Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4432. 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 25-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_gauche2_321g.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.88525 -0.37705 0. H -1.36262 -1.30442 -0.30518 H -0.88052 -0.35352 1.08462 C -1.67171 0.79059 -0.54021 C -2.21752 1.73762 0.19235 H -1.7677 0.82316 -1.61279 H -2.76344 2.55006 -0.24805 H -2.13838 1.74268 1.26437 C 1.91525 1.73075 -0.71684 H 2.46388 2.54136 -0.27642 H 1.83613 1.73611 -1.78887 C 1.36629 0.78553 0.01568 C 0.57594 -0.37947 -0.52456 H 1.46238 0.81775 1.08826 H 1.05023 -1.30844 -0.2194 H 0.5713 -0.3559 -1.60918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(1,13) 1.5525 estimate D2E/DX2 ! ! R5 R(4,5) 1.3158 estimate D2E/DX2 ! ! R6 R(4,6) 1.0774 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.075 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.5079 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0868 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5277 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3343 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.4946 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.099 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4955 estimate D2E/DX2 ! ! A6 A(4,1,13) 111.7806 estimate D2E/DX2 ! ! A7 A(1,4,5) 125.0449 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.2484 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.7052 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8253 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8742 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.3001 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8254 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8742 estimate D2E/DX2 ! ! A16 A(9,12,13) 125.045 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7052 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2483 estimate D2E/DX2 ! ! A19 A(1,13,12) 111.7806 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.4947 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.4956 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.3343 estimate D2E/DX2 ! ! A23 A(12,13,16) 110.0988 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.5276 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 121.0257 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -59.4246 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 3.1046 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.3458 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -118.8274 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 60.7222 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -172.1672 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -51.5296 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 65.5547 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -55.0828 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 65.5547 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -177.3609 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 67.1954 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -172.1671 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -55.0827 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 179.6632 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -0.1019 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.1322 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.6329 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 179.6632 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1323 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -0.1019 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.6328 estimate D2E/DX2 ! ! D24 D(9,12,13,1) -118.8273 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 121.0257 estimate D2E/DX2 ! ! D26 D(9,12,13,16) 3.1047 estimate D2E/DX2 ! ! D27 D(14,12,13,1) 60.7222 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -59.4248 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -177.3458 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885246 -0.377049 0.000000 2 1 0 -1.362620 -1.304423 -0.305180 3 1 0 -0.880523 -0.353522 1.084621 4 6 0 -1.671708 0.790594 -0.540206 5 6 0 -2.217522 1.737619 0.192345 6 1 0 -1.767696 0.823165 -1.612787 7 1 0 -2.763444 2.550062 -0.248053 8 1 0 -2.138382 1.742680 1.264374 9 6 0 1.915252 1.730754 -0.716842 10 1 0 2.463875 2.541363 -0.276422 11 1 0 1.836129 1.736109 -1.788871 12 6 0 1.366289 0.785530 0.015682 13 6 0 0.575944 -0.379474 -0.524556 14 1 0 1.462384 0.817752 1.088264 15 1 0 1.050229 -1.308440 -0.219403 16 1 0 0.571301 -0.355900 -1.609177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084886 1.751621 0.000000 4 C 1.507891 2.130697 2.138934 0.000000 5 C 2.506746 3.198814 2.637535 1.315827 0.000000 6 H 2.195521 2.529931 3.073708 1.077360 2.072938 7 H 3.486709 4.101539 3.708397 2.091164 1.073334 8 H 2.768076 3.514277 2.451241 2.093027 1.074958 9 C 3.577637 4.486224 3.925027 3.712329 4.231606 10 H 4.450859 5.425215 4.627936 4.498647 4.772968 11 H 3.882187 4.655982 4.472551 3.841625 4.511907 12 C 2.534018 3.452217 2.736464 3.088440 3.712329 13 C 1.552495 2.159094 2.170581 2.534017 3.577636 14 H 2.850129 3.798152 2.619372 3.532023 3.897504 15 H 2.159095 2.414377 2.517966 3.452217 4.486224 16 H 2.170582 2.517966 3.060122 2.736464 3.925027 6 7 8 9 10 6 H 0.000000 7 H 2.415820 0.000000 8 H 3.043184 1.824830 0.000000 9 C 3.897504 4.772968 4.511907 0.000000 10 H 4.758599 5.227403 4.918609 1.073333 0.000000 11 H 3.721831 4.918609 5.011894 1.074958 1.824829 12 C 3.532023 4.498647 3.841626 1.315827 2.091165 13 C 2.850129 4.450859 3.882187 2.506747 3.486709 14 H 4.210596 4.758599 3.721831 2.072937 2.415820 15 H 3.798152 5.425215 4.655982 3.198814 4.101540 16 H 2.619373 4.627937 4.472551 2.637535 3.708397 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768077 1.507891 0.000000 14 H 3.043184 1.077360 2.195521 0.000000 15 H 3.514278 2.130697 1.086758 2.529932 0.000000 16 H 2.451241 2.138933 1.084887 3.073707 1.751621 16 16 H 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 6 0 -0.072676 -0.772838 1.087321 2 1 0 0.341073 -1.158004 2.015493 3 1 0 -1.124499 -1.037587 1.063771 4 6 0 0.646373 -1.402432 -0.079004 5 6 0 0.072676 -2.114554 -1.025129 6 1 0 1.709217 -1.229171 -0.111400 7 1 0 0.635171 -2.535349 -1.836657 8 1 0 -0.985434 -2.304060 -1.030337 9 6 0 -0.072676 2.114554 -1.025129 10 1 0 -0.635171 2.535349 -1.836657 11 1 0 0.985434 2.304060 -1.030337 12 6 0 -0.646373 1.402432 -0.079004 13 6 0 0.072676 0.772838 1.087321 14 1 0 -1.709217 1.229171 -0.111400 15 1 0 -0.341073 1.158004 2.015493 16 1 0 1.124499 1.037587 1.063771 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323972 2.2749561 1.8234435 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 219.2362865888 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) = -231.691578582 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 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77847 1.97616 2.18221 2.27663 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459647 0.387635 0.391173 0.268847 -0.078621 -0.041344 2 H 0.387635 0.504489 -0.023300 -0.048454 0.000915 -0.000442 3 H 0.391173 -0.023300 0.500304 -0.049949 0.001886 0.002264 4 C 0.268847 -0.048454 -0.049949 5.267899 0.548310 0.398272 5 C -0.078621 0.000915 0.001886 0.548310 5.185860 -0.040427 6 H -0.041344 -0.000442 0.002264 0.398272 -0.040427 0.462425 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054758 