 2.138431 2.448385 3.706939 1.751096 7 C 2.195554 1.507950 2.766688 3.486511 1.086711 8 C 2.072044 1.315443 1.074464 1.073317 3.190830 9 H 4.180200 3.514395 3.736225 4.747274 3.800974 10 C 3.514395 3.088162 3.879036 4.514424 3.454530 11 H 2.626181 2.749278 4.497679 4.653526 2.510074 12 H 3.800974 3.454530 4.660344 5.431320 2.416051 13 H 4.747274 4.514424 4.998721 5.278931 5.431320 14 H 3.736225 3.879036 5.099571 4.998721 4.660344 15 C 3.892437 3.732218 4.585659 4.825611 4.490888 16 C 2.847271 2.537738 3.898811 4.462879 2.157672 6 7 8 9 10 6 H 0.000000 7 C 1.084828 0.000000 8 C 2.635974 2.506306 0.000000 9 H 2.626181 2.847271 3.892437 0.000000 10 C 2.749278 2.537738 3.732218 1.076882 0.000000 11 H 3.061337 2.171450 3.948161 3.073307 2.138431 12 H 2.510074 2.157672 4.490888 2.534927 2.129973 13 H 4.653526 4.462879 4.825611 2.415361 2.091064 14 H 4.497679 3.898811 4.585659 3.041656 2.091935 15 C 3.948161 3.589880 4.284714 2.072044 1.315443 16 C 2.171450 1.552928 3.589880 2.195554 1.507950 11 12 13 14 15 11 H 0.000000 12 H 1.751096 0.000000 13 H 3.706939 4.094804 0.000000 14 H 2.448385 3.500923 1.824467 0.000000 15 C 2.635974 3.190830 1.073317 1.074464 0.000000 16 C 1.084828 1.086711 3.486511 2.766688 2.506306 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.335930 1.607424 -0.139179 2 6 0 -0.263709 1.521396 -0.088025 3 1 0 1.552622 2.022566 -0.996851 4 1 0 0.049649 2.638999 -1.827370 5 1 0 -0.048776 1.207040 2.007630 6 1 0 1.348436 0.724338 1.068942 7 6 0 0.263709 0.730311 1.082414 8 6 0 0.480268 2.087831 -1.013251 9 1 0 1.335930 -1.607424 -0.139179 10 6 0 0.263709 -1.521396 -0.088025 11 1 0 -1.348436 -0.724338 1.068942 12 1 0 0.048776 -1.207040 2.007630 13 1 0 -0.049649 -2.638999 -1.827370 14 1 0 -1.552622 -2.022566 -0.996851 15 6 0 -0.480268 -2.087831 -1.013251 16 6 0 -0.263709 -0.730311 1.082414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5986797 2.2415536 1.8082756 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0082567838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000267 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691618732 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000029241 -0.000208239 0.000138683 2 6 0.000128062 -0.000056685 -0.000115085 3 1 -0.000060133 -0.000065037 0.000068167 4 1 -0.000005616 0.000017648 -0.000027914 5 1 -0.000017485 0.000057525 -0.000066532 6 1 -0.000023258 -0.000114830 0.000047426 7 6 0.000122787 -0.000299883 0.000002132 8 6 -0.000105632 0.000223400 -0.000046878 9 1 -0.000029241 0.000208239 0.000138683 10 6 -0.000128062 0.000056685 -0.000115085 11 1 0.000023258 0.000114830 0.000047426 12 1 0.000017485 -0.000057525 -0.000066532 13 1 0.000005616 -0.000017648 -0.000027914 14 1 0.000060133 0.000065037 0.000068167 15 6 0.000105632 -0.000223400 -0.000046878 16 6 -0.000122787 0.000299883 0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299883 RMS 0.000112215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442400 RMS 0.000085127 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.95D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5638D-01 Trust test= 1.50D+00 RLast= 8.55D-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 --- 0.04288 0.05425 0.05529 0.09218 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 0.23476 0.29574 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38612 Eigenvalues --- 0.62982 0.65790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80119375D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04579 -1.04579 Iteration 1 RMS(Cart)= 0.05543305 RMS(Int)= 0.00120001 Iteration 2 RMS(Cart)= 0.00164620 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 1.43D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R2 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R5 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R6 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R9 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R13 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R14 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R15 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 A1 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A2 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A5 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A6 1.95480 0.00003 0.00402 -0.00044 0.00358 1.95838 A7 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A8 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A9 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A14 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A17 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00402 -0.00044 0.00358 1.95838 A20 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A22 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A23 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 D1 -1.05381 -0.00009 -0.01708 -0.02966 -0.04674 -1.10055 D2 -3.11006 -0.00013 -0.01515 -0.03091 -0.04605 3.12707 D3 1.04195 -0.00011 -0.01834 -0.02932 -0.04765 0.99430 D4 2.08932 -0.00008 -0.02366 -0.02639 -0.05006 2.03926 D5 0.03307 -0.00011 -0.02173 -0.02765 -0.04937 -0.01630 D6 -2.09811 -0.00009 -0.02492 -0.02605 -0.05097 -2.14908 D7 -3.13987 0.00009 -0.00489 0.00683 0.00194 -3.13792 D8 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D9 0.00013 0.00007 0.00196 0.00344 0.00540 0.00552 D10 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D11 1.15749 -0.00006 -0.01576 -0.02516 -0.04091 1.11659 D12 -0.97887 -0.00004 -0.01806 -0.02381 -0.04187 -1.02074 D13 -3.02061 -0.00003 -0.01622 -0.02403 -0.04025 -3.06086 D14 -3.02061 -0.00003 -0.01622 -0.02403 -0.04025 -3.06086 D15 1.12621 -0.00001 -0.01852 -0.02268 -0.04121 1.08500 D16 -0.91552 0.00000 -0.01668 -0.02290 -0.03959 -0.95511 D17 -0.97887 -0.00004 -0.01806 -0.02381 -0.04187 -1.02074 D18 -3.11524 -0.00002 -0.02037 -0.02246 -0.04283 3.12512 D19 1.12621 -0.00001 -0.01852 -0.02268 -0.04121 1.08500 D20 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D21 -3.13987 0.00009 -0.00489 0.00683 0.00194 -3.13792 D22 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D23 0.00013 0.00007 0.00196 0.00344 0.00540 0.00552 D24 1.04195 -0.00011 -0.01834 -0.02932 -0.04765 0.99430 D25 -3.11006 -0.00013 -0.01515 -0.03091 -0.04605 3.12707 D26 -1.05381 -0.00009 -0.01708 -0.02966 -0.04674 -1.10055 D27 -2.09811 -0.00009 -0.02492 -0.02605 -0.05097 -2.14908 D28 0.03307 -0.00011 -0.02173 -0.02765 -0.04937 -0.01630 D29 2.08932 -0.00008 -0.02366 -0.02639 -0.05006 2.03926 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.157868 0.001800 NO RMS Displacement 0.055161 0.001200 NO Predicted change in Energy=-3.688909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.317186 1.559902 0.208338 2 6 0 0.246199 1.515645 0.108748 3 1 0 -1.588140 2.101399 0.925484 4 1 0 -0.101788 2.673175 1.815079 5 1 0 0.073632 1.209906 -1.992273 6 1 0 -1.344605 0.730432 -1.083724 7 6 0 -0.259786 0.730994 -1.075300 8 6 0 -0.516144 2.126008 0.989970 9 1 0 -1.317186 -1.559902 0.208338 10 6 0 -0.246199 -1.515645 0.108748 11 1 0 1.344605 -0.730432 -1.083724 12 1 0 -0.073632 -1.209906 -1.992273 13 1 0 0.101788 -2.673175 1.815079 14 1 0 1.588140 -2.101399 0.925484 15 6 0 0.516144 -2.126008 0.989970 16 6 0 0.259786 -0.730994 -1.075300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076518 0.000000 3 H 3.041125 2.091642 0.000000 4 H 2.415467 2.091061 1.824157 0.000000 5 H 2.551787 2.130151 3.474126 4.082628 0.000000 6 H 3.072878 2.137570 2.444540 3.704308 1.751215 7 C 2.195828 1.507869 2.765081 3.485875 1.086905 8 C 2.071841 1.315394 1.074215 1.073260 3.175036 9 H 4.083271 3.451533 3.740701 4.688043 3.801172 10 C 3.451533 3.071021 3.943459 4.525332 3.456184 11 H 2.629792 2.770080 4.545017 4.698899 2.491134 12 H 3.801172 3.456184 4.666025 5.438294 2.424290 13 H 4.688043 4.525332 5.142353 5.350224 5.438294 14 H 3.740701 3.943459 5.268043 5.142353 4.666025 15 C 3.852084 3.756468 4.722620 4.908645 4.496433 16 C 2.830907 2.539595 3.929431 4.480334 2.154666 6 7 8 9 10 6 H 0.000000 7 C 1.084851 0.000000 8 C 2.633284 2.505419 0.000000 9 H 2.629792 2.830907 3.852084 0.000000 10 C 2.770080 2.539595 3.756468 1.076518 0.000000 11 H 3.060388 2.170233 3.990218 3.072878 2.137570 12 H 2.491134 2.154666 4.496433 2.551787 2.130151 13 H 4.698899 4.480334 4.908645 2.415467 2.091061 14 H 4.545017 3.929431 4.722620 3.041125 2.091642 15 C 3.990218 3.609691 4.375529 2.071841 1.315394 16 C 2.170233 1.551569 3.609691 2.195828 1.507869 11 12 13 14 15 11 H 0.000000 12 H 1.751215 0.000000 13 H 3.704308 4.082628 0.000000 14 H 2.444540 3.474126 1.824157 0.000000 15 C 2.633284 3.175036 1.073260 1.074215 0.000000 16 C 1.084851 1.086905 3.485875 2.765081 2.505419 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.326596 1.551908 -0.207755 2 6 0 -0.255361 1.514128 -0.108165 3 1 0 1.575402 2.110966 -0.924901 4 1 0 0.085619 2.673741 -1.814496 5 1 0 -0.080948 1.209439 1.992856 6 1 0 1.340163 0.738551 1.084307 7 6 0 0.255361 0.732552 1.075884 8 6 0 0.503277 2.129090 -0.989387 9 1 0 1.326596 -1.551908 -0.207755 10 6 0 0.255361 -1.514128 -0.108165 11 1 0 -1.340163 -0.738551 1.084307 12 1 0 0.080948 -1.209439 1.992856 13 1 0 -0.085619 -2.673741 -1.814496 14 1 0 -1.575402 -2.110966 -0.924901 15 6 0 -0.503277 -2.129090 -0.989387 16 6 0 -0.255361 -0.732552 1.075884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224172 2.1935337 1.7868519 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7656715788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000538 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691659037 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000239084 -0.000110084 0.000087156 2 6 0.000192315 -0.000167854 -0.000181261 3 1 -0.000289323 0.000013156 0.000020885 4 1 0.000026881 0.000050474 -0.000027041 5 1 -0.000146318 0.000167075 -0.000021402 6 1 -0.000059332 -0.000027535 0.000038687 7 6 -0.000041668 -0.000289136 -0.000157523 8 6 -0.000003779 0.000082612 0.000240500 9 1 -0.000239084 0.000110084 0.000087156 10 6 -0.000192315 0.000167854 -0.000181261 11 1 0.000059332 0.000027535 0.000038687 12 1 0.000146318 -0.000167075 -0.000021402 13 1 -0.000026881 -0.000050474 -0.000027041 14 1 0.000289323 -0.000013156 0.000020885 15 6 0.000003779 -0.000082612 0.000240500 16 6 0.000041668 0.000289136 -0.000157523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289323 RMS 0.000143410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544705 RMS 0.000156553 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.03D-05 DEPred=-3.69D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2643D-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 0.03341 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 0.24961 0.29942 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40107 Eigenvalues --- 0.62982 0.67111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.98540380D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14593 -0.37695 0.23102 