Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-1840.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1864. 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: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=app_4.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=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; ------------------------------- APP 1,5 HEXADIENE- OPTIMIZATION ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20306 2.62975 -0.91981 H 1.6891 2.2631 -1.80279 H 1.1493 3.69736 -0.82216 C 0.69674 0.32152 0. H 1.19431 -0.01969 -0.90392 H -0.33315 -0.01969 -0.06312 C 1.36871 -0.32152 1.22074 H 0.87113 0.01969 2.12467 H 2.39859 0.01969 1.28386 C 0.69674 1.83553 0. H 0.22281 2.27553 0.86096 C 1.36871 -1.83553 1.22074 C 0.86238 -2.62975 0.30093 H 0.91614 -3.69736 0.39859 H 0.37634 -2.2631 -0.58204 H 1.84263 -2.27553 2.0817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,10) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0868 estimate D2E/DX2 ! ! R5 R(4,6) 1.0868 estimate D2E/DX2 ! ! R6 R(4,7) 1.5347 estimate D2E/DX2 ! ! R7 R(4,10) 1.514 estimate D2E/DX2 ! ! R8 R(7,8) 1.0868 estimate D2E/DX2 ! ! R9 R(7,9) 1.0868 estimate D2E/DX2 ! ! R10 R(7,12) 1.514 estimate D2E/DX2 ! ! R11 R(10,11) 1.0768 estimate D2E/DX2 ! ! R12 R(12,13) 1.3165 estimate D2E/DX2 ! ! R13 R(12,16) 1.0768 estimate D2E/DX2 ! ! R14 R(13,14) 1.0734 estimate D2E/DX2 ! ! R15 R(13,15) 1.0725 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9512 estimate D2E/DX2 ! ! A2 A(2,1,10) 122.9048 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.1439 estimate D2E/DX2 ! ! A4 A(5,4,6) 106.6786 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.2436 estimate D2E/DX2 ! ! A6 A(5,4,10) 108.2981 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.2436 estimate D2E/DX2 ! ! A8 A(6,4,10) 108.2981 estimate D2E/DX2 ! ! A9 A(7,4,10) 114.7715 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.2436 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.2436 estimate D2E/DX2 ! ! A12 A(4,7,12) 114.7715 estimate D2E/DX2 ! ! A13 A(8,7,9) 106.6786 estimate D2E/DX2 ! ! A14 A(8,7,12) 108.2981 estimate D2E/DX2 ! ! A15 A(9,7,12) 108.2981 estimate D2E/DX2 ! ! A16 A(1,10,4) 127.1049 estimate D2E/DX2 ! ! A17 A(1,10,11) 118.7764 estimate D2E/DX2 ! ! A18 A(4,10,11) 114.1187 estimate D2E/DX2 ! ! A19 A(7,12,13) 127.1049 estimate D2E/DX2 ! ! A20 A(7,12,16) 114.1187 estimate D2E/DX2 ! ! A21 A(13,12,16) 118.7764 estimate D2E/DX2 ! ! A22 A(12,13,14) 121.1439 estimate D2E/DX2 ! ! A23 A(12,13,15) 122.9048 estimate D2E/DX2 ! ! A24 A(14,13,15) 115.9512 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,10,4) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 63.6508 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -58.1746 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -63.6508 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 58.1746 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 58.1746 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -58.1746 estimate D2E/DX2 ! ! D13 D(10,4,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) 0.0 estimate D2E/DX2 ! ! D15 D(5,4,10,11) 180.0 estimate D2E/DX2 ! ! D16 D(6,4,10,1) -115.324 estimate D2E/DX2 ! ! D17 D(6,4,10,11) 64.676 estimate D2E/DX2 ! ! D18 D(7,4,10,1) 122.338 estimate D2E/DX2 ! ! D19 D(7,4,10,11) -57.662 estimate D2E/DX2 ! ! D20 D(4,7,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(4,7,12,16) -180.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 122.338 estimate D2E/DX2 ! ! D23 D(8,7,12,16) -57.662 estimate D2E/DX2 ! ! D24 D(9,7,12,13) -122.338 estimate D2E/DX2 ! ! D25 D(9,7,12,16) 57.662 estimate D2E/DX2 ! ! D26 D(7,12,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,15) 0.0 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.0 estimate D2E/DX2 ! ! D29 D(16,12,13,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203056 2.629752 -0.919815 2 1 0 1.689097 2.263098 -1.802788 3 1 0 1.149300 3.697355 -0.822158 4 6 0 0.696735 0.321516 0.000000 5 1 0 1.194308 -0.019689 -0.903922 6 1 0 -0.333154 -0.019689 -0.063117 7 6 0 1.368705 -0.321516 1.220744 8 1 0 0.871132 0.019689 2.124666 9 1 0 2.398594 0.019689 1.283860 10 6 0 0.696735 1.835530 0.000000 11 1 0 0.222813 2.275532 0.860957 12 6 0 1.368705 -1.835530 1.220744 13 6 0 0.862384 -2.629752 0.300929 14 1 0 0.916140 -3.697355 0.398586 15 1 0 0.376343 -2.263098 -0.582045 16 1 0 1.842627 -2.275532 2.081700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072527 0.000000 3 H 1.073407 1.819371 0.000000 4 C 2.535818 2.829235 3.503862 0.000000 5 H 2.649503 2.502777 3.718216 1.086773 0.000000 6 H 3.180159 3.510993 4.073110 1.086773 1.743586 7 C 3.649577 3.990567 4.513636 1.534682 2.153072 8 H 4.023862 4.596395 4.720845 2.153072 3.046037 9 H 3.619105 3.881194 4.418289 2.153072 2.497648 10 C 1.316514 2.101819 2.084982 1.514014 2.122850 11 H 2.063370 3.040671 2.390153 2.187242 3.053955 12 C 4.954611 5.103249 5.902067 2.567997 2.800339 13 C 5.410051 5.389718 6.432412 2.971192 2.893833 14 H 6.469373 6.400821 7.498421 4.044544 3.911410 15 H 4.973683 4.868263 6.015157 2.668643 2.409472 16 H 5.786187 5.975951 6.677460 3.520114 3.797774 6 7 8 9 10 6 H 0.000000 7 C 2.153072 0.000000 8 H 2.497648 1.086773 0.000000 9 H 3.046037 1.086773 1.743586 0.000000 10 C 2.122850 2.567997 2.800339 2.800339 0.000000 11 H 2.535952 2.861324 2.665728 3.162546 1.076778 12 C 2.800339 1.514014 2.122850 2.122850 3.926632 13 C 2.893833 2.535818 3.216463 3.216463 4.478475 14 H 3.911410 3.503862 4.098511 4.098511 5.551561 15 H 2.409472 2.829235 3.575223 3.575223 4.152129 16 H 3.797774 2.187242 2.492727 2.492727 4.748408 11 12 13 14 15 11 H 0.000000 12 C 4.282913 0.000000 13 C 4.978403 1.316514 0.000000 14 H 6.030744 2.084982 1.073407 0.000000 15 H 4.764975 2.101819 1.072527 1.819371 0.000000 16 H 4.982589 1.076778 2.063370 2.390153 3.040671 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 -2.862615 -0.327743 -0.339568 2 1 0 -2.753543 -1.119923 -1.054318 3 1 0 -3.857924 0.051811 -0.207268 4 6 0 -0.400794 -0.267193 0.265528 5 1 0 -0.321825 -1.068462 -0.464409 6 1 0 -0.118194 -0.690883 1.225579 7 6 0 0.583083 0.851490 -0.102959 8 1 0 0.504114 1.652759 0.626978 9 1 0 0.300483 1.275180 -1.063011 10 6 0 -1.850231 0.163164 0.344024 11 1 0 -2.035556 0.959039 1.045228 12 6 0 2.032521 0.421133 -0.181455 13 6 0 2.515379 -0.785261 0.029898 14 1 0 3.566907 -0.984612 -0.052265 15 1 0 1.897990 -1.622400 0.291323 16 1 0 2.713488 1.213950 -0.440638 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4810974 1.5219260 1.4191404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6541449455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722609. 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) = -231.689864808 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -- -11.17484 -11.17362 -11.17062 -11.16725 -11.15818 Alpha occ. eigenvalues -- -11.15662 -1.09955 -1.05201 -0.97596 -0.87930 Alpha occ. eigenvalues -- -0.76304 -0.74057 -0.65547 -0.64165 -0.60326 Alpha occ. eigenvalues -- -0.59648 -0.56585 -0.50866 -0.50497 -0.47954 Alpha occ. eigenvalues -- -0.46421 -0.36420 -0.36111 Alpha virt. eigenvalues -- 0.18972 0.19455 0.27760 0.29553 0.30316 Alpha virt. eigenvalues -- 0.31729 0.33097 0.34564 0.36668 0.37734 Alpha virt. eigenvalues -- 0.38585 0.40477 0.42827 0.51637 0.52406 Alpha virt. eigenvalues -- 0.60663 0.61281 0.87039 0.89569 0.92727 Alpha virt. eigenvalues -- 0.96629 0.98067 0.99217 1.03157 1.07216 Alpha virt. eigenvalues -- 1.07475 1.10103 1.12022 1.12644 1.13375 Alpha virt. eigenvalues -- 1.17710 1.20784 1.29158 1.33220 1.33716 Alpha virt. eigenvalues -- 1.36183 1.39081 1.39891 1.41464 1.43678 Alpha virt. eigenvalues -- 1.44848 1.50838 1.61026 1.62467 1.67240 Alpha virt. eigenvalues -- 1.73241 1.76113 1.99840 2.06629 2.21741 Alpha virt. eigenvalues -- 2.62831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190432 0.397743 0.396719 -0.071670 0.001615 0.000319 2 H 0.397743 0.467292 -0.022092 -0.001499 0.002212 0.000061 3 H 0.396719 -0.022092 0.467260 0.002546 0.000047 -0.000066 4 C -0.071670 -0.001499 0.002546 5.441700 0.389810 0.385374 5 H 0.001615 0.002212 0.000047 0.389810 0.502297 -0.025754 6 H 0.000319 0.000061 -0.000066 0.385374 -0.025754 0.508813 7 C 0.001011 0.000021 -0.000059 0.243729 -0.043963 -0.049441 8 H 0.000116 0.000003 0.000000 -0.045456 0.003261 -0.002228 9 H 0.000496 0.000029 -0.000007 -0.043259 -0.002100 0.003379 10 C 0.552287 -0.052404 -0.052565 0.279056 -0.051522 -0.048969 11 H -0.043949 0.002389 -0.002464 -0.043697 0.002520 -0.000365 12 C -0.000029 -0.000001 0.000000 -0.067958 -0.000503 0.000218 13 C 0.000001 0.000000 0.000000 -0.005379 0.000917 0.000866 14 H 0.000000 0.000000 0.000000 0.000052 -0.000015 -0.000017 15 H 0.000000 0.000000 0.000000 0.000921 0.000492 0.000543 16 H 0.000000 0.000000 0.000000 0.002306 0.000001 -0.000010 7 8 9 10 11 12 1 C 0.001011 0.000116 0.000496 0.552287 -0.043949 -0.000029 2 H 0.000021 0.000003 0.000029 -0.052404 0.002389 -0.000001 3 H -0.000059 0.000000 -0.000007 -0.052565 -0.002464 0.000000 4 C 0.243729 -0.045456 -0.043259 0.279056 -0.043697 -0.067958 5 H -0.043963 0.003261 -0.002100 -0.051522 0.002520 -0.000503 6 H -0.049441 -0.002228 0.003379 -0.048969 -0.000365 0.000218 7 C 5.444284 0.384092 0.382278 -0.072095 -0.000240 0.272627 8 H 0.384092 0.515161 -0.027559 -0.000236 0.001682 -0.049070 9 H 0.382278 -0.027559 0.503383 0.000242 0.000185 -0.047813 10 C -0.072095 -0.000236 0.000242 5.241527 0.397837 0.003395 11 H -0.000240 0.001682 0.000185 0.397837 0.469748 -0.000038 12 C 0.272627 -0.049070 -0.047813 0.003395 -0.000038 5.241578 13 C -0.070101 0.001061 0.000951 0.000003 -0.000001 0.546334 14 H 0.002524 -0.000052 -0.000050 0.000000 0.000000 -0.051220 15 H -0.002939 0.000053 0.000057 0.000028 0.000000 -0.050789 16 H -0.041946 -0.000777 -0.000735 -0.000031 0.000000 0.404237 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.005379 0.000052 0.000921 0.002306 5 H 0.000917 -0.000015 0.000492 0.000001 6 H 0.000866 -0.000017 0.000543 -0.000010 7 C -0.070101 0.002524 -0.002939 -0.041946 8 H 0.001061 -0.000052 0.000053 -0.000777 9 H 0.000951 -0.000050 0.000057 -0.000735 10 C 0.000003 0.000000 0.000028 -0.000031 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.546334 -0.051220 -0.050789 0.404237 13 C 5.208480 0.397311 0.398736 -0.044500 14 H 0.397311 0.464835 -0.022172 -0.002734 15 H 0.398736 -0.022172 0.463347 0.002223 16 H -0.044500 -0.002734 0.002223 0.461112 Mulliken charges: 1 1 C -0.425090 2 H 0.206248 3 H 0.210681 4 C -0.466576 5 H 0.220685 6 H 0.227277 7 C -0.449780 8 H 0.219949 9 H 0.230524 10 C -0.196553 11 H 0.216394 12 C -0.200969 13 C -0.434680 14 H 0.211537 15 H 0.209499 16 H 0.220853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008161 4 C -0.018613 7 C 0.000693 10 C 0.019841 12 C 0.019884 13 C -0.013644 Electronic spatial extent (au): = 863.9834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0714 Y= 0.2836 Z= 0.0350 Tot= 0.2945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1658 YY= -37.7956 ZZ= -40.6766 XY= -0.0098 XZ= -0.0298 YZ= 0.8044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7135 YY= 1.0837 ZZ= -1.7973 XY= -0.0098 XZ= -0.0298 YZ= 0.8044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0646 YYY= -0.1333 ZZZ= 0.5240 XYY= 3.5540 XXY= 1.5426 XXZ= -3.7034 XZZ= -3.0129 YZZ= 0.7747 YYZ= -0.0189 XYZ= -5.3162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -904.6507 YYYY= -148.1892 ZZZZ= -77.0771 XXXY= -10.0993 XXXZ= 0.6565 YYYX= -0.0374 YYYZ= 1.9384 ZZZX= 0.6883 ZZZY= 1.0810 XXYY= -183.7601 XXZZ= -189.8914 YYZZ= -35.8279 XXYZ= 6.1972 YYXZ= 1.4167 ZZXY= 2.3043 N-N= 2.146541449455D+02 E-N=-9.674452536507D+02 KE= 2.312711510040D+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 0.000015307 -0.002093448 0.000722154 2 1 0.000674468 -0.002059685 -0.000640304 3 1 -0.000463195 0.000051741 -0.000258368 4 6 -0.000695950 0.000650614 -0.017684983 5 1 -0.000092729 -0.001085165 0.001161823 6 1 -0.000197145 -0.000381105 0.001789300 7 6 0.001347945 0.003026367 0.002499572 8 1 0.000205742 0.000447394 0.000971376 9 1 -0.000262731 0.000865250 -0.000011858 10 6 0.000416583 -0.001071845 0.010810589 11 1 -0.000471382 0.001470358 0.000496194 12 6 -0.000550842 -0.000239024 0.000157963 13 6 -0.000079170 0.000242658 -0.000102846 14 1 0.000066357 0.000013946 0.000051246 15 1 0.000020591 0.000039079 0.000029945 16 1 0.000066151 0.000122864 0.000008197 ------------------------------------------------------------------- Cartesian Forces: Max 0.017684983 RMS 0.003130573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012521393 RMS 0.002375643 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00307 0.00581 0.00581 0.01677 0.01677 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03843 Eigenvalues --- 0.03843 0.05320 0.05320 0.09704 0.09704 Eigenvalues --- 0.13055 0.13055 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28995 0.30950 0.30950 Eigenvalues --- 0.35188 0.35188 0.35188 0.35188 0.36386 Eigenvalues --- 0.36386 0.36803 0.36803 0.36913 0.36913 Eigenvalues --- 0.62808 0.62808 RFO step: Lambda=-1.97847364D-03 EMin= 3.07171311D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04053943 RMS(Int)= 0.00057404 Iteration 2 RMS(Cart)= 0.00122047 RMS(Int)= 0.00019161 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00019161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02678 0.00154 0.00000 0.00414 0.00414 2.03092 R2 2.02845 0.00005 0.00000 0.00014 0.00014 2.02858 R3 2.48785 -0.00226 0.00000 -0.00359 -0.00359 2.48426 R4 2.05370 -0.00067 0.00000 -0.00189 -0.00189 2.05181 R5 2.05370 0.00020 0.00000 0.00057 0.00057 2.05428 R6 2.90013 0.00133 0.00000 0.00455 0.00455 2.90468 R7 2.86107 -0.00370 0.00000 -0.01189 -0.01189 2.84918 R8 2.05370 0.00085 0.00000 0.00241 0.00241 2.05612 R9 2.05370 0.00002 0.00000 0.00006 0.00006 2.05377 R10 2.86107 -0.00018 0.00000 -0.00058 -0.00058 2.86050 R11 2.03482 0.00121 0.00000 0.00329 0.00329 2.03811 R12 2.48785 -0.00017 0.00000 -0.00026 -0.00026 2.48759 R13 2.03482 -0.00001 0.00000 -0.00004 -0.00004 2.03478 R14 2.02845 -0.00001 0.00000 -0.00002 -0.00002 2.02843 R15 2.02678 -0.00002 0.00000 -0.00006 -0.00006 2.02673 A1 2.02373 0.00110 0.00000 0.00677 0.00677 2.03050 A2 2.14509 -0.00221 0.00000 -0.01365 -0.01366 2.13143 A3 2.11436 0.00111 0.00000 0.00688 0.00687 2.12123 A4 1.86189 -0.00104 0.00000 0.01663 0.01626 1.87816 A5 1.90666 0.00260 0.00000 0.01114 0.01163 1.91829 A6 1.89016 0.00528 0.00000 0.03298 0.03294 1.92310 A7 1.90666 0.00233 0.00000 -0.00303 -0.00352 1.90314 A8 1.89016 0.00408 0.00000 0.01002 0.00897 1.89913 A9 2.00314 -0.01252 0.00000 -0.06218 -0.06241 1.94073 A10 1.90666 0.00045 0.00000 0.00276 0.00276 1.90942 A11 1.90666 -0.00060 0.00000 -0.00511 -0.00511 1.90155 A12 2.00314 -0.00023 0.00000 0.00009 0.00009 2.00323 A13 1.86189 -0.00032 0.00000 -0.00530 -0.00530 1.85659 A14 1.89016 -0.00013 0.00000 0.00002 0.00001 1.89017 A15 1.89016 0.00081 0.00000 0.00714 0.00715 1.89731 A16 2.21840 -0.00863 0.00000 -0.03889 -0.03890 2.17949 A17 2.07304 0.00323 0.00000 0.01272 0.01270 2.08574 A18 1.99175 0.00541 0.00000 0.02618 0.02616 2.01791 A19 2.21840 -0.00028 0.00000 -0.00126 -0.00126 2.21714 A20 1.99175 0.00001 0.00000 -0.00017 -0.00017 1.99157 A21 2.07304 0.00027 0.00000 0.00144 0.00144 2.07447 A22 2.11436 -0.00007 0.00000 -0.00045 -0.00045 2.11391 A23 2.14509 -0.00001 0.00000 -0.00008 -0.00008 2.14501 A24 2.02373 0.00009 0.00000 0.00053 0.00053 2.02426 D1 0.00000 -0.00033 0.00000 -0.01195 -0.01194 -0.01194 D2 3.14159 -0.00015 0.00000 -0.00220 -0.00222 3.13938 D3 3.14159 -0.00055 0.00000 -0.01845 -0.01844 3.12316 D4 0.00000 -0.00037 0.00000 -0.00870 -0.00872 -0.00872 D5 3.14159 -0.00071 0.00000 -0.02575 -0.02570 3.11590 D6 1.11092 -0.00025 0.00000 -0.01807 -0.01802 1.09289 D7 -1.01534 -0.00069 0.00000 -0.02356 -0.02351 -1.03885 D8 -1.11092 0.00081 0.00000 -0.00125 -0.00148 -1.11239 D9 3.14159 0.00127 0.00000 0.00643 0.00620 -3.13540 D10 1.01534 0.00083 0.00000 0.00094 0.00071 1.01605 D11 1.01534 -0.00083 0.00000 -0.03384 -0.03365 0.98168 D12 -1.01534 -0.00037 0.00000 -0.02616 -0.02598 -1.04132 D13 3.14159 -0.00081 0.00000 -0.03165 -0.03147 3.11012 D14 0.00000 0.00151 0.00000 -0.00588 -0.00549 -0.00549 D15 3.14159 0.00134 0.00000 -0.01525 -0.01488 3.12672 D16 -2.01278 -0.00215 0.00000 -0.04789 -0.04801 -2.06080 D17 1.12881 -0.00233 0.00000 -0.05725 -0.05740 1.07141 D18 2.13520 0.00031 0.00000 -0.00904 -0.00927 2.12593 D19 -1.00639 0.00013 0.00000 -0.01840 -0.01866 -1.02505 D20 0.00000 -0.00021 0.00000 -0.00205 -0.00205 -0.00205 D21 3.14159 -0.00025 0.00000 -0.00400 -0.00399 3.13760 D22 2.13520 0.00012 0.00000 0.00160 0.00160 2.13680 D23 -1.00639 0.00009 0.00000 -0.00034 -0.00034 -1.00673 D24 -2.13520 0.00011 0.00000 -0.00089 -0.00089 -2.13609 D25 1.00639 0.00007 0.00000 -0.00283 -0.00283 1.00356 D26 3.14159 -0.00005 0.00000 -0.00187 -0.00187 3.13972 D27 0.00000 -0.00002 0.00000 -0.00092 -0.00092 -0.00092 D28 0.00000 -0.00001 0.00000 0.00016 0.00016 0.00016 D29 3.14159 0.00002 0.00000 0.00110 0.00110 -3.14049 Item Value Threshold Converged? Maximum Force 0.012521 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.102803 0.001800 NO RMS Displacement 0.040977 0.001200 NO Predicted change in Energy=-1.006046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219522 2.614017 -0.875660 2 1 0 1.716686 2.234454 -1.749605 3 1 0 1.176018 3.682218 -0.778637 4 6 0 0.682763 0.313416 -0.046651 5 1 0 1.180428 -0.019328 -0.952475 6 1 0 -0.346531 -0.033524 -0.090483 7 6 0 1.367794 -0.302990 1.183563 8 1 0 0.879412 0.056180 2.087075 9 1 0 2.394732 0.049766 1.229459 10 6 0 0.685556 1.819419 0.025284 11 1 0 0.198276 2.245975 0.887732 12 6 0 1.372412 -1.816359 1.215326 13 6 0 0.858620 -2.629772 0.316873 14 1 0 0.917703 -3.695042 0.434744 15 1 0 0.361915 -2.281768 -0.567677 16 1 0 1.858214 -2.236662 2.079471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074718 0.000000 3 H 1.073480 1.825136 0.000000 4 C 2.503624 2.767569 3.482518 0.000000 5 H 2.634755 2.450005 3.705629 1.085774 0.000000 6 H 3.174665 3.486155 4.074120 1.087076 1.753520 7 C 3.573698 3.894076 4.446223 1.537092 2.162921 8 H 3.928868 4.490659 4.631245 2.158154 3.055352 9 H 3.519663 3.755986 