0.399826 0.002328 9 C 0.000742 -0.000048 0.000118 0.000819 -0.000011 0.000025 10 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 11 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 12 C -0.091710 0.003914 -0.001502 0.001073 0.000819 0.000144 13 C 0.246642 -0.044727 -0.041276 -0.091710 0.000742 -0.000211 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.044727 -0.001539 -0.000988 0.003914 -0.000048 -0.000032 16 H -0.041276 -0.000988 0.002894 -0.001502 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.000071 -0.000006 -0.091710 2 H -0.000063 0.000067 -0.000048 0.000001 0.000000 0.003914 3 H 0.000054 0.002350 0.000118 0.000000 0.000006 -0.001502 4 C -0.051179 -0.054758 0.000819 0.000007 0.000060 0.001073 5 C 0.396277 0.399826 -0.000011 0.000009 0.000002 0.000819 6 H -0.002170 0.002328 0.000025 0.000000 0.000032 0.000144 7 H 0.467700 -0.021811 0.000009 0.000000 0.000000 0.000007 8 H -0.021811 0.471515 0.000002 0.000000 0.000000 0.000060 9 C 0.000009 0.000002 5.185860 0.396277 0.399826 0.548310 10 H 0.000000 0.000000 0.396277 0.467700 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471515 -0.054758 12 C 0.000007 0.000060 0.548310 -0.051179 -0.054758 5.267899 13 C -0.000071 -0.000006 -0.078621 0.002621 -0.002003 0.268847 14 H 0.000000 0.000032 -0.040427 -0.002170 0.002328 0.398272 15 H 0.000001 0.000000 0.000915 -0.000063 0.000067 -0.048454 16 H 0.000000 0.000006 0.001886 0.000054 0.002350 -0.049949 13 14 15 16 1 C 0.246642 -0.000211 -0.044727 -0.041276 2 H -0.044727 -0.000032 -0.001539 -0.000988 3 H -0.041276 0.001932 -0.000988 0.002894 4 C -0.091710 0.000144 0.003914 -0.001502 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078621 -0.040427 0.000915 0.001886 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268847 0.398272 -0.048454 -0.049949 13 C 5.459647 -0.041344 0.387635 0.391173 14 H -0.041344 0.462425 -0.000442 0.002264 15 H 0.387635 -0.000442 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500304 Mulliken charges: 1 1 C -0.457338 2 H 0.222573 3 H 0.214035 4 C -0.191793 5 C -0.415683 6 H 0.217191 7 H 0.208624 8 H 0.202394 9 C -0.415683 10 H 0.208624 11 H 0.202394 12 C -0.191793 13 C -0.457338 14 H 0.217191 15 H 0.222573 16 H 0.214035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025397 5 C -0.004666 9 C -0.004666 12 C 0.025397 13 C -0.020731 Electronic spatial extent (au): = 723.6822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3846 YY= -41.8844 ZZ= -38.1956 XY= 0.8372 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4369 YY= -3.0628 ZZ= 0.6259 XY= 0.8372 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8834 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0303 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6265 XYZ= 0.7453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.2202 YYYY= -676.1225 ZZZZ= -258.8135 XXXY= 35.3432 XXXZ= 0.0000 YYYX= 45.8216 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.0625 XXZZ= -61.7145 YYZZ= -133.0321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4292 N-N= 2.192362865888D+02 E-N=-9.767338854742D+02 KE= 2.312753322051D+02 Symmetry A KE= 1.166859048363D+02 Symmetry B KE= 1.145894273687D+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 6 -0.000016521 -0.000000284 -0.000031895 2 1 0.000015176 0.000029936 -0.000000416 3 1 -0.000009262 -0.000001612 -0.000039580 4 6 -0.000154089 0.000370496 0.000099394 5 6 -0.000028538 -0.000378240 0.000027522 6 1 0.000028465 0.000064019 0.000328515 7 1 -0.000012498 -0.000007727 0.000029109 8 1 -0.000039790 -0.000076227 -0.000340063 9 6 0.000027279 -0.000378332 -0.000027533 10 1 0.000012472 -0.000007768 -0.000029109 11 1 0.000039536 -0.000076369 0.000340061 12 6 0.000155322 0.000369984 -0.000099384 13 6 0.000016520 -0.000000339 0.000031895 14 1 -0.000028252 0.000064122 -0.000328514 15 1 -0.000015077 0.000029986 0.000000417 16 1 0.000009256 -0.000001644 0.000039580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378332 RMS 0.000152279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773508 RMS 0.000213996 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.24251076D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02653951 RMS(Int)= 0.00022649 Iteration 2 RMS(Cart)= 0.00033169 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 9.70D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R2 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.93379 0.00023 0.00000 0.00083 0.00083 2.93463 R5 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R6 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R7 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R8 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R9 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R10 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A2 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A3 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A4 1.92159 -0.00029 0.00000 -0.00070 -0.00071 1.92088 A5 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A6 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A7 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A8 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A11 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A15 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A16 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A17 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00071 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 2.11230 -0.00022 0.00000 -0.02269 -0.02269 2.08960 D2 -1.03716 -0.00011 0.00000 -0.01639 -0.01639 -1.05354 D3 0.05419 -0.00006 0.00000 -0.02084 -0.02084 0.03335 D4 -3.09527 0.00005 0.00000 -0.01453 -0.01453 -3.10980 D5 -2.07393 -0.00027 0.00000 -0.02390 -0.02390 -2.09783 D6 1.05980 -0.00016 0.00000 -0.01759 -0.01759 1.04221 D7 -3.00488 0.00003 0.00000 -0.01555 -0.01555 -3.02044 D8 -0.89936 0.00006 0.00000 -0.01599 -0.01600 -0.91536 D9 1.14414 -0.00006 0.00000 -0.01776 -0.01776 1.12638 D10 -0.96138 -0.00009 0.00000 -0.01732 -0.01732 -0.97870 D11 1.14414 -0.00006 0.00000 -0.01776 -0.01776 1.12638 D12 -3.09553 -0.00018 0.00000 -0.01953 -0.01953 -3.11507 D13 1.17278 -0.00001 0.00000 -0.01511 -0.01511 1.15767 D14 -3.00488 0.00003 0.00000 -0.01555 -0.01555 -3.02044 D15 -0.96138 -0.00009 0.00000 -0.01732 -0.01732 -0.97870 D16 3.13571 0.00007 0.00000 0.00373 0.00373 3.13944 D17 -0.00178 0.00001 0.00000 0.00188 0.00188 0.00010 D18 0.00231 -0.00004 0.00000 -0.00285 -0.00284 -0.00054 D19 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D20 3.13571 0.00007 0.00000 0.00373 0.00373 3.13944 D21 0.00231 -0.00004 0.00000 -0.00285 -0.00284 -0.00054 D22 -0.00178 0.00001 0.00000 0.00188 0.00188 0.00010 D23 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D24 -2.07393 -0.00027 0.00000 -0.02390 -0.02390 -2.09783 D25 2.11230 -0.00022 0.00000 -0.02269 -0.02269 2.08960 D26 0.05419 -0.00006 0.00000 -0.02084 -0.02084 0.03335 D27 1.05980 -0.00016 0.00000 -0.01759 -0.01759 1.04221 D28 -1.03716 -0.00011 0.00000 -0.01639 -0.01639 -1.05354 D29 -3.09527 0.00005 0.00000 -0.01453 -0.01453 -3.10980 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082741 0.001800 NO RMS Displacement 0.026477 0.001200 NO Predicted change in Energy=-2.641020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886447 -0.370898 -0.002740 2 1 0 -1.362898 -1.295354 -0.317880 3 1 0 -0.886641 -0.357353 1.082003 4 6 0 -1.672588 0.800794 -0.534747 5 6 0 -2.241493 1.727171 0.205903 6 1 0 -1.752624 0.851859 -1.607437 