Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73788/Gau-25935.inp -scrdir=/home/scan-user-1/run/73788/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3961278.cx1b/rwf -------------------------------- # 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=3/1; 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; ------------ React Gauche ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.53792 0.6835 0.18129 C 1.35251 0.40217 -0.31701 C 0.70283 -0.95813 -0.26246 C -0.65975 -0.91649 0.48202 C -1.697 -0.1354 -0.28731 C -2.276 0.96969 0.13296 H -2.04364 1.40196 1.08879 H -3.00752 1.4863 -0.45889 H 3.14292 -0.06139 0.66536 H 0.77265 1.17423 -0.78975 H 2.95478 1.67115 0.12533 H 1.36268 -1.65955 0.236 H 0.5362 -1.32593 -1.27187 H -0.51559 -0.48308 1.4647 H -1.01023 -1.93644 0.61543 H -1.95538 -0.53925 -1.25201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 estimate D2E/DX2 ! ! R2 R(1,9) 1.0748 estimate D2E/DX2 ! ! R3 R(1,11) 1.0735 estimate D2E/DX2 ! ! R4 R(2,3) 1.5085 estimate D2E/DX2 ! ! R5 R(2,10) 1.0751 estimate D2E/DX2 ! ! R6 R(3,4) 1.5533 estimate D2E/DX2 ! ! R7 R(3,12) 1.0844 estimate D2E/DX2 ! ! R8 R(3,13) 1.0872 estimate D2E/DX2 ! ! R9 R(4,5) 1.5093 estimate D2E/DX2 ! ! R10 R(4,14) 1.0836 estimate D2E/DX2 ! ! R11 R(4,15) 1.0867 estimate D2E/DX2 ! ! R12 R(5,6) 1.3165 estimate D2E/DX2 ! ! R13 R(5,16) 1.0773 estimate D2E/DX2 ! ! R14 R(6,7) 1.0745 estimate D2E/DX2 ! ! R15 R(6,8) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,9) 121.9577 estimate D2E/DX2 ! ! A2 A(2,1,11) 121.777 estimate D2E/DX2 ! ! A3 A(9,1,11) 116.2652 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.5348 estimate D2E/DX2 ! ! A5 A(1,2,10) 119.9146 estimate D2E/DX2 ! ! A6 A(3,2,10) 115.5441 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.7756 estimate D2E/DX2 ! ! A8 A(2,3,12) 109.7462 estimate D2E/DX2 ! ! A9 A(2,3,13) 109.7253 estimate D2E/DX2 ! ! A10 A(4,3,12) 109.3191 estimate D2E/DX2 ! ! A11 A(4,3,13) 108.6406 estimate D2E/DX2 ! ! A12 A(12,3,13) 107.532 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.8665 estimate D2E/DX2 ! ! A14 A(3,4,14) 109.1882 estimate D2E/DX2 ! ! A15 A(3,4,15) 108.4578 estimate D2E/DX2 ! ! A16 A(5,4,14) 110.2845 estimate D2E/DX2 ! ! A17 A(5,4,15) 109.0663 estimate D2E/DX2 ! ! A18 A(14,4,15) 107.8764 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.0273 estimate D2E/DX2 ! ! A20 A(4,5,16) 115.2966 estimate D2E/DX2 ! ! A21 A(6,5,16) 119.6753 estimate D2E/DX2 ! ! A22 A(5,6,7) 121.776 estimate D2E/DX2 ! ! A23 A(5,6,8) 121.8497 estimate D2E/DX2 ! ! A24 A(7,6,8) 116.3741 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 0.6378 estimate D2E/DX2 ! ! D2 D(9,1,2,10) 179.6628 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -179.4381 estimate D2E/DX2 ! ! D4 D(11,1,2,10) -0.4131 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 120.8707 estimate D2E/DX2 ! ! D6 D(1,2,3,12) -0.5892 estimate D2E/DX2 ! ! D7 D(1,2,3,13) -118.5401 estimate D2E/DX2 ! ! D8 D(10,2,3,4) -58.1927 estimate D2E/DX2 ! ! D9 D(10,2,3,12) -179.6526 estimate D2E/DX2 ! ! D10 D(10,2,3,13) 62.3965 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 67.6803 estimate D2E/DX2 ! ! D12 D(2,3,4,14) -54.6767 estimate D2E/DX2 ! ! D13 D(2,3,4,15) -171.9867 estimate D2E/DX2 ! ! D14 D(12,3,4,5) -170.6133 estimate D2E/DX2 ! ! D15 D(12,3,4,14) 67.0297 estimate D2E/DX2 ! ! D16 D(12,3,4,15) -50.2803 estimate D2E/DX2 ! ! D17 D(13,3,4,5) -53.5393 estimate D2E/DX2 ! ! D18 D(13,3,4,14) -175.8963 estimate D2E/DX2 ! ! D19 D(13,3,4,15) 66.7937 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -117.2162 estimate D2E/DX2 ! ! D21 D(3,4,5,16) 62.4551 estimate D2E/DX2 ! ! D22 D(14,4,5,6) 4.5124 estimate D2E/DX2 ! ! D23 D(14,4,5,16) -175.8163 estimate D2E/DX2 ! ! D24 D(15,4,5,6) 122.8065 estimate D2E/DX2 ! ! D25 D(15,4,5,16) -57.5221 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -0.3292 estimate D2E/DX2 ! ! D27 D(4,5,6,8) 179.8447 estimate D2E/DX2 ! ! D28 D(16,5,6,7) -179.9872 estimate D2E/DX2 ! ! D29 D(16,5,6,8) 0.1867 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 2.537920 0.683498 0.181290 2 6 0 1.352511 0.402167 -0.317013 3 6 0 0.702833 -0.958132 -0.262463 4 6 0 -0.659746 -0.916488 0.482021 5 6 0 -1.696999 -0.135402 -0.287312 6 6 0 -2.275999 0.969689 0.132960 7 1 0 -2.043639 1.401963 1.088795 8 1 0 -3.007515 1.486302 -0.458888 9 1 0 3.142923 -0.061393 0.665361 10 1 0 0.772647 1.174227 -0.789749 11 1 0 2.954776 1.671148 0.125331 12 1 0 1.362684 -1.659549 0.235995 13 1 0 0.536195 -1.325925 -1.271873 14 1 0 -0.515592 -0.483076 1.464695 15 1 0 -1.010232 -1.936440 0.615434 16 1 0 -1.955375 -0.539245 -1.252009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316301 0.000000 3 C 2.501881 1.508466 0.000000 4 C 3.588239 2.535051 1.553259 0.000000 5 C 4.338747 3.096671 2.537064 1.509259 0.000000 6 C 4.822661 3.700087 3.570195 2.508342 1.316471 7 H 4.725510 3.809163 3.865107 2.767408 2.092205 8 H 5.639696 4.495031 4.447530 3.488657 2.092084 9 H 1.074810 2.094164 2.760260 3.901934 4.933347 10 H 2.073625 1.075081 2.197694 2.835531 2.840198 11 H 1.073477 2.091228 3.483496 4.459580 5.007285 12 H 2.621839 2.134618 1.084366 2.168615 3.458111 13 H 3.186905 2.136453 1.087175 2.161957 2.715485 14 H 3.511689 2.729093 2.166405 1.083639 2.141525 15 H 4.431923 3.452694 2.159255 1.086711 2.128459 16 H 4.872283 3.564068 2.867183 2.197232 1.077259 6 7 8 9 10 6 C 0.000000 7 H 1.074464 0.000000 8 H 1.073447 1.825238 0.000000 9 H 5.541777 5.405657 6.441055 0.000000 10 H 3.191782 3.392972 3.807425 3.043404 0.000000 11 H 5.277605 5.097536 5.993696 1.824481 2.417848 12 H 4.490381 4.658665 5.429354 2.430578 3.070925 13 H 3.892536 4.435050 4.596460 3.485247 2.557169 14 H 2.642551 2.455524 3.713260 3.768486 3.080378 15 H 3.206327 3.526604 4.105907 4.557081 3.850902 16 H 2.073119 3.042276 2.416377 5.467842 3.254501 11 12 13 14 15 11 H 0.000000 12 H 3.693311 0.000000 13 H 4.096848 1.751586 0.000000 14 H 4.298608 2.534110 3.050484 0.000000 15 H 5.382953 2.418961 2.515173 1.754474 0.000000 16 H 5.558101 3.805096 2.612887 3.075160 2.516504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537920 -0.683498 0.181290 2 6 0 -1.352511 -0.402167 -0.317013 3 6 0 -0.702833 0.958132 -0.262463 4 6 0 0.659746 0.916488 0.482021 5 6 0 1.696999 0.135402 -0.287312 6 6 0 2.275999 -0.969689 0.132960 7 1 0 2.043639 -1.401963 1.088795 8 1 0 3.007515 -1.486302 -0.458888 9 1 0 -3.142923 0.061393 0.665361 10 1 0 -0.772647 -1.174227 -0.789749 11 1 0 -2.954776 -1.671148 0.125331 12 1 0 -1.362684 