4.325786 2.151467 2.498028 10 C 1.314613 2.094210 2.087310 1.507723 2.140538 11 H 2.070736 3.043229 2.407396 2.200587 3.079380 12 C 4.901411 5.031742 5.852248 2.569853 2.822328 13 C 5.389779 5.354186 6.414211 2.970763 2.920483 14 H 6.450774 6.369355 7.480842 4.044091 3.937547 15 H 4.979865 4.860928 6.022989 2.666344 2.436528 16 H 5.715751 5.888355 6.608125 3.522070 3.816891 6 7 8 9 10 6 H 0.000000 7 C 2.152839 0.000000 8 H 2.500548 1.088050 0.000000 9 H 3.043634 1.086806 1.741190 0.000000 10 C 2.124148 2.512306 2.719848 2.739159 0.000000 11 H 2.539653 2.820020 2.587967 3.124825 1.078521 12 C 2.799714 1.513709 2.123534 2.127854 3.886753 13 C 2.891164 2.534625 3.216891 3.220618 4.462094 14 H 3.909075 3.502760 4.099187 4.103264 5.534513 15 H 2.405039 2.827401 3.575124 3.577443 4.156451 16 H 3.797817 2.186835 2.493037 2.497624 4.695381 11 12 13 14 15 11 H 0.000000 12 C 4.241282 0.000000 13 C 4.953266 1.316374 0.000000 14 H 6.001538 2.084591 1.073399 0.000000 15 H 4.758724 2.101620 1.072497 1.819641 0.000000 16 H 4.926425 1.076757 2.064092 2.390933 3.041108 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 -2.832371 -0.302112 -0.350063 2 1 0 -2.702331 -1.073080 -1.087435 3 1 0 -3.831024 0.069881 -0.220940 4 6 0 -0.404381 -0.323119 0.260310 5 1 0 -0.328206 -1.110362 -0.483565 6 1 0 -0.107253 -0.744896 1.217155 7 6 0 0.548177 0.828981 -0.097393 8 1 0 0.446208 1.623967 0.638443 9 1 0 0.245994 1.253610 -1.051082 10 6 0 -1.829086 0.159458 0.363084 11 1 0 -2.007219 0.935558 1.090508 12 6 0 2.009243 0.441854 -0.179437 13 6 0 2.525644 -0.752004 0.022737 14 1 0 3.582197 -0.921115 -0.062600 15 1 0 1.931988 -1.607814 0.278495 16 1 0 2.666289 1.255909 -0.434407 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6177148 1.5419607 1.4414196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3905392525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009313 -0.000315 -0.003046 Ang= -1.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722664. 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) = -231.690813717 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0017 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 0.000810191 0.002006599 -0.000841984 2 1 -0.000350977 -0.000205747 0.000157485 3 1 0.000809419 0.000092086 -0.000089895 4 6 -0.001938090 0.000519903 -0.001733627 5 1 -0.000176269 0.000979822 0.001229618 6 1 0.000445560 -0.000473639 0.000348762 7 6 0.001051438 -0.002604005 0.001090099 8 1 -0.000206773 0.000240706 -0.000448262 9 1 -0.000057921 0.000029093 -0.000237613 10 6 -0.001370890 0.000373715 0.000256431 11 1 0.000240424 -0.000801769 -0.000805100 12 6 0.000810814 0.000036345 0.001160067 13 6 0.000043368 0.000101813 -0.000015988 14 1 -0.000073491 -0.000016898 -0.000010991 15 1 -0.000027669 0.000082718 -0.000059675 16 1 -0.000009133 -0.000360742 0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604005 RMS 0.000808395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002864255 RMS 0.000675441 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 Update second derivatives using D2CorX and points 1 2 DE= -9.49D-04 DEPred=-1.01D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.2113D-01 Trust test= 9.43D-01 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00566 0.00581 0.01677 0.01685 Eigenvalues --- 0.03193 0.03193 0.03193 0.03237 0.03831 Eigenvalues --- 0.04329 0.05282 0.05400 0.08988 0.09689 Eigenvalues --- 0.12679 0.13089 0.15572 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16084 0.20269 0.21982 Eigenvalues --- 0.21997 0.23989 0.29510 0.30950 0.32039 Eigenvalues --- 0.35162 0.35188 0.35188 0.35394 0.36386 Eigenvalues --- 0.36678 0.36803 0.36803 0.36912 0.37095 Eigenvalues --- 0.62807 0.63659 RFO step: Lambda=-1.99102983D-04 EMin= 3.08180648D-03 Quartic linear search produced a step of -0.05169. Iteration 1 RMS(Cart)= 0.02390966 RMS(Int)= 0.00023658 Iteration 2 RMS(Cart)= 0.00039108 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03092 -0.00022 -0.00021 0.00004 -0.00017 2.03075 R2 2.02858 0.00005 -0.00001 0.00015 0.00014 2.02873 R3 2.48426 0.00219 0.00019 0.00279 0.00297 2.48723 R4 2.05181 -0.00141 0.00010 -0.00407 -0.00397 2.04785 R5 2.05428 -0.00028 -0.00003 -0.00068 -0.00071 2.05356 R6 2.90468 0.00286 -0.00024 0.01003 0.00979 2.91448 R7 2.84918 0.00140 0.00061 0.00256 0.00317 2.85236 R8 2.05612 -0.00020 -0.00012 -0.00019 -0.00031 2.05580 R9 2.05377 -0.00006 0.00000 -0.00014 -0.00014 2.05362 R10 2.86050 0.00018 0.00003 0.00047 0.00050 2.86100 R11 2.03811 -0.00107 -0.00017 -0.00231 -0.00248 2.03563 R12 2.48759 -0.00002 0.00001 -0.00007 -0.00006 2.48753 R13 2.03478 0.00014 0.00000 0.00035 0.00035 2.03513 R14 2.02843 0.00001 0.00000 0.00003 0.00003 2.02846 R15 2.02673 0.00009 0.00000 0.00022 0.00022 2.02695 A1 2.03050 -0.00013 -0.00035 0.00027 -0.00010 2.03040 A2 2.13143 -0.00075 0.00071 -0.00641 -0.00572 2.12572 A3 2.12123 0.00087 -0.00036 0.00619 0.00582 2.12706 A4 1.87816 0.00032 -0.00084 0.00522 0.00441 1.88257 A5 1.91829 -0.00031 -0.00060 -0.00391 -0.00457 1.91371 A6 1.92310 -0.00071 -0.00170 -0.00365 -0.00538 1.91772 A7 1.90314 -0.00046 0.00018 -0.00022 -0.00001 1.90313 A8 1.89913 0.00042 -0.00046 0.00958 0.00917 1.90830 A9 1.94073 0.00074 0.00323 -0.00644 -0.00323 1.93750 A10 1.90942 -0.00095 -0.00014 -0.00534 -0.00549 1.90393 A11 1.90155 -0.00062 0.00026 -0.00395 -0.00370 1.89784 A12 2.00323 0.00191 0.00000 0.00869 0.00869 2.01192 A13 1.85659 0.00039 0.00027 -0.00051 -0.00026 1.85634 A14 1.89017 -0.00028 0.00000 0.00058 0.00059 1.89076 A15 1.89731 -0.00054 -0.00037 -0.00004 -0.00040 1.89690 A16 2.17949 0.00043 0.00201 -0.00379 -0.00185 2.17764 A17 2.08574 0.00021 -0.00066 0.00352 0.00279 2.08853 A18 2.01791 -0.00064 -0.00135 0.00045 -0.00097 2.01694 A19 2.21714 -0.00069 0.00007 -0.00317 -0.00310 2.21403 A20 1.99157 0.00069 0.00001 0.00348 0.00349 1.99506 A21 2.07447 0.00001 -0.00007 -0.00031 -0.00038 2.07409 A22 2.11391 0.00010 0.00002 0.00054 0.00057 2.11448 A23 2.14501 -0.00011 0.00000 -0.00066 -0.00065 2.14436 A24 2.02426 0.00001 -0.00003 0.00012 0.00009 2.02435 D1 -0.01194 0.00041 0.00062 0.01584 0.01647 0.00453 D2 3.13938 -0.00002 0.00011 -0.00677 -0.00667 3.13271 D3 3.12316 0.00078 0.00095 0.02589 0.02685 -3.13318 D4 -0.00872 0.00035 0.00045 0.00328 0.00372 -0.00500 D5 3.11590 -0.00041 0.00133 -0.01402 -0.01268 3.10322 D6 1.09289 0.00000 0.00093 -0.00825 -0.00732 1.08557 D7 -1.03885 -0.00016 0.00122 -0.01123 -0.01001 -1.04886 D8 -1.11239 -0.00047 0.00008 -0.01009 -0.00999 -1.12239 D9 -3.13540 -0.00007 -0.00032 -0.00432 -0.00464 -3.14003 D10 1.01605 -0.00022 -0.00004 -0.00730 -0.00733 1.00871 D11 0.98168 0.00021 0.00174 -0.00237 -0.00064 0.98105 D12 -1.04132 0.00061 0.00134 0.00340 0.00472 -1.03660 D13 3.11012 0.00046 0.00163 0.00042 0.00202 3.11215 D14 -0.00549 -0.00021 0.00028 -0.04095 -0.04069 -0.04618 D15 3.12672 0.00021 0.00077 -0.01912 -0.01839 3.10833 D16 -2.06080 -0.00044 0.00248 -0.05087 -0.04837 -2.10917 D17 1.07141 -0.00002 0.00297 -0.02903 -0.02606 1.04535 D18 2.12593 -0.00059 0.00048 -0.05279 -0.05228 2.07364 D19 -1.02505 -0.00017 0.00096 -0.03096 -0.02998 -1.05503 D20 -0.00205 0.00007 0.00011 0.00002 0.00012 -0.00193 D21 3.13760 0.00009 0.00021 0.00102 0.00122 3.13882 D22 2.13680 -0.00006 -0.00008 -0.00050 -0.00057 2.13623 D23 -1.00673 -0.00004 0.00002 0.00050 0.00052 -1.00621 D24 -2.13609 -0.00003 0.00005 -0.00082 -0.00078 -2.13687 D25 1.00356 -0.00001 0.00015 0.00018 0.00032 1.00388 D26 3.13972 0.00006 0.00010 0.00189 0.00198 -3.14148 D27 -0.00092 0.00002 0.00005 0.00065 0.00070 -0.00022 D28 0.00016 0.00004 -0.00001 0.00085 0.00084 0.00100 D29 -3.14049 -0.00001 -0.00006 -0.00039 -0.00044 -3.14093 Item Value Threshold Converged? Maximum Force 0.002864 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.073504 0.001800 NO RMS Displacement 0.023968 0.001200 NO Predicted change in Energy=-1.019020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234436 2.615493 -0.861525 2 1 0 1.748954 2.228983 -1.722168 3 1 0 1.214914 3.683905 -0.758385 4 6 0 0.659967 0.314144 -0.055108 5 1 0 1.155012 -0.010993 -0.962613 6 1 0 -0.366135 -0.042037 -0.089190 7 6 0 1.365978 -0.301823 1.169940 8 1 0 0.886600 0.061118 2.076563 9 1 0 2.390722 0.058690 1.200149 10 6 0 0.663514 1.821694 0.019538 11 1 0 0.163761 2.245919 0.874325 12 6 0 1.382731 -1.815087 1.213186 13 6 0 0.862009 -2.636112 0.325758 14 1 0 0.927366 -3.700481 0.448491 15 1 0 0.351977 -2.294900 -0.553983 16 1 0 1.881713 -2.228512 2.073364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074628 0.000000 3 H 1.073556 1.825069 0.000000 4 C 2.505301 2.762534 3.486812 0.000000 5 H 2.629631 2.438685 3.701023 1.083674 0.000000 6 H 3.196999 3.506816 4.102461 1.086698 1.754343 7 C 3.557371 3.862117 4.430270 1.542274 2.162608 8 H 3.908733 4.457988 4.611866 2.158566 3.051858 9 H 3.482060 3.696211 4.284923 2.153239 2.491861 10 C 1.316185 2.092273 2.092137 1.509401 2.136571 11 H 2.072705 3.042187 2.416292 2.200414 3.074179 12 C 4.894534 5.010482 5.844157 2.581585 2.835615 13 C 5.397009 5.352553 6.422034 2.981591 2.938877 14 H 6.457706 6.367520 7.487883 4.054914 3.956685 15 H 4.998528 