7 1 0 -2.788855 2.542159 -0.227917 8 1 0 -2.182167 1.710891 1.278603 9 6 0 1.939188 1.720227 -0.730400 10 1 0 2.489260 2.533376 -0.296558 11 1 0 1.879808 1.704174 -1.803101 12 6 0 1.367203 0.795727 0.010224 13 6 0 0.577167 -0.373326 -0.521816 14 1 0 1.447408 0.846496 1.082915 15 1 0 1.050538 -1.299372 -0.206702 16 1 0 0.577405 -0.359752 -1.606559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086710 0.000000 3 H 1.084827 1.751096 0.000000 4 C 1.507949 2.129971 2.138434 0.000000 5 C 2.506307 3.190915 2.635986 1.315443 0.000000 6 H 2.195552 2.534831 3.073305 1.076883 2.072043 7 H 3.486511 4.094869 3.706951 2.091065 1.073317 8 H 2.766690 3.501067 2.448402 2.091934 1.074463 9 C 3.589778 4.490844 3.947968 3.732100 4.284252 10 H 4.462795 5.431275 4.653327 4.514372 4.825190 11 H 3.898640 4.660278 4.497439 3.878703 4.584948 12 C 2.537740 3.454523 2.749203 3.088260 3.732100 13 C 1.552937 2.157679 2.171457 2.537740 3.589778 14 H 2.847380 3.800996 2.626221 3.514725 3.892651 15 H 2.157679 2.415999 2.510144 3.454523 4.490844 16 H 2.171457 2.510144 3.061339 2.749203 3.947968 6 7 8 9 10 6 H 0.000000 7 H 2.415360 0.000000 8 H 3.041656 1.824467 0.000000 9 C 3.892651 4.825190 4.584948 0.000000 10 H 4.747576 5.278569 4.997984 1.073317 0.000000 11 H 3.736213 4.997984 5.098685 1.074463 1.824467 12 C 3.514725 4.514372 3.878703 1.315443 2.091065 13 C 2.847380 4.462795 3.898640 2.506307 3.486511 14 H 4.180696 4.747576 3.736213 2.072043 2.415360 15 H 3.800996 5.431275 4.660278 3.190915 4.094869 16 H 2.626221 4.653327 4.497439 2.635986 3.706951 11 12 13 14 15 11 H 0.000000 12 C 2.091934 0.000000 13 C 2.766690 1.507949 0.000000 14 H 3.041656 1.076883 2.195552 0.000000 15 H 3.501067 2.129971 1.086710 2.534831 0.000000 16 H 2.448402 2.138434 1.084827 3.073305 1.751096 16 16 H 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 6 0 -0.145459 -0.762722 1.082446 2 1 0 0.238099 -1.184302 2.007698 3 1 0 -1.217601 -0.927576 1.068887 4 6 0 0.500016 -1.460932 -0.087928 5 6 0 -0.145459 -2.137181 -1.013368 6 1 0 1.572439 -1.377313 -0.138845 7 1 0 0.366629 -2.613696 -1.827438 8 1 0 -1.214741 -2.241328 -0.997201 9 6 0 0.145459 2.137181 -1.013368 10 1 0 -0.366629 2.613696 -1.827438 11 1 0 1.214741 2.241328 -0.997201 12 6 0 -0.500016 1.460932 -0.087928 13 6 0 0.145459 0.762722 1.082446 14 1 0 -1.572439 1.377313 -0.138845 15 1 0 -0.238099 1.184302 2.007698 16 1 0 1.217601 0.927576 1.068887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5980874 2.2417974 1.8083801 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 219.0094673561 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:\Y3C Physical\lkb_gauche2_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998743 0.000000 0.000000 0.050122 Ang= 5.75 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) = -231.691618334 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 6 0.000302181 0.000001652 -0.000120812 2 1 -0.000057996 -0.000066712 0.000017034 3 1 0.000115070 0.000047381 0.000024315 4 6 0.000057753 -0.000115142 -0.000127459 5 6 -0.000225002 -0.000046955 0.000103759 6 1 0.000209329 0.000138794 -0.000027467 7 1 -0.000017804 -0.000027976 0.000005502 8 1 0.000064852 0.000068213 0.000060713 9 6 0.000224844 -0.000047701 -0.000103760 10 1 0.000017711 -0.000028035 -0.000005503 11 1 -0.000064625 0.000068430 -0.000060711 12 6 -0.000058136 -0.000114953 0.000127456 13 6 -0.000302173 0.000002655 0.000120812 14 1 -0.000208866 0.000139489 0.000027471 15 1 0.000057774 -0.000066904 -0.000017036 16 1 -0.000114912 0.000047764 -0.000024314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302181 RMS 0.000112554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444125 RMS 0.000085395 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= -3.98D-05 DEPred=-2.64D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5716D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23478 0.29581 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.83152025D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04860 -1.04860 Iteration 1 RMS(Cart)= 0.05574401 RMS(Int)= 0.00121341 Iteration 2 RMS(Cart)= 0.00166460 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 ClnCor: largest displacement from symmetrization is 1.01D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R2 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.93463 -0.00044 0.00087 -0.00346 -0.00258 2.93204 R5 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R6 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R7 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R8 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R9 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R10 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R13 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R14 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 A1 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A2 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A3 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A4 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A5 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A6 1.95480 0.00003 0.00405 -0.00044 0.00360 1.95840 A7 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A8 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A10 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A11 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A14 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A15 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A16 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A17 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00405 -0.00044 0.00360 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 D1 2.08960 -0.00008 -0.02380 -0.02653 -0.05033 2.03928 D2 -1.05354 -0.00010 -0.01718 -0.02980 -0.04698 -1.10052 D3 0.03335 -0.00011 -0.02185 -0.02779 -0.04964 -0.01629 D4 -3.10980 -0.00013 -0.01523 -0.03106 -0.04629 3.12710 D5 -2.09783 -0.00009 -0.02506 -0.02618 -0.05125 -2.14908 D6 1.04221 -0.00011 -0.01845 -0.02945 -0.04790 0.99431 D7 -3.02044 -0.00003 -0.01631 -0.02418 -0.04048 -3.06092 D8 -0.91536 0.00000 -0.01677 -0.02304 -0.03982 -0.95518 D9 1.12638 -0.00001 -0.01863 -0.02282 -0.04145 1.08493 D10 -0.97870 -0.00004 -0.01816 -0.02395 -0.04212 -1.02081 D11 1.12638 -0.00001 -0.01863 -0.02282 -0.04145 1.08493 D12 -3.11507 -0.00002 -0.02048 -0.02260 -0.04308 3.12503 D13 1.15767 -0.00006 -0.01584 -0.02531 -0.04115 1.11653 D14 -3.02044 -0.00003 -0.01631 -0.02418 -0.04048 -3.06092 D15 -0.97870 -0.00004 -0.01816 -0.02395 -0.04212 -1.02081 D16 3.13944 0.00002 0.00391 -0.00010 0.00380 -3.13994 D17 0.00010 0.00007 0.00197 0.00346 0.00543 0.00553 D18 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D19 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D20 3.13944 0.00002 0.00391 -0.00010 0.00380 -3.13994 D21 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D22 0.00010 0.00007 0.00197 0.00346 0.00543 0.00553 D23 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D24 -2.09783 -0.00009 -0.02506 -0.02618 -0.05125 -2.14908 D25 2.08960 -0.00008 -0.02380 -0.02653 -0.05033 2.03928 D26 0.03335 -0.00011 -0.02185 -0.02779 -0.04964 -0.01629 D27 1.04221 -0.00011 -0.01845 -0.02945 -0.04790 0.99431 D28 -1.05354 -0.00010 -0.01718 -0.02980 -0.04698 -1.10052 D29 -3.10980 -0.00013 -0.01523 -0.03106 -0.04629 3.12710 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159452 0.001800 NO RMS Displacement 0.055469 0.001200 NO Predicted change in