Iteration 1 RMS(Cart)= 0.00840653 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R2 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R5 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R10 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R12 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R13 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R14 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R15 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 A1 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A2 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A5 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A6 1.95838 -0.00054 -0.00037 -0.00115 -0.00151 1.95687 A7 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A8 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A9 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A16 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A17 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95838 -0.00054 -0.00037 -0.00115 -0.00151 1.95687 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A22 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -1.10055 -0.00008 -0.00305 -0.00972 -0.01277 -1.11332 D2 3.12707 -0.00009 -0.00337 -0.00885 -0.01222 3.11485 D3 0.99430 0.00001 -0.00290 -0.00880 -0.01171 0.98259 D4 2.03926 -0.00004 -0.00208 -0.01073 -0.01280 2.02646 D5 -0.01630 -0.00005 -0.00241 -0.00985 -0.01225 -0.02856 D6 -2.14908 0.00004 -0.00193 -0.00980 -0.01174 -2.16082 D7 -3.13792 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D8 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D9 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D10 -3.13994 0.00003 -0.00031 0.00218 0.00188 -3.13807 D11 1.11659 0.00001 -0.00249 0.00794 0.00545 1.12203 D12 -1.02074 0.00007 -0.00212 0.00831 0.00619 -1.01455 D13 -3.06086 -0.00003 -0.00229 0.00779 0.00550 -3.05535 D14 -3.06086 -0.00003 -0.00229 0.00779 0.00550 -3.05535 D15 1.08500 0.00003 -0.00192 0.00817 0.00625 1.09125 D16 -0.95511 -0.00007 -0.00209 0.00765 0.00556 -0.94955 D17 -1.02074 0.00007 -0.00212 0.00831 0.00619 -1.01455 D18 3.12512 0.00013 -0.00175 0.00868 0.00693 3.13205 D19 1.08500 0.00003 -0.00192 0.00817 0.00625 1.09125 D20 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D21 -3.13792 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D22 -3.13994 0.00003 -0.00031 0.00218 0.00188 -3.13807 D23 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D24 0.99430 0.00001 -0.00290 -0.00880 -0.01171 0.98259 D25 3.12707 -0.00009 -0.00337 -0.00885 -0.01222 3.11485 D26 -1.10055 -0.00008 -0.00305 -0.00972 -0.01277 -1.11332 D27 -2.14908 0.00004 -0.00193 -0.00980 -0.01174 -2.16082 D28 -0.01630 -0.00005 -0.00241 -0.00985 -0.01225 -0.02856 D29 2.03926 -0.00004 -0.00208 -0.01073 -0.01280 2.02646 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027294 0.001800 NO RMS Displacement 0.008412 0.001200 NO Predicted change in Energy=-4.909038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.315309 1.554316 0.212754 2 6 0 0.244185 1.515871 0.109901 3 1 0 -1.589701 2.115843 0.918825 4 1 0 -0.102290 2.683109 1.810002 5 1 0 0.065436 1.210744 -1.990849 6 1 0 -1.347680 0.725110 -1.077896 7 6 0 -0.262774 0.729753 -1.073018 8 6 0 -0.517497 2.133975 0.986604 9 1 0 -1.315309 -1.554316 0.212754 10 6 0 -0.244185 -1.515871 0.109901 11 1 0 1.347680 -0.725110 -1.077896 12 1 0 -0.065436 -1.210744 -1.990849 13 1 0 0.102290 -2.683109 1.810002 14 1 0 1.589701 -2.115843 0.918825 15 6 0 0.517497 -2.133975 0.986604 16 6 0 0.262774 -0.729753 -1.073018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076738 0.000000 3 H 3.041863 2.092238 0.000000 4 H 2.415566 2.091132 1.824384 0.000000 5 H 2.556578 2.130306 3.467691 4.079517 0.000000 6 H 3.073251 2.137802 2.445324 3.704688 1.751062 7 C 2.196237 1.508073 2.765758 3.486138 1.086962 8 C 2.072203 1.315606 1.074497 1.073280 3.171339 9 H 4.072315 3.445091 3.747518 4.688112 3.795772 10 C 3.445091 3.070825 3.956528 4.532319 3.455929 11 H 2.619658 2.765964 4.548199 4.696629 2.495028 12 H 3.795772 3.455929 4.675015 5.441500 2.425023 13 H 4.688112 4.532319 5.165943 5.370116 5.441500 14 H 3.747518 3.956528 5.292991 5.165943 4.675015 15 C 3.852122 3.763600 4.744031 4.926096 4.500748 16 C 2.824538 2.538203 3.936562 4.482489 2.155664 6 7 8 9 10 6 H 0.000000 7 C 1.084927 0.000000 8 C 2.633679 2.505746 0.000000 9 H 2.619658 2.824538 3.852122 0.000000 10 C 2.765964 2.538203 3.763600 1.076738 0.000000 11 H 3.060736 2.170302 3.989413 3.073251 2.137802 12 H 2.495028 2.155664 4.500748 2.556578 2.130306 13 H 4.696629 4.482489 4.926096 2.415566 2.091132 14 H 4.548199 3.936562 4.744031 3.041863 2.092238 15 C 3.989413 3.612728 4.391652 2.072203 1.315606 16 C 2.170302 1.551245 3.612728 2.196237 1.508073 11 12 13 14 15 11 H 0.000000 12 H 1.751062 0.000000 13 H 3.704688 4.079517 0.000000 14 H 2.445324 3.467691 1.824384 0.000000 15 C 2.633679 3.171339 1.073280 1.074497 0.000000 16 C 1.084927 1.086962 3.486138 2.765758 2.505746 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.328130 1.543376 -0.212156 2 6 0 -0.256724 1.513798 -0.109303 3 1 0 1.572133 2.128929 -0.918227 4 1 0 0.080077 2.683864 -1.809404 5 1 0 -0.075455 1.210161 1.991447 6 1 0 1.341632 0.736241 1.078494 7 6 0 0.256724 0.731904 1.073616 8 6 0 0.499816 2.138185 -0.986006 9 1 0 1.328130 -1.543376 -0.212156 10 6 0 0.256724 -1.513798 -0.109303 11 1 0 -1.341632 -0.736241 1.078494 12 1 0 0.075455 -1.210161 1.991447 13 1 0 -0.080077 -2.683864 -1.809404 14 1 0 -1.572133 -2.128929 -0.918227 15 6 0 -0.499816 -2.138185 -0.986006 16 6 0 -0.256724 -0.731904 1.073616 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477915 2.1837432 1.7825012 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7039145763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000956 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665677 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000065140 -0.000070388 0.000028499 2 6 0.000009099 -0.000033750 0.000023915 3 1 -0.000073061 -0.000048494 0.000042356 4 1 0.000007989 -0.000019679 0.000013407 5 1 -0.000049613 0.000072274 0.000001319 6 1 -0.000001535 -0.000035482 0.000024290 7 6 0.000091533 -0.000179647 -0.000139806 8 6 0.000013576 0.000118996 0.000006019 9 1 -0.000065140 0.000070388 0.000028499 10 6 -0.000009099 0.000033750 0.000023915 11 1 0.000001535 0.000035482 0.000024290 12 1 0.000049613 -0.000072274 0.000001319 13 1 -0.000007989 0.000019679 0.000013407 14 1 0.000073061 0.000048494 0.000042356 15 6 -0.000013576 -0.000118996 0.000006019 16 6 -0.000091533 0.000179647 -0.000139806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179647 RMS 0.000066469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265945 RMS 0.000072927 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.64D-06 DEPred=-4.91D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3924D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00310 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03512 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12674 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16095 0.21309 0.21965 Eigenvalues --- 0.22000 0.22618 0.28736 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37791 Eigenvalues --- 0.62982 0.65043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.56404999D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13723 0.00482 -0.47895 0.33690 Iteration 1 RMS(Cart)= 0.00229330 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R5 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R13 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R14 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 A1 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A2 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A3 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A4 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.95687 -0.00027 -0.00099 -0.00035 -0.00134 1.95553 A7 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A8 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A9 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A16 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A17 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95687 -0.00027 -0.00099 -0.00035 -0.00134 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -1.11332 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D2 3.11485 -0.00006 -0.00334 -0.00056 -0.00390 3.11095 D3 0.98259 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D4 2.02646 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D5 -0.02856 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D6 -2.16082 0.00006 -0.00082 -0.00061 -0.00144 -2.16225 D7 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D8 0.00164 0.00000 0.00125 -0.00110 0.00016 0.00179 D9 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D10 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D11 1.12203 -0.00004 0.00001 -0.00151 -0.00150 1.12053 D12 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D13 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D14 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D15 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09172 D16 -0.94955 -0.00004 0.00051 -0.00079 -0.00028 -0.94983 D17 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D18 3.13205 0.00007 0.00143 -0.00021 0.00122 3.13327 D19 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09172 D20 0.00164 0.00000 0.00125 -0.00110 0.00016 0.00179 D21 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D22 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D23 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D24 0.98259 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D25 3.11485 -0.00006 -0.00334 -0.00056 -0.00390 3.11095 D26 -1.11332 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D27 -2.16082 0.00006 -0.00082 -0.00061 -0.00144 -2.16225 D28 -0.02856 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D29 2.02646 0.00000 -0.00125 -0.00155 -0.00280 2.02366 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008492 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-1.338586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.314960 1.549822 0.214406 2 6 0 0.243808 1.514006 0.109982 3 1 0 -1.589960 2.115699 0.918401 4 1 0 -0.102196 2.679588 1.811319 5 1 0 0.064269 1.212154 -1.991576 6 1 0 -1.347958 0.724141 -1.078542 7 6 0 -0.263048 0.729491 -1.074290 8 6 0 -0.517668 2.132581 0.986625 9 1 0 -1.314960 -1.549822 0.214406 10 6 0 -0.243808 -1.514006 0.109982 11 1 0 1.347958 -0.724141 -1.078542 12 1 0 -0.064269 -1.212154 -1.991576 13 1 0 0.102196 -2.679588 1.811319 14 1 0 1.589960 -2.115699 0.918401 15 6 0 0.517668 -2.132581 0.986625 16 6 0 0.263048 -0.729491 -1.074290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076826 0.000000 3 H 3.042103 2.092434 0.000000 4 H 2.415540 2.091135 1.824477 0.000000 5 H 2.558242 2.130703 