4.876651 6.044217 2.674106 2.455214 16 H 5.700608 5.856018 6.589393 3.533858 3.829182 6 7 8 9 10 6 H 0.000000 7 C 2.157108 0.000000 8 H 2.504092 1.087885 0.000000 9 H 3.045127 1.086730 1.740830 0.000000 10 C 2.132016 2.515195 2.716754 2.735922 0.000000 11 H 2.538483 2.832614 2.596388 3.138389 1.077210 12 C 2.810413 1.513975 2.124079 2.127735 3.894643 13 C 2.899956 2.532890 3.215738 3.219235 4.472718 14 H 3.917456 3.501963 4.099013 4.103385 5.545091 15 H 2.409794 2.823556 3.571613 3.573912 4.168013 16 H 3.809217 2.189586 2.496530 2.500577 4.701742 11 12 13 14 15 11 H 0.000000 12 C 4.253526 0.000000 13 C 4.962127 1.316344 0.000000 14 H 6.010333 2.084905 1.073414 0.000000 15 H 4.763878 2.101324 1.072615 1.819803 0.000000 16 H 4.940606 1.076944 2.063991 2.391168 3.040962 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 -2.828219 -0.283348 -0.369401 2 1 0 -2.685119 -1.027623 -1.131243 3 1 0 -3.825668 0.097422 -0.257001 4 6 0 -0.407300 -0.340702 0.272777 5 1 0 -0.336640 -1.116845 -0.480190 6 1 0 -0.098706 -0.768786 1.222738 7 6 0 0.542026 0.819944 -0.088183 8 1 0 0.435190 1.610181 0.651820 9 1 0 0.228162 1.245264 -1.037696 10 6 0 -1.833759 0.140674 0.381329 11 1 0 -2.014358 0.894196 1.129640 12 6 0 2.007311 0.450991 -0.182701 13 6 0 2.536032 -0.738751 0.011542 14 1 0 3.593637 -0.898004 -0.079706 15 1 0 1.951317 -1.600759 0.267577 16 1 0 2.655644 1.272110 -0.438114 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6135491 1.5373126 1.4422112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2363406137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008026 0.000056 -0.000988 Ang= -0.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690930029 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507013 -0.000021510 0.000414605 2 1 -0.000257761 0.000078773 -0.000141811 3 1 -0.000069230 -0.000154972 -0.000020910 4 6 -0.000739286 -0.000327058 -0.000144764 5 1 -0.000040630 0.000002944 -0.000191714 6 1 0.000354869 -0.000004536 0.000201754 7 6 0.000523733 -0.000623225 0.000812049 8 1 -0.000059986 0.000058314 -0.000091850 9 1 -0.000061018 0.000102448 -0.000181537 10 6 0.000346624 0.000477678 -0.000067370 11 1 -0.000362330 -0.000128154 -0.000344250 12 6 -0.000076390 0.000384726 -0.000059679 13 6 -0.000061134 -0.000058877 -0.000048381 14 1 -0.000005018 -0.000023556 -0.000062653 15 1 0.000013442 0.000091735 -0.000028785 16 1 -0.000012897 0.000145269 -0.000044704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812049 RMS 0.000275338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000600470 RMS 0.000167919 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= -1.16D-04 DEPred=-1.02D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 7.0825D-01 3.1095D-01 Trust test= 1.14D+00 RLast= 1.04D-01 DXMaxT set to 4.21D-01 ITU= 1 1 0 Eigenvalues --- 0.00309 0.00390 0.00581 0.01675 0.01793 Eigenvalues --- 0.03106 0.03193 0.03193 0.03365 0.03787 Eigenvalues --- 0.04354 0.05389 0.05399 0.08880 0.09654 Eigenvalues --- 0.12593 0.13149 0.15785 0.16000 0.16000 Eigenvalues --- 0.16000 0.16050 0.16229 0.21025 0.21985 Eigenvalues --- 0.22642 0.24489 0.29330 0.31120 0.32166 Eigenvalues --- 0.35119 0.35188 0.35205 0.35867 0.36388 Eigenvalues --- 0.36667 0.36803 0.36889 0.36913 0.37265 Eigenvalues --- 0.62808 0.64494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.72377571D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16948 -0.16948 Iteration 1 RMS(Cart)= 0.01904618 RMS(Int)= 0.00016520 Iteration 2 RMS(Cart)= 0.00023180 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00004 -0.00003 0.00000 -0.00003 2.03072 R2 2.02873 -0.00015 0.00002 -0.00048 -0.00046 2.02827 R3 2.48723 -0.00015 0.00050 -0.00016 0.00034 2.48757 R4 2.04785 0.00014 -0.00067 0.00009 -0.00058 2.04727 R5 2.05356 -0.00034 -0.00012 -0.00118 -0.00130 2.05226 R6 2.91448 0.00032 0.00166 0.00226 0.00392 2.91839 R7 2.85236 0.00024 0.00054 0.00080 0.00134 2.85369 R8 2.05580 -0.00003 -0.00005 -0.00005 -0.00010 2.05570 R9 2.05362 -0.00003 -0.00002 -0.00011 -0.00013 2.05349 R10 2.86100 -0.00055 0.00009 -0.00207 -0.00199 2.85901 R11 2.03563 -0.00016 -0.00042 -0.00060 -0.00102 2.03461 R12 2.48753 0.00011 -0.00001 0.00019 0.00018 2.48771 R13 2.03513 -0.00010 0.00006 -0.00029 -0.00023 2.03490 R14 2.02846 0.00002 0.00000 0.00005 0.00006 2.02852 R15 2.02695 0.00005 0.00004 0.00016 0.00020 2.02715 A1 2.03040 -0.00002 -0.00002 0.00009 0.00006 2.03046 A2 2.12572 0.00010 -0.00097 -0.00014 -0.00112 2.12460 A3 2.12706 -0.00008 0.00099 0.00008 0.00106 2.12812 A4 1.88257 0.00001 0.00075 0.00107 0.00182 1.88438 A5 1.91371 0.00001 -0.00078 -0.00047 -0.00126 1.91246 A6 1.91772 -0.00006 -0.00091 -0.00036 -0.00128 1.91644 A7 1.90313 -0.00007 0.00000 -0.00049 -0.00049 1.90265 A8 1.90830 0.00012 0.00155 0.00276 0.00432 1.91262 A9 1.93750 -0.00001 -0.00055 -0.00240 -0.00296 1.93454 A10 1.90393 0.00009 -0.00093 -0.00033 -0.00126 1.90267 A11 1.89784 0.00001 -0.00063 -0.00173 -0.00236 1.89548 A12 2.01192 -0.00060 0.00147 -0.00295 -0.00148 2.01044 A13 1.85634 -0.00001 -0.00004 0.00136 0.00130 1.85764 A14 1.89076 0.00026 0.00010 0.00210 0.00220 1.89296 A15 1.89690 0.00029 -0.00007 0.00191 0.00184 1.89874 A16 2.17764 0.00019 -0.00031 -0.00042 -0.00074 2.17690 A17 2.08853 0.00000 0.00047 0.00084 0.00130 2.08984 A18 2.01694 -0.00018 -0.00016 -0.00038 -0.00056 2.01638 A19 2.21403 -0.00028 -0.00053 -0.00177 -0.00230 2.21174 A20 1.99506 0.00002 0.00059 0.00014 0.00073 1.99579 A21 2.07409 0.00026 -0.00006 0.00163 0.00157 2.07566 A22 2.11448 0.00014 0.00010 0.00103 0.00113 2.11561 A23 2.14436 -0.00015 -0.00011 -0.00116 -0.00127 2.14308 A24 2.02435 0.00001 0.00001 0.00013 0.00015 2.02450 D1 0.00453 0.00021 0.00279 0.00732 0.01011 0.01464 D2 3.13271 0.00030 -0.00113 0.01192 0.01079 -3.13968 D3 -3.13318 -0.00010 0.00455 -0.00360 0.00095 -3.13222 D4 -0.00500 -0.00001 0.00063 0.00101 0.00163 -0.00336 D5 3.10322 0.00001 -0.00215 0.00134 -0.00080 3.10242 D6 1.08557 -0.00003 -0.00124 0.00085 -0.00039 1.08519 D7 -1.04886 0.00000 -0.00170 0.00176 0.00006 -1.04880 D8 -1.12239 -0.00001 -0.00169 0.00208 0.00038 -1.12201 D9 -3.14003 -0.00005 -0.00079 0.00159 0.00080 -3.13924 D10 1.00871 -0.00002 -0.00124 0.00249 0.00125 1.00996 D11 0.98105 0.00008 -0.00011 0.00368 0.00357 0.98462 D12 -1.03660 0.00004 0.00080 0.00319 0.00399 -1.03261 D13 3.11215 0.00007 0.00034 0.00410 0.00444 3.11658 D14 -0.04618 -0.00009 -0.00690 -0.03143 -0.03832 -0.08451 D15 3.10833 -0.00017 -0.00312 -0.03587 -0.03899 3.06934 D16 -2.10917 -0.00014 -0.00820 -0.03417 -0.04237 -2.15153 D17 1.04535 -0.00022 -0.00442 -0.03862 -0.04304 1.00231 D18 2.07364 -0.00012 -0.00886 -0.03384 -0.04270 2.03095 D19 -1.05503 -0.00020 -0.00508 -0.03829 -0.04336 -1.09839 D20 -0.00193 -0.00001 0.00002 0.00254 0.00256 0.00064 D21 3.13882 -0.00003 0.00021 0.00097 0.00118 3.14000 D22 2.13623 -0.00010 -0.00010 0.00169 0.00159 2.13781 D23 -1.00621 -0.00012 0.00009 0.00012 0.00020 -1.00601 D24 -2.13687 0.00018 -0.00013 0.00539 0.00526 -2.13160 D25 1.00388 0.00015 0.00005 0.00382 0.00388 1.00776 D26 -3.14148 -0.00004 0.00034 -0.00161 -0.00127 3.14043 D27 -0.00022 0.00001 0.00012 0.00001 0.00012 -0.00010 D28 0.00100 -0.00001 0.00014 0.00002 0.00017 0.00116 D29 -3.14093 0.00003 -0.00008 0.00164 0.00156 -3.13937 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.070144 0.001800 NO RMS Displacement 0.019056 0.001200 NO Predicted change in Energy=-2.664696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250492 2.609394 -0.849709 2 1 0 1.781034 2.217839 -1.698239 3 1 0 1.232982 3.677990 -0.750715 4 6 0 0.644792 0.311612 -0.055085 5 1 0 1.131828 -0.014637 -0.966151 6 1 0 -0.379809 -0.047806 -0.075747 7 6 0 1.367700 -0.299089 1.165347 8 1 0 0.896589 0.065751 2.075470 9 1 0 2.390873 0.066570 1.180921 10 6 0 0.650754 1.820019 0.016330 11 1 0 0.126643 2.246971 0.854328 12 6 0 1.389856 -1.811179 1.210414 13 6 0 0.863394 -2.632825 0.326812 14 1 0 0.932489 -3.697317 0.446664 15 1 0 0.345476 -2.290829 -0.548135 16 1 0 1.898426 -2.222463 2.065837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074613 0.000000 3 H 1.073314 1.824884 0.000000 4 C 2.505614 2.761286 3.487459 0.000000 5 H 2.629292 2.437493 3.700289 1.083367 0.000000 6 H 3.212103 3.526311 4.115608 1.086009 1.754698 7 C 3.540263 3.834827 4.416627 1.544347 2.163292 8 H 3.892562 4.433351 4.598777 2.159424 3.051763 9 H 3.448171 3.645466 4.256088 2.153266 2.490322 10 C 1.316367 2.091779 2.092702 1.510109 2.136039 11 H 2.073193 3.041949 2.418256 2.200255 3.072362 12 C 4.879036 4.984603 5.831090 2.581249 2.834004 13 C 5.386549 5.335901 6.412803 2.977137 2.932357 14 H 6.446419 6.348993 7.477912 4.050436 3.949420 15 H 4.992213 4.869461 6.037839 2.665593 2.444205 16 H 5.680411 5.822227 6.571995 3.534324 3.828200 6 7 8 9 10 6 H 0.000000 7 C 2.158065 0.000000 8 H 2.503961 1.087831 0.000000 9 H 3.044499 1.086661 1.741581 0.000000 10 C 2.135253 2.514930 2.716238 2.731094 0.000000 11 H 2.527357 2.849452 2.615669 3.160309 1.076671 12 C 2.809877 1.512924 2.124735 2.128109 3.893290 13 C 2.896538 2.530571 3.215776 3.217052 4.468718 14 H 3.913307 3.500553 4.100607 4.102787 5.541260 15 H 2.404234 