Energy=-3.722757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887874 -0.362566 -0.008922 2 1 0 -1.365359 -1.278730 -0.346583 3 1 0 -0.896856 -0.371031 1.075859 4 6 0 -1.666087 0.822799 -0.521716 5 6 0 -2.281647 1.705009 0.235287 6 1 0 -1.700794 0.922491 -1.593045 7 1 0 -2.823790 2.531039 -0.183811 8 1 0 -2.266545 1.640447 1.307453 9 6 0 1.979268 1.697932 -0.759785 10 1 0 2.524157 2.522142 -0.340664 11 1 0 1.963952 1.633451 -1.831953 12 6 0 1.360775 0.817755 -0.002807 13 6 0 0.578621 -0.365000 -0.515634 14 1 0 1.395814 0.917301 1.068525 15 1 0 1.053054 -1.282757 -0.177998 16 1 0 0.587574 -0.373464 -1.600415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086905 0.000000 3 H 1.084851 1.751215 0.000000 4 C 1.507867 2.130149 2.137567 0.000000 5 C 2.505416 3.175036 2.633278 1.315394 0.000000 6 H 2.195827 2.551776 3.072876 1.076517 2.071840 7 H 3.485873 4.082629 3.704302 2.091062 1.073260 8 H 2.765075 3.474129 2.444531 2.091640 1.074215 9 C 3.609703 4.496419 3.990274 3.756481 4.375571 10 H 4.480352 5.438290 4.698969 4.525338 4.908684 11 H 3.929432 4.665987 4.545056 3.943483 4.722681 12 C 2.539610 3.456188 2.770131 3.071023 3.756481 13 C 1.551571 2.154656 2.170234 2.539610 3.609703 14 H 2.830934 3.801205 2.629864 3.451526 3.852076 15 H 2.154656 2.424286 2.491094 3.456188 4.496419 16 H 2.170234 2.491094 3.060389 2.770131 3.990274 6 7 8 9 10 6 H 0.000000 7 H 2.415468 0.000000 8 H 3.041123 1.824156 0.000000 9 C 3.852076 4.908684 4.722681 0.000000 10 H 4.688023 5.350254 5.142422 1.073260 0.000000 11 H 3.740709 5.142422 5.268114 1.074215 1.824156 12 C 3.451526 4.525338 3.943483 1.315394 2.091062 13 C 2.830934 4.480352 3.929432 2.505416 3.485873 14 H 4.083255 4.688023 3.740709 2.071840 2.415468 15 H 3.801205 5.438290 4.665987 3.175036 4.082629 16 H 2.629864 4.698969 4.545056 2.633278 3.704302 11 12 13 14 15 11 H 0.000000 12 C 2.091640 0.000000 13 C 2.765075 1.507867 0.000000 14 H 3.041123 1.076517 2.195827 0.000000 15 H 3.474129 2.130149 1.086905 2.551776 0.000000 16 H 2.444531 2.137567 1.084851 3.072876 1.751215 16 16 H 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 6 0 -0.123342 -0.765918 1.075881 2 1 0 0.291203 -1.176644 1.992844 3 1 0 -1.190384 -0.961500 1.084346 4 6 0 0.516123 -1.446171 -0.108180 5 6 0 -0.123342 -2.184306 -0.989375 6 1 0 1.577463 -1.296091 -0.207799 7 1 0 0.383079 -2.647557 -1.814496 8 1 0 -1.182120 -2.353901 -0.924853 9 6 0 0.123342 2.184306 -0.989375 10 1 0 -0.383079 2.647557 -1.814496 11 1 0 1.182120 2.353901 -0.924853 12 6 0 -0.516123 1.446171 -0.108180 13 6 0 0.123342 0.765918 1.075881 14 1 0 -1.577463 1.296091 -0.207799 15 1 0 -0.291203 1.176644 1.992844 16 1 0 1.190384 0.961500 1.084346 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224672 2.1935075 1.7868381 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 218.7654208837 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:\Y3C Physical\lkb_gauche2_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008263 Ang= -0.95 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) = -231.691658974 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 6 0.000289131 -0.000158819 0.000044759 2 1 -0.000169072 -0.000021008 0.000145624 3 1 0.000027374 0.000038782 0.000059685 4 6 0.000169306 -0.000181784 -0.000191739 5 6 -0.000082028 0.000240939 0.000003217 6 1 0.000112908 0.000087440 -0.000238716 7 1 -0.000050450 -0.000027075 -0.000027539 8 1 -0.000015586 0.000021055 0.000289711 9 6 0.000082830 0.000240665 -0.000003210 10 1 0.000050360 -0.000027244 0.000027538 11 1 0.000015656 0.000021011 -0.000289710 12 6 -0.000169910 -0.000181225 0.000191734 13 6 -0.000289658 -0.000157854 -0.000044764 14 1 -0.000112617 0.000087809 0.000238718 15 1 0.000169001 -0.000021567 -0.000145624 16 1 -0.000027245 0.000038874 -0.000059684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289711 RMS 0.000143784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547884 RMS 0.000157211 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= -4.06D-05 DEPred=-3.72D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2987D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12905 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24964 0.29953 0.31563 0.31642 Eigenvalues --- 0.35190 0.35229 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40098 Eigenvalues --- 0.62983 0.67081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.01213077D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14445 -0.37600 0.23155 Iteration 1 RMS(Cart)= 0.00839094 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 6.44D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R2 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R6 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R7 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R8 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R9 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R10 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R11 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R13 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 A1 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A2 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A3 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A4 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A5 1.91173 0.00012 -0.00017 0.00059 0.00041 1.91214 A6 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A8 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A9 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A11 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A12 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A15 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A16 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A17 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A21 1.91173 0.00012 -0.00017 0.00059 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A23 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 D1 2.03928 -0.00004 -0.00201 -0.01077 -0.01278 2.02649 D2 -1.10052 -0.00008 -0.00299 -0.00977 -0.01277 -1.11328 D3 -0.01629 -0.00005 -0.00235 -0.00989 -0.01224 -0.02852 D4 3.12710 -0.00009 -0.00332 -0.00889 -0.01222 3.11488 D5 -2.14908 0.00005 -0.00187 -0.00985 -0.01171 -2.16079 D6 0.99431 0.00001 -0.00285 -0.00885 -0.01169 0.98262 D7 -3.06092 -0.00003 -0.00225 0.00784 0.00559 -3.05533 D8 -0.95518 -0.00007 -0.00205 0.00769 0.00564 -0.94953 D9 1.08493 0.00003 -0.00187 0.00821 0.00634 1.09126 D10 -1.02081 0.00007 -0.00207 0.00835 0.00628 -1.01453 D11 1.08493 0.00003 -0.00187 0.00821 0.00634 1.09126 D12 3.12503 0.00013 -0.00170 0.00873 0.00703 3.13206 D13 1.11653 0.00001 -0.00244 0.00798 0.00553 1.12206 D14 -3.06092 -0.00003 -0.00225 0.00784 0.00559 -3.05533 D15 -1.02081 0.00007 -0.00207 0.00835 0.00628 -1.01453 D16 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D17 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D18 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D19 -3.13793 0.00002 0.00137 -0.00181 -0.00044 -3.13838 D20 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D21 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D22 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D23 -3.13793 0.00002 0.00137 -0.00181 -0.00044 -3.13838 D24 -2.14908 0.00005 -0.00187 -0.00985 -0.01171 -2.16079 D25 2.03928 -0.00004 -0.00201 -0.01077 -0.01278 2.02649 D26 -0.01629 -0.00005 -0.00235 -0.00989 -0.01224 -0.02852 D27 0.99431 0.00001 -0.00285 -0.00885 -0.01169 0.98262 D28 -1.10052 -0.00008 -0.00299 -0.00977 -0.01277 -1.11328 D29 3.12710 -0.00009 -0.00332 -0.00889 -0.01222 3.11488 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027227 0.001800 NO RMS Displacement 0.008397 0.001200 NO Predicted change in Energy=-4.944144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886648 -0.360288 -0.005902 2 1 0 -1.366266 -1.277324 -0.338318 3 1 0 -0.891512 -0.365167 1.079003 4 6 0 -1.666340 0.823924 -0.519716 5 6 0 -2.289610 1.701672 0.236534 6 1 0 -1.695264 0.926816 -1.591135 7 1 0 -2.833727 2.525974 -0.183457 8 1 0 -2.280953 1.633886 1.308856 9 6 0 1.987220 1.694569 -0.761033 10 1 0 2.534078 2.517043 -0.341018 11 1 0 1.978338 1.626841 -1.833356 12 6 0 1.361032 0.818879 -0.004807 13 6 0 0.577403 -0.362717 -0.518653 14 1 0 1.390298 0.921644 1.066615 15 1 0 1.053965 -1.281353 -0.186263 16 1 0 0.582250 -0.367582 -1.603559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086962 0.000000 3 H 1.084927 1.751062 0.000000 4 C 1.508072 2.130303 2.137802 0.000000 5 C 2.505745 3.171346 2.633678 1.315606 0.000000 6 H 2.196237 2.556565 3.073252 1.076737 2.072203 7 H 3.486137 4.079522 3.704687 2.091132 1.073280 8 H 2.765755 3.467704 2.445320 2.092238 1.074497 9 C 3.612724 4.500744 3.989403 3.763610 4.391636 10 H 4.482488 5.441498 4.696622 4.532339 4.926090 11 H 3.936548 4.675006 4.548183 3.956514 4.743988 12 C 2.538209 3.455929 2.765965 3.070854 3.763610 13 C 1.551247 2.155661 2.170305 2.538209 3.612724 14 H 2.824558 3.795779 2.619674 3.445146 3.852168 15 H 2.155661 2.425006 2.495031 3.455929 4.500744 16 H 2.170305 2.495031 3.060738 2.765965 3.989403 6 7 8 9 10 6 H 0.000000 7 H 2.415567 0.000000 8 H 3.041863 1.824384 0.000000 9 C 3.852168 4.926090 4.743988 0.000000 10 H 4.688171 5.370125 5.165905 1.073280 0.000000 11 H 3.747539 5.165905 5.292929 1.074497 1.824384 12 C 3.445146 4.532339 3.956514 1.315606 2.091132 13 C 2.824558 4.482488 3.936548 2.505745 3.486137 14 H 4.072389 4.688171 3.747539 2.072203 2.415567 15 H 3.795779 5.441498 4.675006 3.171346 4.079522 16 H 2.619674 4.696622 4.548183 2.633678 3.704687 11 12 13 14 15 11 H 0.000000 12 C 2.092238 0.000000 13 C 2.765755 1.508072 0.000000 14 H 3.041863 1.076737 2.196237 0.000000 15 H 3.467704 2.130303 1.086962 2.556565 0.000000 16 H 2.445320 2.137802 1.084927 3.073252 1.751062 16 16 H 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 6 0 -0.128310 -0.764937 1.073613 2 1 0 0.280469 -1.179619 1.991450 3 1 0 -1.196626 -0.954000 1.078485 4 6 0 0.510824 -1.447962 -0.109293 5 6 0 -0.128310 -2.192066 -0.986013 6 1 0 1.571618 -1.294645 -0.212121 7 1 0 0.378245 -2.658287 -1.809402 8 1 0 -1.186540 -2.365565 -0.918256 9 6 0 0.128310 2.192066 -0.986013 10 1 0 -0.378245 2.658287 -1.809402 11 1 0 1.186540 2.365565 -0.918256 12 6 0 -0.510824 1.447962 -0.109293 13 6 0 0.128310 0.764937 1.073613 14 1 0 -1.571618 1.294645 -0.212121 15 1 0 -0.280469 1.179619 1.991450 16 1 0 1.196626 0.954000 1.078485 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477696 2.1837413 1.7824999 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 218.7037934871 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:\Y3C Physical\lkb_gauche2_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001322 Ang= 0.15 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) = -231.691665665 A.U. after 9 cycles NFock= 9 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 6 0.000180565 -0.000140817 -0.000090400 2 1 -0.000072946 0.000001400 0.000049221 3 1 0.000035713 0.000024371 0.000001772 4 6 0.000034245 0.000024390 -0.000008675 5 6 -0.000119088 0.000006125 -0.000014586 6 1 0.000071243 0.000028424 -0.000064611 7 1 0.000019741 0.000013379 -0.000007878 8 1 0.000048056 0.000042400 0.000073517 9 6 0.000119108 0.000005728 0.000014586 10 1 -0.000019696 0.000013445 0.000007879 11 1 -0.000047914 0.000042561 -0.000073516 12 6 -0.000034164 0.000024504 0.000008676 13 6 -0.000181033 -0.000140218 0.000090396 14 1 -0.000071148 0.000028659 0.000064612 15 1 0.000072950 0.000001159 -0.000049221 16 1 -0.000035632 0.000024490 -0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181033 RMS 0.000066677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267255 RMS 0.000073230 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= -6.69D-06 DEPred=-4.94D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3943D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01857 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21297 0.21965 Eigenvalues --- 0.22000 0.22616 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37785 Eigenvalues --- 0.62983 0.65027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.64161923D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13780 0.00444 -0.47989 0.33765 Iteration 1 RMS(Cart)= 0.00230542 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 2.42D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R2 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R3 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R6 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R7 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R8 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R9 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R10 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A2 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A3 1.89024 0.00016 0.00066 0.00096 0.00162 1.89185 A4 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A5 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A8 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A10 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A11 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A15 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A16 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A17 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00016 0.00066 0.00096 0.00162 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 2.02649 0.00000 -0.00126 -0.00156 -0.00282 2.02367 D2 -1.11328 -0.00003 -0.00291 -0.00103 -0.00394 -1.11722 D3 -0.02852 -0.00003 -0.00171 -0.00110 -0.00281 -0.03133 D4 3.11488 -0.00006 -0.00336 -0.00056 -0.00393 3.11096 D5 -2.16079 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D6 0.98262 0.00003 -0.00249 -0.00008 -0.00257 0.98005 D7 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D8 -0.94953 -0.00004 0.00051 -0.00080 -0.00028 -0.94982 D9 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09174 D10 -1.01453 0.00001 0.00072 -0.00087 -0.00014 -1.01468 D11 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09174 D12 3.13206 0.00007 0.00144 -0.00021 0.00123 3.13329 D13 1.12206 -0.00004 0.00001 -0.00152 -0.00151 1.12055 D14 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D15 -1.01453 0.00001 0.00072 -0.00087 -0.00014 -1.01468 D16 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D17 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D18 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D19 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D20 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D21 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D22 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D23 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D24 -2.16079 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D25 2.02649 0.00000 -0.00126 -0.00156 -0.00282 2.02367 D26 -0.02852 -0.00003 -0.00171 -0.00110 -0.00281 -0.03133 D27 0.98262 0.00003 -0.00249 -0.00008 -0.00257 0.98005 D28 -1.11328 -0.00003 -0.00291 -0.00103 -0.00394 -1.11722 D29 3.11488 -0.00006 -0.00336 -0.00056 -0.00393 3.11096 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008544 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-1.351844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886390 -0.361566 -0.005626 2 1 0 -1.367694 -1.278050 -0.337162 3 1 0 -0.890543 -0.365820 1.079289 4 6 0 -1.664467 0.824006 -0.519318 5 6 0 -2.288213 1.701689 0.236721 6 1 0 -1.690743 0.928476 -1.590743 7 1 0 -2.830191 2.527289 -0.183515 8 1 0 -2.280821 1.633450 1.309121 9 6 0 1.985823 1.694590 -0.761219 10 1 0 2.530545 2.518370 -0.340960 11 1 0 1.978204 1.626406 -1.833621 12 6 0 1.359159 0.818967 -0.005204 13 6 0 0.577140 -0.363994 -0.518930 14 1 0 1.385782 0.923319 1.066223 15 1 0 1.055392 -1.282084 -0.187420 16 1 0 0.581279 -0.368232 -1.603845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086974 0.000000 3 H 1.084931 1.751049 0.000000 4 C 1.508266 2.130703 2.137801 0.000000 5 C 2.506165 3.171047 2.634008 1.315668 0.000000 6 H 2.196313 2.558238 3.073206 1.076826 2.072306 7 H 3.486472 4.079596 3.704995 2.091135 1.073291 8 H 2.766421 3.467114 2.445972 2.092434 1.074594 9 C 3.612244 4.501388 3.988263 3.760458 4.389000 10 H 4.481286 5.441423 4.694625 4.527781 4.921495 11 H 3.936940 4.676568 4.547936 3.954780 4.742815 12 C 2.536956 3.455923 2.764237 3.067026 3.760458 13 C 1.550938 2.156599 2.169886 2.536956 3.612244 14 H 2.821800 3.794357 2.616048 3.439160 3.846059 15 H 2.156599 2.427712 2.496148 3.455923 4.501388 16 H 2.169886 2.496148 3.060307 2.764237 3.988263 6 7 8 9 10 6 H 0.000000 7 H 2.415540 0.000000 8 H 3.042103 1.824477 0.000000 9 C 3.846059 4.921495 4.742815 0.000000 10 H 4.680704 5.363055 5.162857 1.073291 0.000000 11 H 3.742628 5.162857 5.293030 1.074594 1.824477 12 C 3.439160 4.527781 3.954780 1.315668 2.091135 13 C 2.821800 4.481286 3.936940 2.506165 3.486472 14 H 4.065034 4.680704 3.742628 2.072306 2.415540 15 H 3.794357 5.441423 4.676568 3.171047 4.079596 16 H 2.616048 4.694625 4.547936 2.634008 3.704995 11 12 13 14 15 11 H 0.000000 12 C 2.092434 0.000000 13 C 2.766421 1.508266 0.000000 14 H 3.042103 1.076826 2.196313 0.000000 15 H 3.467114 2.130703 1.086974 2.558238 0.000000 16 H 2.445972 2.137801 1.084931 3.073206 1.751049 16 16 H 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 6 0 -0.128571 -0.764736 1.074635 2 1 0 0.279659 -1.181201 1.991924 3 1 0 -1.197003 -0.953181 1.078881 4 6 0 0.510220 -1.446146 -0.109633 5 6 0 -0.128571 -2.190730 -0.986287 6 1 0 1.570558 -1.290144 -0.214044 7 1 0 0.377896 -2.654766 -1.810978 8 1 0 -1.186650 -2.365566 -0.918076 9 6 0 0.128571 2.190730 -0.986287 10 1 0 -0.377896 2.654766 -1.810978 11 1 0 1.186650 2.365566 -0.918076 12 6 0 -0.510220 1.446146 -0.109633 13 6 0 0.128571 0.764736 1.074635 14 1 0 -1.570558 1.290144 -0.214044 15 1 0 -0.279659 1.181201 1.991924 16 1 0 1.197003 0.953181 1.078881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429569 2.1870315 1.7840782 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 218.7376124009 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:\Y3C Physical\lkb_gauche2_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 6 0.000047416 -0.000021741 0.000011080 2 1 0.000014098 0.000013105 -0.000010038 3 1 0.000002233 -0.000001875 0.000010979 4 6 -0.000021467 0.000030537 -0.000009434 5 6 0.000026280 0.000001645 0.000005417 6 1 0.000006403 -0.000008955 -0.000002271 7 1 -0.000004031 -0.000010645 -0.000000982 8 1 -0.000009108 -0.000002174 -0.000002265 9 6 -0.000026275 0.000001733 -0.000005417 10 1 0.000003995 -0.000010658 0.000000981 11 1 0.000009101 -0.000002205 0.000002265 12 6 0.000021569 0.000030465 0.000009435 13 6 -0.000047488 -0.000021583 -0.000011081 14 1 -0.000006433 -0.000008934 0.000002271 15 1 -0.000014055 0.000013152 0.000010038 16 1 -0.000002239 -0.000001867 -0.000010979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047488 RMS 0.000015810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057518 RMS 0.000010094 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= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5162D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01850 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19918 0.21963 Eigenvalues --- 0.22000 0.22428 0.27941 0.31563 0.31575 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68366247D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88885 0.14237 -0.00086 -0.07233 0.04197 Iteration 1 RMS(Cart)= 0.00082880 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 4.14D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R2 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R6 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R7 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R9 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A2 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A3 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A4 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A5 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A8 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A9 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A11 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A15 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A16 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A17 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D2 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D3 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D4 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D5 -2.16224 -0.00001 -0.00076 -0.00009 -0.00085 -2.16308 D6 0.98005 -0.00001 -0.00080 0.00003 -0.00076 0.97929 D7 -3.05623 0.00000 -0.00030 -0.00042 -0.00073 -3.05695 D8 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D9 1.09174 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D10 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D11 1.09174 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D12 3.13329 0.00000 -0.00041 -0.00037 -0.00077 3.13252 D13 1.12055 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00073 -3.05695 D15 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D16 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D17 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D18 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D19 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D20 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D21 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D22 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D23 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D24 -2.16224 -0.00001 -0.00076 -0.00009 -0.00085 -2.16308 D25 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D26 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D27 0.98005 -0.00001 -0.00080 0.00003 -0.00076 0.97929 D28 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D29 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002417 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-3.570448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886337 -0.361453 -0.005650 2 1 0 -1.367663 -1.277750 -0.337616 3 1 0 -0.890569 -0.366102 1.079279 4 6 0 -1.664245 0.824377 -0.519072 5 6 0 -2.288644 1.701427 0.237149 6 1 0 -1.689820 0.929494 -1.590451 7 1 0 -2.830659 2.527077 -0.182923 8 1 0 -2.282100 1.632406 1.309502 9 6 0 1.986253 1.694327 -0.761648 10 1 0 2.531013 2.518156 -0.341552 11 1 0 1.979480 1.625358 -1.834003 12 6 0 1.358938 0.819339 -0.005451 13 6 0 