3.467107 4.079593 0.000000 6 H 3.073206 2.137801 2.445972 3.704995 1.751049 7 C 2.196313 1.508266 2.766421 3.486472 1.086974 8 C 2.072306 1.315668 1.074594 1.073291 3.171043 9 H 4.065007 3.439143 3.742630 4.680688 3.794357 10 C 3.439143 3.067022 3.954797 4.527784 3.455923 11 H 2.616049 2.764243 4.547948 4.694636 2.496142 12 H 3.794357 3.455923 4.676569 5.441424 2.427713 13 H 4.680688 4.527784 5.162893 5.363072 5.441424 14 H 3.742630 3.954797 5.293073 5.162893 4.676569 15 C 3.846049 3.760465 4.742850 4.921516 4.501388 16 C 2.821795 2.536957 3.936948 4.481290 2.156597 6 7 8 9 10 6 H 0.000000 7 C 1.084932 0.000000 8 C 2.634008 2.506164 0.000000 9 H 2.616049 2.821795 3.846049 0.000000 10 C 2.764243 2.536957 3.760465 1.076826 0.000000 11 H 3.060307 2.169885 3.988274 3.073206 2.137801 12 H 2.496142 2.156597 4.501388 2.558242 2.130703 13 H 4.694636 4.481290 4.921516 2.415540 2.091135 14 H 4.547948 3.936948 4.742850 3.042103 2.092434 15 C 3.988274 3.612249 4.389023 2.072306 1.315668 16 C 2.169885 1.550937 3.612249 2.196313 1.508266 11 12 13 14 15 11 H 0.000000 12 H 1.751049 0.000000 13 H 3.704995 4.079593 0.000000 14 H 2.445972 3.467107 1.824477 0.000000 15 C 2.634008 3.171043 1.073291 1.074594 0.000000 16 C 1.084932 1.086974 3.486472 2.766421 2.506164 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.328202 1.538489 -0.214062 2 6 0 -0.256782 1.511859 -0.109638 3 1 0 1.571759 2.129256 -0.918057 4 1 0 0.079214 2.680366 -1.810975 5 1 0 -0.074662 1.211558 1.991920 6 1 0 1.341698 0.735674 1.078886 7 6 0 0.256782 0.731720 1.074634 8 6 0 0.499361 2.136942 -0.986281 9 1 0 1.328202 -1.538489 -0.214062 10 6 0 0.256782 -1.511859 -0.109638 11 1 0 -1.341698 -0.735674 1.078886 12 1 0 0.074662 -1.211558 1.991920 13 1 0 -0.079214 -2.680366 -1.810975 14 1 0 -1.571759 -2.129256 -0.918057 15 6 0 -0.499361 -2.136942 -0.986281 16 6 0 -0.256782 -0.731720 1.074634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429908 2.1870196 1.7840727 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375556434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000002352 -0.000006333 -0.000008956 2 6 0.000009267 0.000021353 0.000030407 3 1 0.000002155 0.000009143 -0.000002202 4 1 0.000000948 0.000004085 -0.000010653 5 1 0.000010062 -0.000013904 0.000013048 6 1 -0.000010897 -0.000002288 -0.000001848 7 6 -0.000010604 -0.000047364 -0.000021656 8 6 -0.000005230 -0.000026329 0.000001862 9 1 -0.000002352 0.000006333 -0.000008956 10 6 -0.000009267 -0.000021353 0.000030407 11 1 0.000010897 0.000002288 -0.000001848 12 1 -0.000010062 0.000013904 0.000013048 13 1 -0.000000948 -0.000004085 -0.000010653 14 1 -0.000002155 -0.000009143 -0.000002202 15 6 0.000005230 0.000026329 0.000001862 16 6 0.000010604 0.000047364 -0.000021656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047364 RMS 0.000015755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057324 RMS 0.000010060 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.34D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4961D-02 Trust test= 9.84D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00308 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09180 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19915 0.21963 Eigenvalues --- 0.22000 0.22428 0.27938 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 --- 0.62982 0.65047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67306109D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88856 0.14277 -0.00121 -0.07206 0.04194 Iteration 1 RMS(Cart)= 0.00081372 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.98D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R5 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R13 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 A1 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A2 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A5 1.91951 0.00001 0.00002 0.00004 0.00007 1.91958 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00004 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D2 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D3 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D4 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D5 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D6 -2.16225 -0.00001 -0.00074 -0.00009 -0.00083 -2.16308 D7 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D8 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D9 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D10 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D11 1.12053 0.00001 -0.00026 -0.00031 -0.00057 1.11997 D12 -1.01469 0.00000 -0.00033 -0.00034 -0.00066 -1.01535 D13 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D14 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D15 1.09172 0.00000 -0.00036 -0.00046 -0.00081 1.09091 D16 -0.94983 -0.00001 -0.00032 -0.00054 -0.00086 -0.95069 D17 -1.01469 0.00000 -0.00033 -0.00034 -0.00066 -1.01535 D18 3.13327 0.00000 -0.00039 -0.00037 -0.00076 3.13252 D19 1.09172 0.00000 -0.00036 -0.00046 -0.00081 1.09091 D20 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D21 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D22 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D23 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D24 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D25 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D26 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D27 -2.16225 -0.00001 -0.00074 -0.00009 -0.00083 -2.16308 D28 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D29 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002363 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-3.524897D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.314682 1.548913 0.215406 2 6 0 0.243567 1.513784 0.110348 3 1 0 -1.590346 2.116949 0.917374 4 1 0 -0.102781 2.680041 1.811109 5 1 0 0.064716 1.212127 -1.991281 6 1 0 -1.347948 0.724164 -1.078820 7 6 0 -0.263024 0.729438 -1.074180 8 6 0 -0.518092 2.132997 0.986369 9 1 0 -1.314682 -1.548913 0.215406 10 6 0 -0.243567 -1.513784 0.110348 11 1 0 1.347948 -0.724164 -1.078820 12 1 0 -0.064716 -1.212127 -1.991281 13 1 0 0.102781 -2.680041 1.811109 14 1 0 1.590346 -2.116949 0.917374 15 6 0 0.518092 -2.132997 0.986369 16 6 0 0.263024 -0.729438 -1.074180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076828 0.000000 3 H 3.042139 2.092448 0.000000 4 H 2.415557 2.091101 1.824469 0.000000 5 H 2.558380 2.130687 3.466729 4.079338 0.000000 6 H 3.073244 2.137882 2.446098 3.705076 1.751089 7 C 2.196298 1.508290 2.766452 3.486462 1.086957 8 C 2.072341 1.315660 1.074592 1.073284 3.170814 9 H 4.063260 3.437919 3.742632 4.679640 3.794146 10 C 3.437919 3.066507 3.955670 4.527757 3.455788 11 H 2.615914 2.764451 4.548658 4.695202 2.495695 12 H 3.794146 3.455788 4.676598 5.441378 2.427706 13 H 4.679640 4.527757 5.164935 5.364023 5.441378 14 H 3.742632 3.955670 5.295536 5.164935 4.676598 15 C 3.845179 3.760557 4.744714 4.922501 4.501311 16 C 2.821329 2.536835 3.937409 4.481434 2.156403 6 7 8 9 10 6 H 0.000000 7 C 1.084947 0.000000 8 C 2.634098 2.506171 0.000000 9 H 2.615914 2.821329 3.845179 0.000000 10 C 2.764451 2.536835 3.760557 1.076828 0.000000 11 H 3.060313 2.169842 3.988794 3.073244 2.137882 12 H 2.495695 2.156403 4.501311 2.558380 2.130687 13 H 4.695202 4.481434 4.922501 2.415557 2.091101 14 H 4.548658 3.937409 4.744714 3.042139 2.092448 15 C 3.988794 3.612414 4.390032 2.072341 1.315660 16 C 2.169842 1.550822 3.612414 2.196298 1.508290 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 H 3.705076 4.079338 0.000000 14 H 2.446098 3.466729 1.824469 0.000000 15 C 2.634098 3.170814 1.073284 1.074592 0.000000 16 C 1.084947 1.086957 3.486462 2.766452 2.506171 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.328067 1.537452 -0.215014 2 6 0 -0.256688 1.511614 -0.109956 3 1 0 1.571925 2.130663 -0.916982 4 1 0 0.079532 2.680832 -1.810717 5 1 0 -0.075226 1.211520 1.991673 6 1 0 1.341616 0.735828 1.079212 7 6 0 0.256688 0.731692 1.074571 8 6 0 0.499572 2.137410 -0.985977 9 1 0 1.328067 -1.537452 -0.215014 10 6 0 0.256688 -1.511614 -0.109956 11 1 0 -1.341616 -0.735828 1.079212 12 1 0 0.075226 -1.211520 1.991673 13 1 0 -0.079532 -2.680832 -1.810717 14 1 0 -1.571925 -2.130663 -0.916982 15 6 0 -0.499572 -2.137410 -0.985977 16 6 0 -0.256688 -0.731692 1.074571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446559 2.1866109 1.7839112 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382910977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\f\3-21 G symmetrize\Guessed TS chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000001095 -0.000003535 -0.000002587 2 6 -0.000003104 0.000014592 0.000007076 3 1 0.000001516 -0.000002282 0.000001714 4 1 0.000000005 -0.000002853 0.000003110 5 1 0.000000521 0.000004068 0.000001333 6 1 0.000002330 0.000001441 0.000001247 7 6 0.000002099 -0.000009244 -0.000004920 8 6 0.000000080 0.000005285 -0.000006973 9 1 0.000001095 0.000003535 -0.000002587 10 6 0.000003104 -0.000014592 0.000007076 11 1 -0.000002330 -0.000001441 0.000001247 12 1 -0.000000521 -0.000004068 0.000001333 13 1 -0.000000005 0.000002853 0.000003110 14 1 -0.000001516 0.000002282 0.000001714 15 6 -0.000000080 -0.000005285 -0.000006973 16 6 -0.000002099 0.000009244 -0.000004920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014592 RMS 0.000004742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010273 RMS 0.000003232 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.74D-08 DEPred=-3.52D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.35D-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 0.03735 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20610 0.21963 Eigenvalues --- 0.22000 0.22805 0.28651 0.31563 0.32103 Eigenvalues --- 0.35190 0.35283 0.35410 0.35714 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37729 Eigenvalues --- 0.62982 0.65019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60633441D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84561 0.15586 -0.00218 0.00469 -0.00397 Iteration 1 RMS(Cart)= 0.00009096 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.65D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R13 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D2 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D3 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D4 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D5 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D6 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D7 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D8 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D9 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D10 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D11 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 D12 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D13 -3.05695 0.00000 -0.00005 0.00006 0.00000 -3.05695 D14 -3.05695 0.00000 -0.00005 0.00006 0.00000 -3.05695 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D19 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D20 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D21 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D22 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D23 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D24 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D25 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D26 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D27 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D28 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D29 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.405357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(2,7) 1.5083 -DE/DX = 0.0 ! ! R3 R(2,8) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,8) 1.0746 -DE/DX = 0.0 ! ! R5 R(4,8) 1.0733 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R8 R(7,16) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(10,15) 1.3157 -DE/DX = 0.0 ! ! R11 R(10,16) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,16) 1.0849 -DE/DX = 0.0 ! ! R13 R(12,16) 1.087 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(1,2,7) 115.3201 -DE/DX = 0.0 ! ! A2 A(1,2,8) 119.7048 -DE/DX = 0.0 ! ! A3 A(7,2,8) 124.9751 -DE/DX = 0.0 ! ! A4 A(2,7,5) 109.2943 -DE/DX = 0.0 ! ! A5 A(2,7,6) 109.9836 -DE/DX = 0.0 ! ! A6 A(2,7,16) 112.0405 -DE/DX = 0.0 ! ! A7 A(5,7,6) 107.4615 -DE/DX = 0.0 ! ! A8 A(5,7,16) 108.389 -DE/DX = 0.0 ! ! A9 A(6,7,16) 109.5498 -DE/DX = 0.0 ! ! A10 A(2,8,3) 121.8623 -DE/DX = 0.0 ! ! A11 A(2,8,4) 121.8382 -DE/DX = 0.0 ! ! A12 A(3,8,4) 116.2993 -DE/DX = 0.0 ! ! A13 A(9,10,15) 119.7048 -DE/DX = 0.0 ! ! A14 A(9,10,16) 115.3201 -DE/DX = 0.0 ! ! A15 A(15,10,16) 124.9751 -DE/DX = 0.0 ! ! A16 A(10,15,13) 121.8382 -DE/DX = 0.0 ! ! A17 A(10,15,14) 121.8623 -DE/DX = 0.0 ! ! A18 A(13,15,14) 116.2993 -DE/DX = 0.0 ! ! A19 A(7,16,10) 112.0405 -DE/DX = 0.0 ! ! A20 A(7,16,11) 109.5498 -DE/DX = 0.0 ! ! A21 A(7,16,12) 108.389 -DE/DX = 0.0 ! ! A22 A(10,16,11) 109.9836 -DE/DX = 0.0 ! ! A23 A(10,16,12) 109.2943 -DE/DX = 0.0 ! ! A24 A(11,16,12) 107.4615 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -64.0447 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) 178.2065 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 56.1091 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) 115.9106 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) -1.8382 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -123.9356 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) -179.7198 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 0.1143 -DE/DX = 0.0 ! ! D9 D(7,2,8,3) 0.3267 -DE/DX = 0.0 ! ! D10 D(7,2,8,4) -179.8392 -DE/DX = 0.0 ! ! D11 D(2,7,16,10) 64.1694 -DE/DX = 0.0 ! ! D12 D(2,7,16,11) -58.1754 -DE/DX = 0.0 ! ! D13 D(2,7,16,12) -175.1506 -DE/DX = 0.0 ! ! D14 D(5,7,16,10) -175.1506 -DE/DX = 0.0 ! ! D15 D(5,7,16,11) 62.5047 -DE/DX = 0.0 ! ! D16 D(5,7,16,12) -54.4705 -DE/DX = 0.0 ! ! D17 D(6,7,16,10) -58.1754 -DE/DX = 0.0 ! ! D18 D(6,7,16,11) 179.4799 -DE/DX = 0.0 ! ! D19 D(6,7,16,12) 62.5047 -DE/DX = 0.0 ! ! D20 D(9,10,15,13) 0.1143 -DE/DX = 0.0 ! ! D21 D(9,10,15,14) -179.7198 -DE/DX = 0.0 ! ! D22 D(16,10,15,13) -179.8392 -DE/DX = 0.0 ! ! D23 D(16,10,15,14) 0.3267 -DE/DX = 0.0 ! ! D24 D(9,10,16,7) 56.1091 -DE/DX = 0.0 ! ! D25 D(9,10,16,11) 178.2065 -DE/DX = 0.0 ! ! D26 D(9,10,16,12) -64.0447 -DE/DX = 0.0 ! ! D27 D(15,10,16,7) -123.9356 -DE/DX = 0.0 ! ! D28 D(15,10,16,11) -1.8382 -DE/DX = 0.0 ! ! D29 D(15,10,16,12) 115.9106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.314682 1.548913 0.215406 2 6 0 0.243567 1.513784 0.110348 3 1 0 -1.590346 2.116949 0.917374 4 1 0 -0.102781 2.680041 1.811109 5 1 0 0.064716 1.212127 -1.991281 6 1 0 -1.347948 0.724164 -1.078820 7 6 0 -0.263024 0.729438 -1.074180 8 6 0 -0.518092 2.132997 0.986369 9 1 0 -1.314682 -1.548913 0.215406 10 6 0 -0.243567 -1.513784 0.110348 11 1 0 1.347948 -0.724164 -1.078820 12 1 0 -0.064716 -1.212127 -1.991281 13 1 0 0.102781 -2.680041 1.811109 14 1 0 1.590346 -2.116949 0.917374 15 6 0 0.518092 -2.132997 0.986369 16 6 0 0.263024 -0.729438 -1.074180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076828 0.000000 3 H 3.042139 2.092448 0.000000 4 H 2.415557 2.091101 1.824469 0.000000 5 H 2.558380 2.130687 3.466729 4.079338 0.000000 6 H 3.073244 2.137882 2.446098 3.705076 1.751089 7 C 2.196298 1.508290 2.766452 3.486462 1.086957 8 C 2.072341 1.315660 1.074592 1.073284 3.170814 9 H 4.063260 3.437919 3.742632 4.679640 3.794146 10 C 3.437919 3.066507 3.955670 4.527757 3.455788 11 H 2.615914 2.764451 4.548658 4.695202 2.495695 12 H 3.794146 3.455788 4.676598 5.441378 2.427706 13 H 4.679640 4.527757 5.164935 5.364023 5.441378 14 H 3.742632 3.955670 5.295536 5.164935 4.676598 15 C 3.845179 3.760557 4.744714 4.922501 4.501311 16 C 2.821329 2.536835 3.937409 4.481434 2.156403 6 7 8 9 10 6 H 0.000000 7 C 1.084947 0.000000 8 C 2.634098 2.506171 0.000000 9 H 2.615914 2.821329 3.845179 0.000000 10 C 2.764451 2.536835 3.760557 1.076828 0.000000 11 H 3.060313 2.169842 3.988794 3.073244 2.137882 12 H 2.495695 2.156403 4.501311 2.558380 2.130687 13 H 4.695202 4.481434 4.922501 2.415557 2.091101 14 H 4.548658 3.937409 4.744714 3.042139 2.092448 15 C 3.988794 3.612414 4.390032 2.072341 1.315660 16 C 2.169842 1.550822 3.612414 2.196298 