1.659549 0.235995 13 1 0 -0.536195 1.325925 -1.271873 14 1 0 0.515592 0.483076 1.464695 15 1 0 1.010232 1.936440 0.615434 16 1 0 1.955375 0.539245 -1.252009 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0078615 1.9301144 1.6595149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6627890272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692661218 A.U. after 12 cycles Convg = 0.2663D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30098 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43552 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59831 0.60600 0.86677 0.87431 0.94275 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10366 1.11575 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53735 1.59663 1.63881 1.66026 Alpha virt. eigenvalues -- 1.73923 1.77060 2.01324 2.08158 2.32999 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195732 0.544565 -0.080353 0.000542 0.000198 0.000054 2 C 0.544565 5.290704 0.265663 -0.090449 -0.000171 0.000109 3 C -0.080353 0.265663 5.462603 0.248859 -0.091473 0.000615 4 C 0.000542 -0.090449 0.248859 5.455925 0.270173 -0.078907 5 C 0.000198 -0.000171 -0.091473 0.270173 5.288899 0.541975 6 C 0.000054 0.000109 0.000615 -0.078907 0.541975 5.195646 7 H 0.000004 0.000066 0.000001 -0.001787 -0.054389 0.399413 8 H 0.000000 0.000002 -0.000071 0.002579 -0.051567 0.395990 9 H 0.399800 -0.054827 -0.001840 0.000012 -0.000001 0.000000 10 H -0.038966 0.394982 -0.039534 -0.001729 0.004262 0.001674 11 H 0.396780 -0.051774 0.002671 -0.000070 0.000001 0.000000 12 H 0.001974 -0.050605 0.393963 -0.037509 0.003525 -0.000048 13 H 0.000662 -0.048374 0.383743 -0.048719 -0.001454 0.000180 14 H 0.000862 -0.000313 -0.041343 0.388730 -0.048852 0.001850 15 H -0.000026 0.004085 -0.044837 0.386852 -0.048695 0.001060 16 H 0.000000 0.000154 0.000038 -0.040630 0.397751 -0.041050 7 8 9 10 11 12 1 C 0.000004 0.000000 0.399800 -0.038966 0.396780 0.001974 2 C 0.000066 0.000002 -0.054827 0.394982 -0.051774 -0.050605 3 C 0.000001 -0.000071 -0.001840 -0.039534 0.002671 0.393963 4 C -0.001787 0.002579 0.000012 -0.001729 -0.000070 -0.037509 5 C -0.054389 -0.051567 -0.000001 0.004262 0.000001 0.003525 6 C 0.399413 0.395990 0.000000 0.001674 0.000000 -0.000048 7 H 0.464965 -0.021370 0.000000 0.000050 0.000000 0.000000 8 H -0.021370 0.466332 0.000000 0.000035 0.000000 0.000001 9 H 0.000000 0.000000 0.472546 0.002189 -0.021967 0.002396 10 H 0.000050 0.000035 0.002189 0.441879 -0.001940 0.002173 11 H 0.000000 0.000000 -0.021967 -0.001940 0.467832 0.000058 12 H 0.000000 0.000001 0.002396 0.002173 0.000058 0.491673 13 H 0.000006 0.000000 0.000083 -0.000047 -0.000066 -0.023284 14 H 0.002248 0.000054 0.000046 0.000339 -0.000011 -0.000745 15 H 0.000055 -0.000063 -0.000001 0.000020 0.000001 -0.002192 16 H 0.002299 -0.002095 0.000000 0.000078 0.000000 -0.000037 13 14 15 16 1 C 0.000662 0.000862 -0.000026 0.000000 2 C -0.048374 -0.000313 0.004085 0.000154 3 C 0.383743 -0.041343 -0.044837 0.000038 4 C -0.048719 0.388730 0.386852 -0.040630 5 C -0.001454 -0.048852 -0.048695 0.397751 6 C 0.000180 0.001850 0.001060 -0.041050 7 H 0.000006 0.002248 0.000055 0.002299 8 H 0.000000 0.000054 -0.000063 -0.002095 9 H 0.000083 0.000046 -0.000001 0.000000 10 H -0.000047 