0.577087 -0.363881 -0.518906 14 1 0 1.384863 0.924340 1.065931 15 1 0 1.055361 -1.281785 -0.186966 16 1 0 0.581304 -0.368514 -1.603835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.506171 3.170814 2.634098 1.315660 0.000000 6 H 2.196298 2.558380 3.073244 1.076828 2.072341 7 H 3.486462 4.079337 3.705076 2.091101 1.073284 8 H 2.766452 3.466728 2.446098 2.092448 1.074592 9 C 3.612415 4.501311 3.988795 3.760558 4.390034 10 H 4.481435 5.441378 4.695202 4.527757 4.922503 11 H 3.937410 4.676598 4.548659 3.955672 4.744717 12 C 2.536835 3.455788 2.764451 3.066508 3.760558 13 C 1.550822 2.156403 2.169842 2.536835 3.612415 14 H 2.821329 3.794146 2.615914 3.437919 3.845179 15 H 2.156403 2.427706 2.495695 3.455788 4.501311 16 H 2.169842 2.495695 3.060313 2.764451 3.988795 6 7 8 9 10 6 H 0.000000 7 H 2.415557 0.000000 8 H 3.042139 1.824469 0.000000 9 C 3.845179 4.922503 4.744717 0.000000 10 H 4.679639 5.364025 5.164939 1.073284 0.000000 11 H 3.742633 5.164939 5.295540 1.074592 1.824469 12 C 3.437919 4.527757 3.955672 1.315660 2.091101 13 C 2.821329 4.481435 3.937410 2.506171 3.486462 14 H 4.063258 4.679639 3.742633 2.072341 2.415557 15 H 3.794146 5.441378 4.676598 3.170814 4.079337 16 H 2.615914 4.695202 4.548659 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466728 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 6 0 -0.128362 -0.764712 1.074571 2 1 0 0.280402 -1.181022 1.991672 3 1 0 -1.196746 -0.953509 1.079211 4 6 0 0.510307 -1.445840 -0.109956 5 6 0 -0.128362 -2.191261 -0.985976 6 1 0 1.570442 -1.288886 -0.215015 7 1 0 0.378068 -2.655232 -1.810717 8 1 0 -1.186207 -2.367192 -0.916981 9 6 0 0.128362 2.191261 -0.985976 10 1 0 -0.378068 2.655232 -1.810717 11 1 0 1.186207 2.367192 -0.916981 12 6 0 -0.510307 1.445840 -0.109956 13 6 0 0.128362 0.764712 1.074571 14 1 0 -1.570442 1.288886 -0.215015 15 1 0 -0.280402 1.181022 1.991672 16 1 0 1.196746 0.953509 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446599 2.1866094 1.7839105 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 218.7382837711 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:\Y3C Physical\lkb_gauche2_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000091 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 6 0.000009249 -0.000004982 -0.000002057 2 1 -0.000004071 0.000001321 -0.000000553 3 1 -0.000001410 0.000001264 -0.000002370 4 6 -0.000014606 0.000007153 0.000002999 5 6 -0.000005309 -0.000006959 -0.000000128 6 1 0.000003529 -0.000002608 0.000001131 7 1 0.000002850 0.000003108 0.000000022 8 1 0.000002308 0.000001716 -0.000001498 9 6 0.000005286 -0.000006977 0.000000128 10 1 -0.000002840 0.000003117 -0.000000022 11 1 -0.000002302 0.000001724 0.000001498 12 6 0.000014629 0.000007105 -0.000002999 13 6 -0.000009265 -0.000004951 0.000002057 14 1 -0.000003538 -0.000002596 -0.000001131 15 1 0.000004075 0.000001307 0.000000553 16 1 0.000001414 0.000001259 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014629 RMS 0.000004749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010264 RMS 0.000003236 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.78D-08 DEPred=-3.57D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.41D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01847 Eigenvalues --- 0.03202 0.03202 0.03270 0.03730 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20597 0.21963 Eigenvalues --- 0.22000 0.22799 0.28648 0.31563 0.32098 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37723 Eigenvalues --- 0.62983 0.65005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61031130D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84614 0.15541 -0.00234 0.00477 -0.00399 Iteration 1 RMS(Cart)= 0.00009040 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.62D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R2 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A2 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A3 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A4 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A5 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A8 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A11 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A15 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D2 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D3 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D4 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D5 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D6 0.97929 0.00000 -0.00007 -0.00007 -0.00013 0.97915 D7 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D8 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D9 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D10 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D11 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D12 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D13 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D16 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D17 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D18 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D19 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D20 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D21 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D22 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D23 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00013 0.97915 D28 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D29 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.410429D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2943 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9836 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.5498 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.0405 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.9751 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.3201 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7048 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8382 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7048 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(1,13,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.389 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.9105 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0448 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.8382 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.2065 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -123.9356 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 56.1091 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -175.1506 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -54.4705 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 62.5047 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -58.1754 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 62.5047 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 179.4799 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 64.1694 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -175.1506 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -58.1754 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.8392 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.3267 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.1143 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.7198 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8392 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.1143 