1.508290 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 H 3.705076 4.079338 0.000000 14 H 2.446098 3.466729 1.824469 0.000000 15 C 2.634098 3.170814 1.073284 1.074592 0.000000 16 C 1.084947 1.086957 3.486462 2.766452 2.506171 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.328067 1.537452 -0.215014 2 6 0 -0.256688 1.511614 -0.109956 3 1 0 1.571925 2.130663 -0.916982 4 1 0 0.079532 2.680832 -1.810717 5 1 0 -0.075226 1.211520 1.991673 6 1 0 1.341616 0.735828 1.079212 7 6 0 0.256688 0.731692 1.074571 8 6 0 0.499572 2.137410 -0.985977 9 1 0 1.328067 -1.537452 -0.215014 10 6 0 0.256688 -1.511614 -0.109956 11 1 0 -1.341616 -0.735828 1.079212 12 1 0 0.075226 -1.211520 1.991673 13 1 0 -0.079532 -2.680832 -1.810717 14 1 0 -1.571925 -2.130663 -0.916982 15 6 0 -0.499572 -2.137410 -0.985977 16 6 0 -0.256688 -0.731692 1.074571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446559 2.1866109 1.7839112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 H 0.461019 0.398152 0.002328 -0.002165 -0.000154 0.002267 2 C 0.398152 5.266748 -0.055068 -0.051146 -0.048812 -0.050528 3 H 0.002328 -0.055068 0.472004 -0.021818 0.000080 0.002358 4 H -0.002165 -0.051146 -0.021818 0.467188 -0.000064 0.000056 5 H -0.000154 -0.048812 0.000080 -0.000064 0.503809 -0.023223 6 H 0.002267 -0.050528 0.002358 0.000056 -0.023223 0.501007 7 C -0.041260 0.267077 -0.001964 0.002631 0.387702 0.391223 8 C -0.040205 0.549010 0.399978 0.396374 0.000533 0.001954 9 H 0.000019 0.000186 0.000028 0.000001 -0.000024 0.001946 10 C 0.000186 0.001762 0.000027 0.000006 0.003923 -0.001258 11 H 0.001946 -0.001258 0.000004 0.000001 -0.001294 0.002908 12 H -0.000024 0.003923 0.000000 0.000001 -0.001409 -0.001294 13 H 0.000001 0.000006 0.000000 0.000000 0.000001 0.000001 14 H 0.000028 0.000027 0.000000 0.000000 0.000000 0.000004 15 C 0.000060 0.000696 0.000000 0.000004 -0.000049 0.000080 16 C -0.000404 -0.090307 0.000001 -0.000071 -0.045026 -0.041200 7 8 9 10 11 12 1 H -0.041260 -0.040205 0.000019 0.000186 0.001946 -0.000024 2 C 0.267077 0.549010 0.000186 0.001762 -0.001258 0.003923 3 H -0.001964 0.399978 0.000028 0.000027 0.000004 0.000000 4 H 0.002631 0.396374 0.000001 0.000006 0.000001 0.000001 5 H 0.387702 0.000533 -0.000024 0.003923 -0.001294 -0.001409 6 H 0.391223 0.001954 0.001946 -0.001258 0.002908 -0.001294 7 C 5.458653 -0.078349 -0.000404 -0.090307 -0.041200 -0.045026 8 C -0.078349 5.187656 0.000060 0.000696 0.000080 -0.000049 9 H -0.000404 0.000060 0.461019 0.398152 0.002267 -0.000154 10 C -0.090307 0.000696 0.398152 5.266748 -0.050528 -0.048812 11 H -0.041200 0.000080 0.002267 -0.050528 0.501007 -0.023223 12 H -0.045026 -0.000049 -0.000154 -0.048812 -0.023223 0.503809 13 H -0.000071 0.000004 -0.002165 -0.051146 0.000056 -0.000064 14 H 0.000001 0.000000 0.002328 -0.055068 0.002358 0.000080 15 C 0.000848 -0.000064 -0.040205 0.549010 0.001954 0.000533 16 C 0.248416 0.000848 -0.041260 0.267077 0.391223 0.387702 13 14 15 16 1 H 0.000001 0.000028 0.000060 -0.000404 2 C 0.000006 0.000027 0.000696 -0.090307 3 H 0.000000 0.000000 0.000000 0.000001 4 H 0.000000 0.000000 0.000004 -0.000071 5 H 0.000001 0.000000 -0.000049 -0.045026 6 H 0.000001 0.000004 0.000080 -0.041200 7 C -0.000071 0.000001 0.000848 0.248416 8 C 0.000004 0.000000 -0.000064 0.000848 9 H -0.002165 0.002328 -0.040205 -0.041260 10 C -0.051146 -0.055068 0.549010 0.267077 11 H 0.000056 0.002358 0.001954 0.391223 12 H -0.000064 0.000080 0.000533 0.387702 13 H 0.467188 -0.021818 0.396374 0.002631 14 H -0.021818 0.472004 0.399978 -0.001964 15 C 0.396374 0.399978 5.187656 -0.078349 16 C 0.002631 -0.001964 -0.078349 5.458653 Mulliken charges: 1 1 H 0.218208 2 C -0.190465 3 H 0.202042 4 H 0.209003 5 H 0.224008 6 H 0.213698 7 C -0.457970 8 C -0.418525 9 H 0.218208 10 C -0.190465 11 H 0.213698 12 H 0.224008 13 H 0.209003 14 H 0.202042 15 C -0.418525 16 C -0.457970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.027743 7 C -0.020263 8 C -0.007480 10 C 0.027743 15 C -0.007480 16 C -0.020263 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8251 ZZZZ= -250.2974 XXXY= -34.7291 XXXZ= 0.0000 YYYX= -40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1782 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382910977D+02 E-N=-9.757276622144D+02 KE= 2.312793204698D+02 Symmetry A KE= 1.166988397734D+02 Symmetry B KE= 1.145804806965D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|KWL11|16-Mar-201 4|0||# opt hf/3-21g scrf=check geom=connectivity||Title Card Required| |0,1|H,1.3146817067,1.5489130666,0.2154060313|C,0.2435670743,1.5137839 649,0.1103475351|H,-1.5903464851,2.116949107,0.9173738903|H,-0.1027806 041,2.6800411914,1.8111088613|H,0.0647156081,1.212126798,-1.9912810778 |H,-1.3479481983,0.7241643122,-1.0788200086|C,-0.2630242653,0.72943824 31,-1.0741797356|C,-0.5180917143,2.1329968393,0.9863685041|H,-1.314681 7067,-1.5489130666,0.2154060313|C,-0.2435670743,-1.5137839649,0.110347 5351|H,1.3479481983,-0.7241643122,-1.0788200086|H,-0.0647156081,-1.212 126798,-1.9912810778|H,0.1027806041,-2.6800411914,1.8111088613|H,1.590 3464851,-2.116949107,0.9173738903|C,0.5180917143,-2.1329968393,0.98636 85041|C,0.2630242653,-0.7294382431,-1.0741797356||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.691667|RMSD=4.692e-009|RMSF=4.742e-006|Dipole=0 .,0.,-0.1497263|Quadrupole=1.8778762,-2.2049593,0.3270831,0.1538113,0. ,0.|PG=C02 [X(C6H10)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 16:35:10 2014.