0.000339 0.000020 0.000078 11 H -0.000066 -0.000011 0.000001 0.000000 12 H -0.023284 -0.000745 -0.002192 -0.000037 13 H 0.514265 0.003157 -0.000458 0.001979 14 H 0.003157 0.489420 -0.021919 0.002209 15 H -0.000458 -0.021919 0.503826 -0.000654 16 H 0.001979 0.002209 -0.000654 0.460398 Mulliken atomic charges: 1 1 C -0.421828 2 C -0.203817 3 C -0.458705 4 C -0.453872 5 C -0.210180 6 C -0.418562 7 H 0.208441 8 H 0.210173 9 H 0.201565 10 H 0.234537 11 H 0.208486 12 H 0.218660 13 H 0.218325 14 H 0.224268 15 H 0.222947 16 H 0.219561 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011777 2 C 0.030720 3 C -0.021719 4 C -0.006657 5 C 0.009382 6 C 0.000052 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0502 YY= -37.4377 ZZ= -39.2187 XY= -0.8907 XZ= -2.1008 YZ= -0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1480 YY= 1.4645 ZZ= -0.3165 XY= -0.8907 XZ= -2.1008 YZ= -0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7546 YYY= -0.4739 ZZZ= -0.0852 XYY= -0.1306 XXY= -4.9278 XXZ= 1.0539 XZZ= 4.0082 YZZ= 0.8157 YYZ= 0.1322 XYZ= -1.8087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8835 YYYY= -212.8937 ZZZZ= -89.9956 XXXY= -11.2269 XXXZ= -30.2796 YYYX= 2.8057 YYYZ= 1.4238 ZZZX= -2.5788 ZZZY= -2.9710 XXYY= -148.5318 XXZZ= -145.8790 YYZZ= -50.9603 XXYZ= 1.3009 YYXZ= 0.0197 ZZXY= -3.3556 N-N= 2.176627890272D+02 E-N=-9.735422573919D+02 KE= 2.312809584000D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005961 -0.000008611 0.000018236 2 6 -0.000022435 -0.000007632 -0.000005470 3 6 0.000005255 0.000000933 0.000000210 4 6 0.000000743 0.000002049 -0.000000120 5 6 0.000000414 -0.000005695 0.000001243 6 6 0.000016252 0.000011554 0.000000945 7 1 -0.000007015 0.000001456 0.000005411 8 1 -0.000004380 -0.000008255 -0.000003752 9 1 0.000009241 0.000005254 -0.000008699 10 1 0.000006987 -0.000000537 -0.000004988 11 1 0.000004253 0.000001382 0.000000270 12 1 0.000000739 0.000003277 -0.000002921 13 1 0.000000819 0.000002058 0.000002870 14 1 -0.000004537 -0.000002164 -0.000007137 15 1 0.000002259 0.000002791 0.000001565 16 1 -0.000002634 0.000002140 0.000002338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022435 RMS 0.000006624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013966 RMS 0.000004633 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 0.00643 0.00654 0.01713 0.01720 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27376 0.31425 0.31505 Eigenvalues --- 0.35141 0.35195 0.35472 0.35558 0.36328 Eigenvalues --- 0.36595 0.36629 0.36672 0.36794 0.36798 Eigenvalues --- 0.62819 0.62862 RFO step: Lambda=-1.59484302D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013815 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R2 2.03110 0.00000 0.00000 -0.00001 -0.00001 2.03109 R3 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R4 2.85059 -0.00001 0.00000 -0.00004 -0.00004 2.85055 R5 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03160 R6 2.93523 0.00000 0.00000 0.00000 0.00000 2.93523 R7 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04915 R8 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R9 2.85209 0.00000 0.00000 -0.00001 -0.00001 2.85207 R10 2.04778 -0.00001 0.00000 -0.00002 -0.00002 2.04776 R11 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R12 