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3267 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.7198 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.9105 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.8382 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) 56.1091 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.0448 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886337 -0.361453 -0.005650 2 1 0 -1.367663 -1.277750 -0.337616 3 1 0 -0.890569 -0.366102 1.079279 4 6 0 -1.664245 0.824377 -0.519072 5 6 0 -2.288644 1.701427 0.237149 6 1 0 -1.689820 0.929494 -1.590451 7 1 0 -2.830659 2.527077 -0.182923 8 1 0 -2.282100 1.632406 1.309502 9 6 0 1.986253 1.694327 -0.761648 10 1 0 2.531013 2.518156 -0.341552 11 1 0 1.979480 1.625358 -1.834003 12 6 0 1.358938 0.819339 -0.005451 13 6 0 0.577087 -0.363881 -0.518906 14 1 0 1.384863 0.924340 1.065931 15 1 0 1.055361 -1.281785 -0.186966 16 1 0 0.581304 -0.368514 -1.603835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.506171 3.170814 2.634098 1.315660 0.000000 6 H 2.196298 2.558380 3.073244 1.076828 2.072341 7 H 3.486462 4.079337 3.705076 2.091101 1.073284 8 H 2.766452 3.466728 2.446098 2.092448 1.074592 9 C 3.612415 4.501311 3.988795 3.760558 4.390034 10 H 4.481435 5.441378 4.695202 4.527757 4.922503 11 H 3.937410 4.676598 4.548659 3.955672 4.744717 12 C 2.536835 3.455788 2.764451 3.066508 3.760558 13 C 1.550822 2.156403 2.169842 2.536835 3.612415 14 H 2.821329 3.794146 2.615914 3.437919 3.845179 15 H 2.156403 2.427706 2.495695 3.455788 4.501311 16 H 2.169842 2.495695 3.060313 2.764451 3.988795 6 7 8 9 10 6 H 0.000000 7 H 2.415557 0.000000 8 H 3.042139 1.824469 0.000000 9 C 3.845179 4.922503 4.744717 0.000000 10 H 4.679639 5.364025 5.164939 1.073284 0.000000 11 H 3.742633 5.164939 5.295540 1.074592 1.824469 12 C 3.437919 4.527757 3.955672 1.315660 2.091101 13 C 2.821329 4.481435 3.937410 2.506171 3.486462 14 H 4.063258 4.679639 3.742633 2.072341 2.415557 15 H 3.794146 5.441378 4.676598 3.170814 4.079337 16 H 2.615914 4.695202 4.548659 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466728 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 6 0 -0.128362 -0.764712 1.074571 2 1 0 0.280402 -1.181022 1.991672 3 1 0 -1.196746 -0.953509 1.079211 4 6 0 0.510307 -1.445840 -0.109956 5 6 0 -0.128362 -2.191261 -0.985976 6 1 0 1.570442 -1.288886 -0.215015 7 1 0 0.378068 -2.655232 -1.810717 8 1 0 -1.186207 -2.367192 -0.916981 9 6 0 0.128362 2.191261 -0.985976 10 1 0 -0.378068 2.655232 -1.810717 11 1 0 1.186207 2.367192 -0.916981 12 6 0 -0.510307 1.445840 -0.109956 13 6 0 0.128362 0.764712 1.074571 14 1 0 -1.570442 1.288886 -0.215015 15 1 0 -0.280402 1.181022 1.991672 16 1 0 1.196746 0.953509 1.079211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446599 2.1866094 1.7839105 ********************************************************************** 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 C 5.458653 0.387702 0.391223 0.267077 -0.078349 -0.041260 2 H 0.387702 0.503809 -0.023223 -0.048813 0.000533 -0.000154 3 H 0.391223 -0.023223 0.501007 -0.050528 0.001954 0.002267 4 C 0.267077 -0.048813 -0.050528 5.266748 0.549010 0.398152 5 C -0.078349 0.000533 0.001954 0.549010 5.187656 -0.040205 6 H -0.041260 -0.000154 0.002267 0.398152 -0.040205 0.461019 7 H 0.002631 -0.000064 0.000056 -0.051146 0.396374 -0.002165 8 H -0.001964 0.000080 0.002358 -0.055068 0.399978 0.002328 9 C 0.000848 -0.000049 0.000080 0.000696 -0.000064 0.000060 10 H -0.000071 0.000001 0.000001 0.000006 0.000004 0.000001 11 H 0.000001 0.000000 0.000004 0.000027 0.000000 0.000028 12 C -0.090307 0.003923 -0.001258 0.001762 0.000696 0.000186 13 C 0.248416 -0.045026 -0.041200 -0.090307 0.000848 -0.000404 14 H -0.000404 -0.000024 0.001946 0.000186 0.000060 0.000019 15 H -0.045026 -0.001409 -0.001294 0.003923 -0.000049 -0.000024 16 H -0.041200 -0.001294 0.002908 -0.001258 0.000080 0.001946 7 8 9 10 11 12 1 C 0.002631 -0.001964 0.000848 -0.000071 0.000001 -0.090307 2 H -0.000064 0.000080 -0.000049 0.000001 0.000000 0.003923 3 H 0.000056 0.002358 0.000080 0.000001 0.000004 -0.001258 4 C -0.051146 -0.055068 0.000696 0.000006 0.000027 0.001762 5 C 0.396374 0.399978 -0.000064 0.000004 0.000000 0.000696 6 H -0.002165 0.002328 0.000060 0.000001 0.000028 0.000186 7 H 0.467188 -0.021818 0.000004 0.000000 0.000000 0.000006 8 H -0.021818 0.472004 0.000000 0.000000 0.000000 0.000027 9 C 0.000004 0.000000 5.187656 0.396374 0.399978 0.549010 10 H 0.000000 0.000000 0.396374 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000000 0.399978 -0.021818 0.472004 -0.055068 12 C 0.000006 0.000027 0.549010 -0.051146 -0.055068 5.266748 13 C -0.000071 0.000001 -0.078349 0.002631 -0.001964 0.267077 14 H 0.000001 0.000028 -0.040205 -0.002165 0.002328 0.398152 15 H 0.000001 0.000000 0.000533 -0.000064 0.000080 -0.048813 16 H 0.000001 0.000004 0.001954 0.000056 0.002358 -0.050528 13 14 15 16 1 C 0.248416 -0.000404 -0.045026 -0.041200 2 H -0.045026 -0.000024 -0.001409 -0.001294 3 H -0.041200 0.001946 -0.001294 0.002908 4 C -0.090307 0.000186 0.003923 -0.001258 5 C 0.000848 0.000060 -0.000049 0.000080 6 H -0.000404 0.000019 -0.000024 0.001946 7 H -0.000071 0.000001 0.000001 0.000001 8 H 0.000001 0.000028 0.000000 0.000004 9 C -0.078349 -0.040205 0.000533 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001964 0.002328 0.000080 0.002358 12 C 0.267077 0.398152 -0.048813 -0.050528 13 C 5.458653 -0.041260 0.387702 0.391223 14 H -0.041260 0.461019 -0.000154 0.002267 15 H 0.387702 -0.000154 0.503809 -0.023223 16 H 0.391223 0.002267 -0.023223 0.501007 Mulliken charges: 1 1 C -0.457970 2 H 0.224008 3 H 0.213698 4 C -0.190465 5 C -0.418525 6 H 0.218208 7 H 0.209003 8 H 0.202042 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.190465 13 C -0.457970 14 H 0.218208 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C 0.027743 5 C -0.007480 9 C -0.007480 12 C 0.027743 13 C -0.020263 Electronic spatial extent (au): = 735.8182 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= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 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= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7678 YYYY= -710.6063 ZZZZ= -250.2973 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382837711D+02 E-N=-9.757276475843D+02 KE= 2.312793206815D+02 Symmetry A KE= 1.166988400951D+02 Symmetry B KE= 1.145804805864D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|LKB10|25-Oct-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.886 3365086,-0.3614531156,-0.0056496072|H,-1.3676627702,-1.2777500722,-0.3 376156055|H,-0.8905686427,-0.3661017053,1.0792788865|C,-1.6642449782,0 .8243773715,-0.5190716061|C,-2.2886444741,1.7014273124,0.2371493296|H, -1.6898198611,0.9294942915,-1.5904512148|H,-2.830658721,2.5270767032,- 0.1829234302|H,-2.2821003356,1.6324059826,1.3095024975|C,1.9862534986, 1.6943270993,-0.7616476191|H,2.5310127609,2.518156177,-0.3415518195|H, 1.9794797202,1.62535789,-1.8340027144|C,1.3589383108,0.8193391012,-0.0 054511558|C,0.5770873336,-0.363881335,-0.5189062455|H,1.3848628664,0.9 243403873,1.0659313879|H,1.0553611713,-1.2817845043,-0.1869658672|H,0. 5813040226,-0.3685136766,-1.6038348688||Version=EM64W-G09RevD.01|State =1-A|HF=-231.691667|RMSD=4.775e-009|RMSF=4.749e-006|Dipole=-0.0002492, -0.1497262,-0.0000021|Quadrupole=-2.2073306,0.3270737,1.8802569,0.0042 16,0.1180416,-0.0002181|PG=C02 [X(C6H10)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 11:31:26 2013.