2.819218 3.569383 3.567998 4.160635 16 H 3.808658 2.189045 2.497938 2.503048 4.700939 11 12 13 14 15 11 H 0.000000 12 C 4.265101 0.000000 13 C 4.963213 1.316440 0.000000 14 H 6.012499 2.085669 1.073444 0.000000 15 H 4.754620 2.100783 1.072723 1.820005 0.000000 16 H 4.958106 1.076823 2.064920 2.393731 3.041246 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 -2.818200 -0.269615 -0.386421 2 1 0 -2.665005 -0.990078 -1.168890 3 1 0 -3.817582 0.105094 -0.273141 4 6 0 -0.404897 -0.349968 0.282618 5 1 0 -0.332775 -1.123056 -0.472906 6 1 0 -0.089178 -0.776886 1.229971 7 6 0 0.536795 0.818686 -0.081347 8 1 0 0.427714 1.606198 0.661151 9 1 0 0.213638 1.242213 -1.028462 10 6 0 -1.833831 0.125845 0.392970 11 1 0 -2.023796 0.848228 1.168404 12 6 0 2.002209 0.456815 -0.184062 13 6 0 2.534261 -0.732705 0.002963 14 1 0 3.591564 -0.890727 -0.094094 15 1 0 1.951197 -1.596394 0.257544 16 1 0 2.646196 1.281057 -0.439901 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5542492 1.5411987 1.4489032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3251988270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006227 0.000118 -0.000646 Ang= -0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690960878 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244865 -0.000446234 0.000125979 2 1 0.000130340 0.000107789 0.000024138 3 1 0.000009462 -0.000007648 0.000137121 4 6 0.000417682 0.000041245 0.000615188 5 1 -0.000013148 -0.000189304 -0.000340152 6 1 0.000015959 0.000198533 0.000047344 7 6 -0.000024463 0.000292059 -0.000037356 8 1 0.000063105 -0.000023937 -0.000018230 9 1 -0.000055225 0.000008563 -0.000005040 10 6 -0.000056448 0.000038319 -0.000488871 11 1 -0.000106523 0.000134792 0.000125936 12 6 -0.000131522 0.000004264 -0.000239179 13 6 0.000053810 -0.000119237 -0.000015609 14 1 -0.000000767 0.000023563 0.000001391 15 1 -0.000003113 -0.000064165 0.000066855 16 1 -0.000054284 0.000001398 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615188 RMS 0.000180258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000444379 RMS 0.000126675 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= -3.08D-05 DEPred=-2.66D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 7.0825D-01 3.1126D-01 Trust test= 1.16D+00 RLast= 1.04D-01 DXMaxT set to 4.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00311 0.00581 0.01676 0.01805 Eigenvalues --- 0.03181 0.03193 0.03208 0.03572 0.03805 Eigenvalues --- 0.04648 0.05389 0.05435 0.09083 0.09666 Eigenvalues --- 0.12809 0.13144 0.15992 0.16000 0.16000 Eigenvalues --- 0.16028 0.16137 0.16488 0.21914 0.22052 Eigenvalues --- 0.22865 0.24815 0.29785 0.31767 0.32267 Eigenvalues --- 0.35107 0.35190 0.35221 0.35911 0.36404 Eigenvalues --- 0.36799 0.36830 0.36884 0.36948 0.38234 Eigenvalues --- 0.62805 0.65691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.59737798D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15223 -0.10028 -0.05195 Iteration 1 RMS(Cart)= 0.01309702 RMS(Int)= 0.00007939 Iteration 2 RMS(Cart)= 0.00012168 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00001 -0.00001 0.00004 0.00003 2.03075 R2 2.02827 0.00000 -0.00006 -0.00001 -0.00008 2.02819 R3 2.48757 -0.00044 0.00021 -0.00067 -0.00046 2.48711 R4 2.04727 0.00034 -0.00029 0.00085 0.00055 2.04782 R5 2.05226 -0.00008 -0.00024 -0.00038 -0.00061 2.05165 R6 2.91839 -0.00031 0.00110 -0.00050 0.00060 2.91900 R7 2.85369 -0.00018 0.00037 -0.00050 -0.00013 2.85356 R8 2.05570 -0.00005 -0.00003 -0.00016 -0.00019 2.05551 R9 2.05349 -0.00005 -0.00003 -0.00017 -0.00020 2.05330 R10 2.85901 0.00015 -0.00028 0.00038 0.00010 2.85912 R11 2.03461 0.00020 -0.00028 0.00047 0.00018 2.03480 R12 2.48771 0.00004 0.00002 0.00009 0.00011 2.48782 R13 2.03490 -0.00003 -0.00002 -0.00008 -0.00010 2.03480 R14 2.02852 -0.00002 0.00001 -0.00006 -0.00005 2.02846 R15 2.02715 -0.00007 0.00004 -0.00019 -0.00015 2.02700 A1 2.03046 -0.00001 0.00000 -0.00001 -0.00001 2.03046 A2 2.12460 0.00024 -0.00047 0.00127 0.00079 2.12539 A3 2.12812 -0.00023 0.00046 -0.00124 -0.00078 2.12734 A4 1.88438 0.00000 0.00051 -0.00017 0.00034 1.88472 A5 1.91246 -0.00004 -0.00043 0.00066 0.00022 1.91268 A6 1.91644 0.00005 -0.00047 0.00146 0.00098 1.91742 A7 1.90265 0.00005 -0.00007 -0.00009 -0.00016 1.90248 A8 1.91262 -0.00023 0.00113 -0.00216 -0.00103 1.91159 A9 1.93454 0.00018 -0.00062 0.00027 -0.00035 1.93419 A10 1.90267 0.00007 -0.00048 0.00018 -0.00030 1.90237 A11 1.89548 0.00001 -0.00055 -0.00037 -0.00092 1.89456 A12 2.01044 -0.00013 0.00023 -0.00043 -0.00020 2.01024 A13 1.85764 -0.00003 0.00019 -0.00010 0.00008 1.85772 A14 1.89296 0.00002 0.00036 0.00021 0.00058 1.89353 A15 1.89874 0.00006 0.00026 0.00053 0.00079 1.89953 A16 2.17690 0.00011 -0.00021 0.00015 -0.00007 2.17683 A17 2.08984 -0.00012 0.00034 -0.00042 -0.00008 2.08976 A18 2.01638 0.00000 -0.00014 0.00023 0.00009 2.01647 A19 2.21174 0.00034 -0.00051 0.00138 0.00087 2.21261 A20 1.99579 -0.00016 0.00029 -0.00059 -0.00030 1.99548 A21 2.07566 -0.00018 0.00022 -0.00079 -0.00057 2.07509 A22 2.11561 -0.00003 0.00020 -0.00013 0.00007 2.11568 A23 2.14308 0.00006 -0.00023 0.00029 0.00007 2.14315 A24 2.02450 -0.00003 0.00003 -0.00016 -0.00014 2.02436 D1 0.01464 -0.00008 0.00239 -0.00044 0.00195 0.01659 D2 -3.13968 -0.00013 0.00130 -0.00470 -0.00340 3.14010 D3 -3.13222 0.00010 0.00154 0.00513 0.00667 -3.12555 D4 -0.00336 0.00004 0.00044 0.00088 0.00132 -0.00205 D5 3.10242 0.00005 -0.00078 -0.00075 -0.00153 3.10089 D6 1.08519 0.00005 -0.00044 -0.00052 -0.00096 1.08422 D7 -1.04880 0.00004 -0.00051 -0.00064 -0.00115 -1.04995 D8 -1.12201 0.00005 -0.00046 -0.00063 -0.00109 -1.12309 D9 -3.13924 0.00004 -0.00012 -0.00040 -0.00052 -3.13976 D10 1.00996 0.00004 -0.00019 -0.00051 -0.00070 1.00926 D11 0.98462 -0.00009 0.00051 -0.00319 -0.00268 0.98193 D12 -1.03261 -0.00010 0.00085 -0.00297 -0.00212 -1.03473 D13 3.11658 -0.00011 0.00078 -0.00308 -0.00230 3.11428 D14 -0.08451 -0.00017 -0.00795 -0.02110 -0.02905 -0.11355 D15 3.06934 -0.00012 -0.00689 -0.01700 -0.02389 3.04545 D16 -2.15153 -0.00005 -0.00896 -0.02047 -0.02943 -2.18096 D17 1.00231 0.00000 -0.00791 -0.01637 -0.02427 0.97804 D18 2.03095 -0.00007 -0.00922 -0.01913 -0.02834 2.00261 D19 -1.09839 -0.00002 -0.00816 -0.01503 -0.02318 -1.12158 D20 0.00064 -0.00001 0.00040 0.00127 0.00166 0.00230 D21 3.14000 0.00000 0.00024 0.00196 0.00220 -3.14099 D22 2.13781 0.00001 0.00021 0.00137 0.00158 2.13939 D23 -1.00601 0.00002 0.00006 0.00206 0.00212 -1.00389 D24 -2.13160 0.00001 0.00076 0.00164 0.00240 -2.12920 D25 1.00776 0.00002 0.00061 0.00233 0.00294 1.01070 D26 3.14043 0.00001 -0.00009 0.00041 0.00031 3.14075 D27 -0.00010 -0.00003 0.00006 -0.00064 -0.00058 -0.00069 D28 0.00116 0.00000 0.00007 -0.00032 -0.00025 0.00091 D29 -3.13937 -0.00004 0.00022 -0.00136 -0.00115 -3.14052 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.046471 0.001800 NO RMS Displacement 0.013112 0.001200 NO Predicted change in Energy=-7.726189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257852 2.607651 -0.841505 2 1 0 1.805625 2.216407 -1.679178 3 1 0 1.241762 3.676010 -0.740174 4 6 0 0.637542 0.310500 -0.057407 5 1 0 1.118457 -0.016738 -0.971711 6 1 0 -0.386400 -0.050207 -0.069536 7 6 0 1.370392 -0.296774 1.159205 8 1 0 0.906125 0.070479 2.071750 9 1 0 2.393066 0.070253 1.165260 10 6 0 0.640482 1.818928 0.012281 11 1 0 0.102178 2.246338 0.841124 12 6 0 1.393782 -1.808797 1.207632 13 6 0 0.862868 -2.633744 0.329701 14 1 0 0.933552 -3.697771 0.452469 15 1 0 0.338884 -2.295075 -0.542827 16 1 0 1.907352 -2.217460 2.061256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.073274 1.824859 0.000000 4 C 2.505294 2.761710 3.486819 0.000000 5 H 2.631312 2.441239 3.702053 1.083659 0.000000 6 H 3.219272 3.540263 4.121330 1.085686 1.754889 7 C 3.528625 3.816009 4.405360 1.544667 2.163953 8 H 3.879177 4.414020 4.584695 2.159411 3.052106 9 H 3.428442 3.611356 4.237648 2.152789 2.489747 10 C 1.316123 2.092028 2.092003 1.510040 2.136906 11 H 2.073010 3.042129 2.417253 2.200327 3.072573 12 C 4.870570 4.970468 5.822384 2.581403 2.834928 13 C 5.385162 5.333700 6.411021 2.978120 2.933892 14 H 6.444990 6.346805 7.475964 4.051399 3.951264 15 H 4.997042 4.878124 6.042184 2.667180 2.445914 16 H 5.668296 5.801756 6.559269 3.534365 3.829416 6 7 8 9 10 6 H 0.000000 7 C 2.157989 0.000000 8 H 2.504056 1.087730 0.000000 9 H 3.043791 1.086558 1.741470 0.000000 10 C 2.134209 2.514836 2.714601 2.731076 0.000000 11 H 2.518359 2.859539 2.625860 3.176253 1.076769 12 C 2.809421 1.512979 2.125132 2.128659 3.893162 13 C 2.897365 2.531223 3.217053 3.217339 4.469508 14 H 3.914012 3.501012 4.101528 4.103201 5.541988 15 H 2.406132 2.820306 3.571221 3.568193 4.162226 16 H 3.807698 2.188849 2.497445 2.504468 4.700605 11 12 13 14 15 11 H 0.000000 12 C 4.271615 0.000000 13 C 4.965421 1.316500 0.000000 14 H 6.014539 2.085739 1.073416 0.000000 15 H 4.753502 2.100805 1.072642 1.819836 0.000000 16 H 4.967180 1.076770 2.064588 2.393283 3.040948 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 -2.813488 -0.258716 -0.395490 2 1 0 -2.656011 -0.954713 -1.198990 3 1 0 -3.812458 0.116004 -0.279041 4 6 0 -0.404215 -0.357757 0.284284 5 1 0 -0.330944 -1.127294 -0.475165 6 1 0 -0.084763 -0.787365 1.228795 7 6 0 0.532109 0.816630 -0.076421 8 1 0 0.420290 1.600561 0.669304 9 1 0 0.204879 1.242009 -1.021186 10 6 0 -1.834330 0.112555 0.401747 11 1 0 -2.028775 0.813218 1.195909 12 6 0 1.998889 0.461160 -0.182740 13 6 0 2.536923 -0.726889 -0.003209 14 1 0 3.594849 -0.879261 -0.102182 15 1 0 1.958514 -1.594697 0.247618 16 1 0 2.639094 1.289649 -0.434088 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5451005 1.5418244 1.4517397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3544278117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005733 0.000052 -0.000572 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690968892 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084288 -0.000172301 0.000126531 2 1 -0.000015912 0.000061986 -0.000028333 3 1 -0.000105938 0.000059740 -0.000024782 4 6 0.000309595 -0.000003444 0.000460603 5 1 -0.000048350 -0.000079328 -0.000127212 6 1 -0.000113929 -0.000020609 -0.000047878 7 6 -0.000176354 0.000383259 -0.000311331 8 1 0.000052102 -0.000065975 0.000046183 9 1 0.000018648 -0.000056050 0.000052889 10 6 0.000164402 -0.000160928 -0.000114037 11 1 -0.000101455 0.000085804 0.000036972 12 6 -0.000126601 -0.000050732 -0.000152388 13 6 0.000015341 0.000034449 0.000045784 14 1 0.000027258 0.000010432 0.000017873 15 1 -0.000002312 -0.000022122 -0.000011955 16 1 0.000019218 -0.000004180 0.000031081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460603 RMS 0.000132719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000394000 RMS 0.000075961 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= -8.01D-06 DEPred=-7.73D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 7.0825D-01 1.9751D-01 Trust test= 1.04D+00 RLast= 6.58D-02 DXMaxT set to 4.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00200 0.00313 0.00581 0.01676 0.01876 Eigenvalues --- 0.03190 0.03193 0.03233 0.03796 0.03959 Eigenvalues --- 0.04588 0.05426 0.05429 0.08954 0.09929 Eigenvalues --- 0.12763 0.13141 0.15838 0.16000 0.16000 Eigenvalues --- 0.16033 0.16138 0.16181 0.20720 0.22003 Eigenvalues --- 0.23055 0.24812 0.30012 0.31962 0.32665 Eigenvalues --- 0.35183 0.35192 0.35433 0.35761 0.36443 Eigenvalues --- 0.36804 0.36832 0.36934 0.36956 0.37653 Eigenvalues --- 0.62881 0.64884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.96258808D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14874 -0.08930 -0.15082 0.09139 Iteration 1 RMS(Cart)= 0.00287607 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00001 0.00002 -0.00007 -0.00005 2.03070 R2 2.02819 0.00006 -0.00005 0.00024 0.00019 2.02839 R3 2.48711 -0.00010 -0.00032 0.00021 -0.00011 2.48700 R4 2.04782 0.00011 0.00041 -0.00010 0.00031 2.04812 R5 2.05165 0.00011 -0.00010 0.00041 0.00031 2.05196 R6 2.91900 -0.00039 -0.00057 -0.00069 -0.00126 2.91774 R7 2.85356 -0.00013 -0.00023 -0.00012 -0.00035 2.85322 R8 2.05551 -0.00001 -0.00001 -0.00006 -0.00006 2.05545 R9 2.05330 0.00000 -0.00002 -0.00001 -0.00003 2.05327 R10 2.85912 0.00003 -0.00015 0.00037 0.00022 2.85934 R11 2.03480 0.00011 0.00019 0.00011 0.00030 2.03510 R12 2.48782 -0.00006 0.00003 -0.00014 -0.00011 2.48771 R13 2.03480 0.00004 -0.00006 0.00018 0.00012 2.03492 R14 2.02846 -0.00001 -0.00001 -0.00002 -0.00003 2.02843 R15 2.02700 0.00000 -0.00003 0.00002 -0.00001 2.02699 A1 2.03046 -0.00002 0.00001 -0.00019 -0.00018 2.03028 A2 2.12539 0.00011 0.00057 0.00018 0.00075 2.12614 A3 2.12734 -0.00009 -0.00059 0.00001 -0.00058 2.12676 A4 1.88472 -0.00004 -0.00024 -0.00060 -0.00085 1.88387 A5 1.91268 0.00001 0.00038 -0.00011 0.00027 1.91295 A6 1.91742 0.00002 0.00056 -0.00024 0.00033 1.91775 A7 1.90248 0.00003 -0.00005 0.00019 0.00014 1.90262 A8 1.91159 -0.00005 -0.00073 0.00008 -0.00066 1.91094 A9 1.93419 0.00004 0.00007 0.00065 0.00072 1.93491 A10 1.90237 0.00011 0.00038 0.00034 0.00072 1.90309 A11 1.89456 0.00009 0.00006 0.00065 0.00071 1.89527 A12 2.01024 -0.00013 -0.00091 0.00058 -0.00033 2.00991 A13 1.85772 -0.00004 0.00011 -0.00026 -0.00015 1.85757 A14 1.89353 -0.00002 0.00016 -0.00069 -0.00053 1.89301 A15 1.89953 -0.00001 0.00026 -0.00068 -0.00042 1.89911 A16 2.17683 0.00012 0.00011 0.00064 0.00076 2.17760 A17 2.08976 -0.00010 -0.00019 -0.00043 -0.00061 2.08914 A18 2.01647 -0.00001 0.00007 -0.00020 -0.00012 2.01635 A19 2.21261 0.00012 0.00028 0.00043 0.00071 2.21331 A20 1.99548 -0.00007 -0.00032 0.00001 -0.00031 1.99517 A21 2.07509 -0.00005 0.00004 -0.00044 -0.00039 2.07470 A22 2.11568 -0.00006 0.00003 -0.00044 -0.00042 2.11526 A23 2.14315 0.00005 -0.00001 0.00042 0.00041 2.14356 A24 2.02436 0.00000 -0.00002 0.00002 0.00000 2.02437 D1 0.01659 0.00000 -0.00061 0.00025 -0.00037 0.01623 D2 3.14010 0.00006 0.00074 0.00092 0.00166 -3.14143 D3 -3.12555 -0.00012 -0.00141 -0.00162 -0.00303 -3.12858 D4 -0.00205 -0.00006 -0.00005 -0.00095 -0.00100 -0.00305 D5 3.10089 0.00006 0.00088 -0.00090 -0.00002 3.10086 D6 1.08422 0.00000 0.00050 -0.00112 -0.00062 1.08360 D7 -1.04995 0.00002 0.00075 -0.00114 -0.00039 -1.05034 D8 -1.12309 0.00003 0.00077 -0.00158 -0.00081 -1.12390 D9 -3.13976 -0.00003 0.00039 -0.00180 -0.00141 -3.14116 D10 1.00926 -0.00001 0.00064 -0.00182 -0.00118 1.00808 D11 0.98193 0.00001 -0.00013 -0.00095 -0.00108 0.98085 D12 -1.03473 -0.00006 -0.00051 -0.00117 -0.00168 -1.03641 D13 3.11428 -0.00003 -0.00026 -0.00119 -0.00145 3.11283 D14 -0.11355 -0.00003 -0.00288 -0.00309 -0.00597 -0.11952 D15 3.04545 -0.00008 -0.00419 -0.00373 -0.00792 3.03753 D16 -2.18096 0.00004 -0.00248 -0.00226 -0.00474 -2.18570 D17 0.97804 -0.00001 -0.00379 -0.00290 -0.00669 0.97135 D18 2.00261 0.00002 -0.00197 -0.00296 -0.00494 1.99767 D19 -1.12158 -0.00004 -0.00329 -0.00360 -0.00689 -1.12846 D20 0.00230 0.00000 0.00039 0.00064 0.00103 0.00332 D21 -3.14099 0.00000 0.00029 0.00041 0.00070 -3.14029 D22 2.13939 0.00004 0.00038 0.00095 0.00133 2.14072 D23 -1.00389 0.00003 0.00028 0.00072 0.00100 -1.00289 D24 -2.12920 -0.00002 0.00074 -0.00009 0.00065 -2.12855 D25 1.01070 -0.00003 0.00064 -0.00032 0.00032 1.01102 D26 3.14075 -0.00002 -0.00021 -0.00030 -0.00051 3.14023 D27 -0.00069 0.00000 -0.00014 -0.00004 -0.00019 -0.00087 D28 0.00091 -0.00001 -0.00010 -0.00007 -0.00017 0.00074 D29 -3.14052 0.00001 -0.00004 0.00019 0.00015 -3.14036 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.011263 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-1.393780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259462 2.607953 -0.839757 2 1 0 1.811262 2.217985 -1.675345 3 1 0 1.239370 3.676447 -0.739500 4 6 0 0.637632 0.310384 -0.057193 5 1 0 1.116849 -0.017418 -0.972378 6 1 0 -0.386457 -0.050435 -0.068144 7 6 0 1.371754 -0.296402 1.158049 8 1 0 0.909617 0.071101 2.071535 9 1 0 2.394922 0.069220 1.162628 10 6 0 0.639574 1.818672 0.011593 11 1 0 0.096218 2.246309 0.837225 12 6 0 1.393769 -1.808546 1.207012 13 6 0 0.861814 -2.634002 0.330277 14 1 0 0.932610 -3.697878 0.454161 15 1 0 0.337216 -2.296299 -0.542251 16 1 0 1.907907 -2.217093 2.060429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074601 0.000000 3 H 1.073375 1.824823 0.000000 4 C 2.505574 2.763109 3.486834 0.000000 5 H 2.632584 2.444054 3.703226 1.083821 0.000000 6 H 3.220476 3.543839 4.121126 1.085850 1.754611 7 C 3.526913 3.813586 4.404741 1.544000 2.163684 8 H 3.877322 4.411483 4.583576 2.159331 3.052243 9 H 3.426949 3.607207 4.238570 2.152717 2.489825 10 C 1.316063 2.092382 2.091703 1.509857 2.137105 11 H 2.072726 3.042234 2.416227 2.200209 3.072590 12 C 4.869575 4.969430 5.822190 2.580662 2.834531 13 C 5.385648 5.335331 6.411610 2.978221 2.934019 14 H 6.445507 6.348564 7.476603 4.051500 3.951550 15 H 4.999074 4.882159 6.043715 2.668394 2.446659 16 H 5.666800 5.799592 6.558991 3.533562 3.829134 6 7 8 9 10 6 H 0.000000 7 C 2.157627 0.000000 8 H 2.504556 1.087697 0.000000 9 H 3.043877 1.086543 1.741335 0.000000 10 C 2.133696 2.514754 2.714827 2.732529 0.000000 11 H 2.515492 2.862743 2.629955 3.182710 1.076930 12 C 2.808234 1.513097 2.124824 2.128446 3.892884 13 C 2.896850 2.531723 3.217429 3.217241 4.469593 14 H 3.913640 3.501192 4.101418 4.102598 5.542026 15 H 2.406738 2.821503 3.572689 3.568816 4.163070 16 H 3.806486 2.188791 2.496506 2.504088 4.700404 11 12 13 14 15 11 H 0.000000 12 C 4.273433 0.000000 13 C 4.965941 1.316442 0.000000 14 H 6.014952 2.085432 1.073401 0.000000 15 H 4.753559 2.100983 1.072638 1.819822 0.000000 16 H 4.969950 1.076833 2.064352 2.392493 3.040935 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 -2.813196 -0.256367 -0.396753 2 1 0 -2.656155 -0.946732 -1.205147 3 1 0 -3.812781 0.115560 -0.275775 4 6 0 -0.403888 -0.358465 0.283478 5 1 0 -0.330210 -1.127511 -0.476660 6 1 0 -0.083797 -0.789421 1.227347 7 6 0 0.531251 0.816401 -0.075882 8 1 0 0.419346 1.599971 0.670161 9 1 0 0.204766 1.242558 -1.020537 10 6 0 -1.834263 0.109962 0.402944 11 1 0 -2.030053 0.804061 1.202738 12 6 0 1.998354 0.461643 -0.181790 13 6 0 2.537537 -0.726090 -0.004050 14 1 0 3.595662 -0.876814 -0.103262 15 1 0 1.960312 -1.595160 0.245111 16 1 0 2.638145 1.290983 -0.431656 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5497649 1.5416976 