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R13 2.03573 0.00000 0.00000 -0.00001 -0.00001 2.03572 R14 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R15 2.02852 0.00000 0.00000 0.00000 0.00000 2.02852 A1 2.12856 0.00001 0.00000 0.00006 0.00006 2.12862 A2 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12540 A3 2.02921 -0.00001 0.00000 -0.00005 -0.00005 2.02916 A4 2.17354 0.00000 0.00000 -0.00002 -0.00002 2.17352 A5 2.09290 0.00000 0.00000 -0.00001 -0.00001 2.09289 A6 2.01662 0.00001 0.00000 0.00003 0.00003 2.01666 A7 1.95085 -0.00001 0.00000 -0.00003 -0.00003 1.95082 A8 1.91543 0.00000 0.00000 -0.00002 -0.00002 1.91541 A9 1.91507 0.00000 0.00000 0.00001 0.00001 1.91507 A10 1.90798 0.00000 0.00000 0.00002 0.00002 1.90800 A11 1.89614 0.00000 0.00000 0.00002 0.00002 1.89616 A12 1.87679 0.00000 0.00000 0.00000 0.00000 1.87679 A13 1.95244 0.00000 0.00000 0.00001 0.00001 1.95245 A14 1.90569 0.00000 0.00000 0.00002 0.00002 1.90571 A15 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A16 1.92483 0.00000 0.00000 -0.00003 -0.00003 1.92480 A17 1.90357 0.00000 0.00000 0.00001 0.00001 1.90358 A18 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A19 2.18214 0.00001 0.00000 0.00003 0.00003 2.18217 A20 2.01231 0.00000 0.00000 0.00000 0.00000 2.01231 A21 2.08873 -0.00001 0.00000 -0.00004 -0.00004 2.08869 A22 2.12539 0.00001 0.00000 0.00007 0.00007 2.12547 A23 2.12668 -0.00001 0.00000 -0.00009 -0.00009 2.12659 A24 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 D1 0.01113 0.00001 0.00000 0.00024 0.00024 0.01137 D2 3.13571 0.00001 0.00000 0.00032 0.00032 3.13602 D3 -3.13179 0.00000 0.00000 -0.00007 -0.00007 -3.13186 D4 -0.00721 0.00000 0.00000 0.00000 0.00000 -0.00721 D5 2.10959 0.00000 0.00000 -0.00009 -0.00009 2.10950 D6 -0.01028 0.00000 0.00000 -0.00008 -0.00008 -0.01036 D7 -2.06892 0.00000 0.00000 -0.00008 -0.00008 -2.06899 D8 -1.01565 0.00000 0.00000 -0.00016 -0.00016 -1.01581 D9 -3.13553 0.00000 0.00000 -0.00015 -0.00015 -3.13568 D10 1.08902 0.00000 0.00000 -0.00015 -0.00015 1.08888 D11 1.18124 0.00000 0.00000 0.00015 0.00015 1.18140 D12 -0.95429 0.00000 0.00000 0.00017 0.00017 -0.95412 D13 -3.00173 0.00000 0.00000 0.00018 0.00018 -3.00155 D14 -2.97776 0.00000 0.00000 0.00012 0.00012 -2.97764 D15 1.16989 0.00000 0.00000 0.00014 0.00014 1.17003 D16 -0.87756 0.00000 0.00000 0.00015 0.00015 -0.87741 D17 -0.93444 0.00000 0.00000 0.00015 0.00015 -0.93429 D18 -3.06997 0.00000 0.00000 0.00017 0.00017 -3.06980 D19 1.16577 0.00000 0.00000 0.00018 0.00018 1.16595 D20 -2.04581 0.00000 0.00000 0.00003 0.00003 -2.04578 D21 1.09005 0.00000 0.00000 0.00007 0.00007 1.09012 D22 0.07876 0.00000 0.00000 0.00004 0.00004 0.07879 D23 -3.06857 0.00000 0.00000 0.00008 0.00008 -3.06850 D24 2.14338 0.00000 0.00000 0.00001 0.00001 2.14339 D25 -1.00395 0.00000 0.00000 0.00005 0.00005 -1.00390 D26 -0.00575 -0.00001 0.00000 -0.00016 -0.00016 -0.00590 D27 3.13888 0.00001 0.00000 0.00018 0.00018 3.13907 D28 -3.14137 -0.00001 0.00000 -0.00020 -0.00020 -3.14157 D29 0.00326 0.00000 0.00000 0.00014 0.00014 0.00340 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-7.974218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5085 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0751 