1.4520107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3613280755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001222 -0.000004 -0.000090 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970484 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046169 -0.000013485 -0.000006616 2 1 0.000015944 -0.000003288 0.000003547 3 1 0.000014834 -0.000006120 0.000013786 4 6 0.000122252 -0.000028110 0.000096399 5 1 -0.000012495 -0.000012603 -0.000019663 6 1 -0.000017233 0.000001693 -0.000008515 7 6 -0.000083849 0.000092037 -0.000095198 8 1 0.000009390 -0.000003053 0.000030078 9 1 0.000014299 -0.000009366 0.000010069 10 6 -0.000023438 -0.000035559 -0.000010559 11 1 0.000009744 0.000012114 0.000007289 12 6 -0.000002549 -0.000018802 -0.000015082 13 6 0.000003425 0.000014231 -0.000010412 14 1 -0.000002408 -0.000009859 0.000003798 15 1 -0.000004820 0.000005465 -0.000007497 16 1 0.000003073 0.000014704 0.000008578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122252 RMS 0.000035000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123264 RMS 0.000020980 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= -1.59D-06 DEPred=-1.39D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 7.0825D-01 4.9736D-02 Trust test= 1.14D+00 RLast= 1.66D-02 DXMaxT set to 4.21D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00313 0.00579 0.01676 0.01899 Eigenvalues --- 0.03186 0.03193 0.03218 0.03806 0.04225 Eigenvalues --- 0.04546 0.05357 0.05444 0.08754 0.09653 Eigenvalues --- 0.12770 0.13141 0.15717 0.16000 0.16002 Eigenvalues --- 0.16062 0.16099 0.16248 0.20420 0.22184 Eigenvalues --- 0.23145 0.24943 0.28685 0.31573 0.32208 Eigenvalues --- 0.35153 0.35199 0.35261 0.35793 0.36446 Eigenvalues --- 0.36666 0.36817 0.36932 0.37015 0.37207 Eigenvalues --- 0.62863 0.64742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.65610588D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94378 0.10422 -0.06789 0.00009 0.01980 Iteration 1 RMS(Cart)= 0.00043892 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 0.00001 0.00001 0.00000 0.00001 2.03071 R2 2.02839 -0.00001 -0.00001 0.00001 0.00000 2.02839 R3 2.48700 -0.00003 -0.00008 0.00005 -0.00003 2.48697 R4 2.04812 0.00001 0.00010 -0.00005 0.00005 2.04817 R5 2.05196 0.00002 -0.00001 0.00008 0.00007 2.05203 R6 2.91774 -0.00012 -0.00017 -0.00032 -0.00049 2.91725 R7 2.85322 -0.00005 -0.00008 -0.00007 -0.00015 2.85307 R8 2.05545 0.00002 0.00000 0.00005 0.00005 2.05550 R9 2.05327 0.00001 0.00000 0.00003 0.00003 2.05330 R10 2.85934 -0.00001 0.00002 -0.00003 0.00000 2.85933 R11 2.03510 0.00001 0.00006 -0.00004 0.00002 2.03513 R12 2.48771 0.00000 0.00001 -0.00001 0.00000 2.48771 R13 2.03492 0.00000 -0.00001 0.00003 0.00002 2.03494 R14 2.02843 0.00001 0.00000 0.00003 0.00002 2.02846 R15 2.02699 0.00001 -0.00002 0.00004 0.00003 2.02702 A1 2.03028 0.00000 0.00001 -0.00001 0.00000 2.03028 A2 2.12614 0.00000 0.00013 -0.00008 0.00005 2.12619 A3 2.12676 0.00000 -0.00014 0.00009 -0.00005 2.12671 A4 1.88387 -0.00001 -0.00006 -0.00014 -0.00020 1.88368 A5 1.91295 0.00001 0.00011 0.00004 0.00015 1.91310 A6 1.91775 0.00001 0.00016 -0.00008 0.00008 1.91783 A7 1.90262 0.00000 -0.00001 0.00001 0.00000 1.90262 A8 1.91094 -0.00001 -0.00028 0.00011 -0.00017 1.91077 A9 1.93491 0.00000 0.00007 0.00006 0.00012 1.93503 A10 1.90309 0.00003 0.00008 0.00023 0.00031 1.90340 A11 1.89527 0.00003 0.00004 0.00017 0.00021 1.89548 A12 2.00991 -0.00006 -0.00013 -0.00014 -0.00028 2.00963 A13 1.85757 -0.00001 -0.00001 -0.00003 -0.00004 1.85754 A14 1.89301 0.00001 0.00000 -0.00003 -0.00003 1.89298 A15 1.89911 0.00001 0.00003 -0.00018 -0.00015 1.89896 A16 2.17760 -0.00002 0.00001 0.00000 0.00001 2.17761 A17 2.08914 0.00000 -0.00005 -0.00003 -0.00008 2.08906 A18 2.01635 0.00002 0.00004 0.00002 0.00007 2.01641 A19 2.21331 -0.00002 0.00011 -0.00016 -0.00005 2.21326 A20 1.99517 -0.00001 -0.00008 0.00001 -0.00007 1.99510 A21 2.07470 0.00003 -0.00003 0.00015 0.00012 2.07483 A22 2.11526 0.00000 -0.00001 -0.00002 -0.00002 2.11523 A23 2.14356 0.00000 0.00002 -0.00001 0.00001 2.14357 A24 2.02437 0.00000 -0.00001 0.00003 0.00001 2.02438 D1 0.01623 -0.00001 -0.00041 0.00023 -0.00018 0.01605 D2 -3.14143 -0.00002 -0.00034 -0.00014 -0.00048 3.14128 D3 -3.12858 0.00002 -0.00006 0.00054 0.00048 -3.12810 D4 -0.00305 0.00001 0.00001 0.00017 0.00018 -0.00287 D5 3.10086 0.00001 0.00019 0.00015 0.00035 3.10121 D6 1.08360 0.00000 0.00014 -0.00003 0.00011 1.08372 D7 -1.05034 0.00001 0.00016 0.00018 0.00035 -1.04999 D8 -1.12390 0.00001 0.00018 0.00001 0.00020 -1.12370 D9 -3.14116 -0.00001 0.00013 -0.00017 -0.00004 -3.14120 D10 1.00808 0.00001 0.00015 0.00004 0.00020 1.00828 D11 0.98085 0.00000 -0.00013 0.00019 0.00007 0.98092 D12 -1.03641 -0.00002 -0.00018 0.00001 -0.00017 -1.03658 D13 3.11283 0.00000 -0.00016 0.00022 0.00006 3.11290 D14 -0.11952 -0.00001 0.00051 -0.00045 0.00006 -0.11946 D15 3.03753 0.00000 0.00044 -0.00008 0.00036 3.03789 D16 -2.18570 0.00000 0.00065 -0.00030 0.00035 -2.18535 D17 0.97135 0.00001 0.00058 0.00006 0.00065 0.97200 D18 1.99767 0.00000 0.00080 -0.00041 0.00039 1.99806 D19 -1.12846 0.00001 0.00073 -0.00005 0.00068 -1.12778 D20 0.00332 0.00000 -0.00003 0.00028 0.00025 0.00357 D21 -3.14029 0.00000 0.00002 0.00022 0.00024 -3.14005 D22 2.14072 0.00001 -0.00002 0.00045 0.00043 2.14115 D23 -1.00289 0.00001 0.00003 0.00039 0.00042 -1.00247 D24 -2.12855 0.00000 -0.00001 0.00030 0.00029 -2.12826 D25 1.01102 0.00000 0.00004 0.00024 0.00028 1.01130 D26 3.14023 0.00000 0.00003 0.00005 0.00008 3.14031 D27 -0.00087 0.00000 -0.00003 0.00004 0.00001 -0.00087 D28 0.00074 0.00000 -0.00002 0.00011 0.00009 0.00083 D29 -3.14036 0.00000 -0.00009 0.00010 0.00001 -3.14035 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001113 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-8.957205D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0838 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0858 -DE/DX = 0.0 ! ! R6 R(4,7) 1.544 -DE/DX = -0.0001 ! ! R7 R(4,10) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0865 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5131 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0769 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,16) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3265 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8188 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8544 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.9381 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.6041 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.8791 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.0124 -DE/DX = 0.0 ! ! A8 A(6,4,10) 109.4886 -DE/DX = 0.0 ! ! A9 A(7,4,10) 110.862 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.0392 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.5909 -DE/DX = 0.0 ! ! A12 A(4,7,12) 115.1593 -DE/DX = -0.0001 ! ! A13 A(8,7,9) 106.4311 -DE/DX = 0.0 ! ! A14 A(8,7,12) 108.4614 -DE/DX = 0.0 ! ! A15 A(9,7,12) 108.8112 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.767 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.699 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5281 -DE/DX = 0.0 ! ! A19 A(7,12,13) 126.8134 -DE/DX = 0.0 ! ! A20 A(7,12,16) 114.3149 -DE/DX = 0.0 ! ! A21 A(13,12,16) 118.8716 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.1953 -DE/DX = 0.0 ! ! A23 A(12,13,15) 122.817 -DE/DX = 0.0 ! ! A24 A(14,13,15) 115.9877 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) 0.9297 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) 180.0095 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) -179.2544 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) -0.1746 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 177.6664 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 62.0858 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -60.18 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -64.3948 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -179.9754 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 57.7588 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 56.1985 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -59.382 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) 178.3522 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) -6.8481 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) 174.0377 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) -125.2315 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) 55.6543 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) 114.458 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) -64.6562 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) 0.1905 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) -179.9253 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 122.6543 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) -57.4615 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) -121.9569 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) 57.9272 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) 179.9221 