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0844 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5093 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0836 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0773 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,9) 121.9577 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.777 -DE/DX = 0.0 ! ! A3 A(9,1,11) 116.2652 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5348 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.9146 -DE/DX = 0.0 ! ! A6 A(3,2,10) 115.5441 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7756 -DE/DX = 0.0 ! ! A8 A(2,3,12) 109.7462 -DE/DX = 0.0 ! ! A9 A(2,3,13) 109.7253 -DE/DX = 0.0 ! ! A10 A(4,3,12) 109.3191 -DE/DX = 0.0 ! ! A11 A(4,3,13) 108.6406 -DE/DX = 0.0 ! ! A12 A(12,3,13) 107.532 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8665 -DE/DX = 0.0 ! ! A14 A(3,4,14) 109.1882 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.4578 -DE/DX = 0.0 ! ! A16 A(5,4,14) 110.2845 -DE/DX = 0.0 ! ! A17 A(5,4,15) 109.0663 -DE/DX = 0.0 ! ! A18 A(14,4,15) 107.8764 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0273 -DE/DX = 0.0 ! ! A20 A(4,5,16) 115.2966 -DE/DX = 0.0 ! ! A21 A(6,5,16) 119.6753 -DE/DX = 0.0 ! ! A22 A(5,6,7) 121.776 -DE/DX = 0.0 ! ! A23 A(5,6,8) 121.8497 -DE/DX = 0.0 ! ! A24 A(7,6,8) 116.3741 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.6378 -DE/DX = 0.0 ! ! D2 D(9,1,2,10) 179.6628 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -179.4381 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) -0.4131 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 120.8707 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) -0.5892 -DE/DX = 0.0 ! ! D7 D(1,2,3,13) -118.5401 -DE/DX = 0.0 ! ! D8 D(10,2,3,4) -58.1927 -DE/DX = 0.0 ! ! D9 D(10,2,3,12) -179.6526 -DE/DX = 0.0 ! ! D10 D(10,2,3,13) 62.3965 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 67.6803 -DE/DX = 0.0 ! ! D12 D(2,3,4,14) -54.6767 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -171.9867 -DE/DX = 0.0 ! ! D14 D(12,3,4,5) -170.6133 -DE/DX = 0.0 ! ! D15 D(12,3,4,14) 67.0297 -DE/DX = 0.0 ! ! D16 D(12,3,4,15) -50.2803 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -53.5393 -DE/DX = 0.0 ! ! D18 D(13,3,4,14) -175.8963 -DE/DX = 0.0 ! ! D19 D(13,3,4,15) 66.7937 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -117.2162 -DE/DX = 0.0 ! ! D21 D(3,4,5,16) 62.4551 -DE/DX = 0.0 ! ! D22 D(14,4,5,6) 4.5124 -DE/DX = 0.0 ! ! D23 D(14,4,5,16) -175.8163 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 122.8065 -DE/DX = 0.0 ! ! D25 D(15,4,5,16) -57.5221 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -0.3292 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) 179.8447 -DE/DX = 0.0 ! ! D28 D(16,5,6,7) -179.9872 -DE/DX = 0.0 ! ! D29 D(16,5,6,8) 0.1867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537920 0.683498 0.181290 2 6 0 1.352511 0.402167 -0.317013 3 6 0 0.702833 -0.958132 -0.262463 4 6 0 -0.659746 -0.916488 0.482021 5 6 0 -1.696999 -0.135402 -0.287312 6 6 0 -2.275999 0.969689 0.132960 7 1 0 -2.043639 1.401963 1.088795 8 1 0 -3.007515 1.486302 -0.458888 9 1 0 3.142923 -0.061393 0.665361 10 1 0 0.772647 1.174227 -0.789749 11 1 0 