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) -0.05 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.0426 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) -179.9295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259462 2.607953 -0.839757 2 1 0 1.811262 2.217985 -1.675345 3 1 0 1.239370 3.676447 -0.739500 4 6 0 0.637632 0.310384 -0.057193 5 1 0 1.116849 -0.017418 -0.972378 6 1 0 -0.386457 -0.050435 -0.068144 7 6 0 1.371754 -0.296402 1.158049 8 1 0 0.909617 0.071101 2.071535 9 1 0 2.394922 0.069220 1.162628 10 6 0 0.639574 1.818672 0.011593 11 1 0 0.096218 2.246309 0.837225 12 6 0 1.393769 -1.808546 1.207012 13 6 0 0.861814 -2.634002 0.330277 14 1 0 0.932610 -3.697878 0.454161 15 1 0 0.337216 -2.296299 -0.542251 16 1 0 1.907907 -2.217093 2.060429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074601 0.000000 3 H 1.073375 1.824823 0.000000 4 C 2.505574 2.763109 3.486834 0.000000 5 H 2.632584 2.444054 3.703226 1.083821 0.000000 6 H 3.220476 3.543839 4.121126 1.085850 1.754611 7 C 3.526913 3.813586 4.404741 1.544000 2.163684 8 H 3.877322 4.411483 4.583576 2.159331 3.052243 9 H 3.426949 3.607207 4.238570 2.152717 2.489825 10 C 1.316063 2.092382 2.091703 1.509857 2.137105 11 H 2.072726 3.042234 2.416227 2.200209 3.072590 12 C 4.869575 4.969430 5.822190 2.580662 2.834531 13 C 5.385648 5.335331 6.411610 2.978221 2.934019 14 H 6.445507 6.348564 7.476603 4.051500 3.951550 15 H 4.999074 4.882159 6.043715 2.668394 2.446659 16 H 5.666800 5.799592 6.558991 3.533562 3.829134 6 7 8 9 10 6 H 0.000000 7 C 2.157627 0.000000 8 H 2.504556 1.087697 0.000000 9 H 3.043877 1.086543 1.741335 0.000000 10 C 2.133696 2.514754 2.714827 2.732529 0.000000 11 H 2.515492 2.862743 2.629955 3.182710 1.076930 12 C 2.808234 1.513097 2.124824 2.128446 3.892884 13 C 2.896850 2.531723 3.217429 3.217241 4.469593 14 H 3.913640 3.501192 4.101418 4.102598 5.542026 15 H 2.406738 2.821503 3.572689 3.568816 4.163070 16 H 3.806486 2.188791 2.496506 2.504088 4.700404 11 12 13 14 15 11 H 0.000000 12 C 4.273433 0.000000 13 C 4.965941 1.316442 0.000000 14 H 6.014952 2.085432 1.073401 0.000000 15 H 4.753559 2.100983 1.072638 1.819822 0.000000 16 H 4.969950 1.076833 2.064352 2.392493 3.040935 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 -2.813196 -0.256367 -0.396753 2 1 0 -2.656155 -0.946732 -1.205147 3 1 0 -3.812781 0.115560 -0.275775 4 6 0 -0.403888 -0.358465 0.283478 5 1 0 -0.330210 -1.127511 -0.476660 6 1 0 -0.083797 -0.789421 1.227347 7 6 0 0.531251 0.816401 -0.075882 8 1 0 0.419346 1.599971 0.670161 9 1 0 0.204766 1.242558 -1.020537 10 6 0 -1.834263 0.109962 0.402944 11 1 0 -2.030053 0.804061 1.202738 12 6 0 1.998354 0.461643 -0.181790 13 6 0 2.537537 -0.726090 -0.004050 14 1 0 3.595662 -0.876814 -0.103262 15 1 0 1.960312 -1.595160 0.245111 16 1 0 2.638145 1.290983 -0.431656 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5497649 1.5416976 1.4520107 ********************************************************************** 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 -- -11.17386 -11.17284 -11.16971 -11.16689 -11.15760 Alpha occ. eigenvalues -- -11.15600 -1.10015 -1.05218 -0.97378 -0.87780 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65815 -0.64112 -0.60017 Alpha occ. eigenvalues -- -0.59725 -0.56298 -0.50646 -0.50328 -0.48490 Alpha occ. eigenvalues -- -0.46505 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19057 0.19466 0.27718 0.29557 0.30170 Alpha virt. eigenvalues -- 0.31641 0.33333 0.34893 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42071 0.51827 0.52918 Alpha virt. eigenvalues -- 0.60225 0.61151 0.87160 0.89735 0.92708 Alpha virt. eigenvalues -- 0.96651 0.97532 0.99315 1.03588 1.07125 Alpha virt. eigenvalues -- 1.07809 1.09908 1.11733 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17587 1.20390 1.29484 1.33211 1.33787 Alpha virt. eigenvalues -- 1.36375 1.39250 1.39776 1.40970 1.43592 Alpha virt. eigenvalues -- 1.44922 1.49746 1.62181 1.63095 1.67511 Alpha virt. eigenvalues -- 1.73420 1.76178 1.99737 2.08580 2.22873 Alpha virt. eigenvalues -- 2.62212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195998 0.399756 0.395942 -0.080864 0.001749 0.001046 2 H 0.399756 0.468379 -0.021591 -0.001941 0.002215 0.000060 3 H 0.395942 -0.021591 0.466387 0.002642 0.000056 -0.000061 4 C -0.080864 -0.001941 0.002642 5.442396 0.391853 0.385754 5 H 0.001749 0.002215 0.000056 0.391853 0.493002 -0.024275 6 H 0.001046 0.000060 -0.000061 0.385754 -0.024275 0.505879 7 C 0.000863 0.000070 -0.000070 0.243159 -0.042665 -0.049059 8 H 0.000221 0.000004 0.000000 -0.044990 0.003087 -0.001962 9 H 0.000937 0.000070 -0.000011 -0.043913 -0.002017 0.003376 10 C 0.545333 -0.054687 -0.051227 0.282000 -0.048444 -0.046776 11 H -0.041040 0.002308 -0.002104 -0.040226 0.002180 -0.000628 12 C -0.000027 -0.000002 0.000001 -0.065649 -0.000163 0.000404 13 C 0.000000 0.000000 0.000000 -0.004989 0.000926 0.000792 14 H 0.000000 0.000000 0.000000 0.000052 -0.000016 -0.000017 15 H -0.000001 0.000000 0.000000 0.000925 0.000385 0.000508 16 H 0.000000 0.000000 0.000000 0.002250 -0.000008 -0.000012 7 8 9 10 11 12 1 C 0.000863 0.000221 0.000937 0.545333 -0.041040 -0.000027 2 H 0.000070 0.000004 0.000070 -0.054687 0.002308 -0.000002 3 H -0.000070 0.000000 -0.000011 -0.051227 -0.002104 0.000001 4 C 0.243159 -0.044990 -0.043913 0.282000 -0.040226 -0.065649 5 H -0.042665 0.003087 -0.002017 -0.048444 0.002180 -0.000163 6 H -0.049059 -0.001962 0.003376 -0.046776 -0.000628 0.000404 7 C 5.454739 0.384041 0.381410 -0.087211 -0.000211 0.270197 8 H 0.384041 0.515716 -0.027951 -0.000280 0.001521 -0.048996 9 H 0.381410 -0.027951 0.503655 0.000279 0.000202 -0.046834 10 C -0.087211 -0.000280 0.000279 5.262769 0.398009 0.003907 11 H -0.000211 0.001521 0.000202 0.398009 0.459692 -0.000039 12 C 0.270197 -0.048996 -0.046834 0.003907 -0.000039 5.243224 13 C -0.070851 0.001085 0.000892 -0.000019 0.000000 0.546089 14 H 0.002538 -0.000052 -0.000050 0.000000 0.000000 -0.051180 15 H -0.002889 0.000055 0.000057 0.000034 0.000000 -0.051095 16 H -0.041545 -0.000778 -0.000705 -0.000037 0.000000 0.403690 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.004989 0.000052 0.000925 0.002250 5 H 0.000926 -0.000016 0.000385 -0.000008 6 H 0.000792 -0.000017 0.000508 -0.000012 7 C -0.070851 0.002538 -0.002889 -0.041545 8 H 0.001085 -0.000052 0.000055 -0.000778 9 H 0.000892 -0.000050 0.000057 -0.000705 10 C -0.000019 0.000000 0.000034 -0.000037 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.546089 -0.051180 -0.051095 0.403690 13 C 5.208898 0.397243 0.398955 -0.044324 14 H 0.397243 0.465277 -0.022205 -0.002687 15 H 0.398955 -0.022205 0.464375 0.002227 16 H -0.044324 -0.002687 0.002227 0.461665 Mulliken charges: 1 1 C -0.419912 2 H 0.205362 3 H 0.210036 4 C -0.468459 5 H 0.222136 6 H 0.224972 7 C -0.442514 8 H 0.219280 9 H 0.230603 10 C -0.203648 11 H 0.220337 12 C -0.203526 13 C -0.434696 14 H 0.211097 15 H 0.208669 16 H 0.220264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004514 4 C -0.021350 7 C 0.007368 10 C 0.016689 12 C 0.016738 13 C -0.014930 Electronic spatial extent (au): = 851.0898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0278 Y= 0.2903 Z= 0.0439 Tot= 0.2949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4124 YY= -38.1454 ZZ= -40.2008 XY= -0.2803 XZ= -0.0056 YZ= 0.8466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5071 YY= 0.7742 ZZ= -1.2812 XY= -0.2803 XZ= -0.0056 YZ= 0.8466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5927 YYY= 0.0908 ZZZ= 0.7335 XYY= 4.5152 XXY= 2.5057 XXZ= -3.7588 XZZ= -4.2774 YZZ= 0.6295 YYZ= -0.0365 XYZ= -5.0292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.1055 YYYY= -142.4054 ZZZZ= -81.5642 XXXY= -13.2891 XXXZ= 0.6130 YYYX= -0.3560 YYYZ= 1.4626 ZZZX= 1.0822 ZZZY= 1.8052 XXYY= -182.6470 XXZZ= -185.1322 YYZZ= -35.7184 XXYZ= 5.6792 YYXZ= 0.7667 ZZXY= 1.9135 N-N= 2.153613280755D+02 E-N=-9.688897528713D+02 KE= 2.312793200086D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\04-Feb-2014\0\\# op t rhf/3-21g geom=connectivity\\APP 1,5 HEXADIENE- OPTIMIZATION\\0,1\C, 1.2594624339,2.6079531969,-0.8397565927\H,1.8112623033,2.2179854826,-1 .6753452203\H,1.2393700402,3.6764471055,-0.7394997751\C,0.6376324658,0 .3103839688,-0.0571925154\H,1.1168493798,-0.0174175981,-0.9723784342\H ,-0.3864569498,-0.0504348164,-0.0681436563\C,1.3717535242,-0.296401777 2,1.1580492139\H,0.9096171626,0.0711014114,2.0715346495\H,2.3949223757 ,0.0692199065,1.1626280238\C,0.6395742193,1.8186722349,0.0115928661\H, 0.0962178392,2.246308856,0.8372252405\C,1.393768766,-1.8085457124,1.20 70120118\C,0.8618140531,-2.634002466,0.3302766748\H,0.9326096714,-3.69 78775485,0.4541606778\H,0.3372159242,-2.2962991059,-0.5422513484\H,1.9 079068612,-2.217093138,2.0604287742\\Version=EM64M-G09RevD.01\State=1- A\HF=-231.6909705\RMSD=2.484e-09\RMSF=3.500e-05\Dipole=0.0200252,0.021 3148,0.1122886\Quadrupole=-1.1794752,0.5160684,0.6634068,0.0115428,-0. 0543721,0.2795501\PG=C01 [X(C6H10)]\\@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 36.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 17:23:00 2014.