2.954776 1.671148 0.125331 12 1 0 1.362684 -1.659549 0.235995 13 1 0 0.536195 -1.325925 -1.271873 14 1 0 -0.515592 -0.483076 1.464695 15 1 0 -1.010232 -1.936440 0.615434 16 1 0 -1.955375 -0.539245 -1.252009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316301 0.000000 3 C 2.501881 1.508466 0.000000 4 C 3.588239 2.535051 1.553259 0.000000 5 C 4.338747 3.096671 2.537064 1.509259 0.000000 6 C 4.822661 3.700087 3.570195 2.508342 1.316471 7 H 4.725510 3.809163 3.865107 2.767408 2.092205 8 H 5.639696 4.495031 4.447530 3.488657 2.092084 9 H 1.074810 2.094164 2.760260 3.901934 4.933347 10 H 2.073625 1.075081 2.197694 2.835531 2.840198 11 H 1.073477 2.091228 3.483496 4.459580 5.007285 12 H 2.621839 2.134618 1.084366 2.168615 3.458111 13 H 3.186905 2.136453 1.087175 2.161957 2.715485 14 H 3.511689 2.729093 2.166405 1.083639 2.141525 15 H 4.431923 3.452694 2.159255 1.086711 2.128459 16 H 4.872283 3.564068 2.867183 2.197232 1.077259 6 7 8 9 10 6 C 0.000000 7 H 1.074464 0.000000 8 H 1.073447 1.825238 0.000000 9 H 5.541777 5.405657 6.441055 0.000000 10 H 3.191782 3.392972 3.807425 3.043404 0.000000 11 H 5.277605 5.097536 5.993696 1.824481 2.417848 12 H 4.490381 4.658665 5.429354 2.430578 3.070925 13 H 3.892536 4.435050 4.596460 3.485247 2.557169 14 H 2.642551 2.455524 3.713260 3.768486 3.080378 15 H 3.206327 3.526604 4.105907 4.557081 3.850902 16 H 2.073119 3.042276 2.416377 5.467842 3.254501 11 12 13 14 15 11 H 0.000000 12 H 3.693311 0.000000 13 H 4.096848 1.751586 0.000000 14 H 4.298608 2.534110 3.050484 0.000000 15 H 5.382953 2.418961 2.515173 1.754474 0.000000 16 H 5.558101 3.805096 2.612887 3.075160 2.516504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537920 -0.683498 0.181290 2 6 0 -1.352511 -0.402167 -0.317013 3 6 0 -0.702833 0.958132 -0.262463 4 6 0 0.659746 0.916488 0.482021 5 6 0 1.696999 0.135402 -0.287312 6 6 0 2.275999 -0.969689 0.132960 7 1 0 2.043639 -1.401963 1.088795 8 1 0 3.007515 -1.486302 -0.458888 9 1 0 -3.142923 0.061393 0.665361 10 1 0 -0.772647 -1.174227 -0.789749 11 1 0 -2.954776 -1.671148 0.125331 12 1 0 -1.362684 1.659549 0.235995 13 1 0 -0.536195 1.325925 -1.271873 14 1 0 0.515592 0.483076 1.464695 15 1 0 1.010232 1.936440 0.615434 16 1 0 1.955375 0.539245 -1.252009 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0078615 1.9301144 1.6595149 1\1\GINC-CX1-29-9-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\05-Mar-2013\0\\# opt hf/3-21g geom=connectivity\\React Gauche\\0,1\C,2.53792,0.683498,0 .18129\C,1.352511,0.402167,-0.317013\C,0.702833,-0.958132,-0.262463\C, -0.659746,-0.916488,0.482021\C,-1.696999,-0.135402,-0.287312\C,-2.2759 99,0.969689,0.13296\H,-2.043639,1.401963,1.088795\H,-3.007515,1.486302 ,-0.458888\H,3.142923,-0.061393,0.665361\H,0.772647,1.174227,-0.789749 \H,2.954776,1.671148,0.125331\H,1.362684,-1.659549,0.235995\H,0.536195 ,-1.325925,-1.271873\H,-0.515592,-0.483076,1.464695\H,-1.010232,-1.936 44,0.615434\H,-1.955375,-0.539245,-1.252009\\Version=EM64L-G09RevC.01\ State=1-A\HF=-231.6926612\RMSD=2.663e-09\RMSF=6.624e-06\Dipole=-0.0624 654,-0.1167559,-0.0202943\Quadrupole=-0.8535045,1.0888171,-0.2353125,- 0.6621875,1.5618722,0.1213601\PG=C01 [X(C6H10)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 14:13:13 2013.