Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-5089.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5107. 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 9-Nov-2015 ****************************************** %chk=anti1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.82135 -0.61743 0.00216 H 2.6303 -1.51761 -0.55275 H 3.78013 -0.54688 0.47957 C 1.92962 0.34668 0.08853 H 2.15673 1.23444 0.65448 C 0.55818 0.30873 -0.53942 H 0.42584 1.17696 -1.1797 H 0.45163 -0.57515 -1.15719 C -0.55819 0.30884 0.53938 H -0.42585 1.1772 1.1795 H -0.45166 -0.57492 1.15731 C -1.92965 0.3467 -0.08855 H -2.15678 1.23437 -0.65463 C -2.82133 -0.61746 -0.00207 H -2.63018 -1.51761 0.55284 H -3.78007 -0.54708 -0.47959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3301 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8077 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.862 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6974 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7582 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5365 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.6183 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.3133 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3715 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6843 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7685 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9967 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7698 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.9965 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3725 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6846 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6168 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3124 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5367 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7568 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6986 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8078 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8624 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3296 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9612 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0297 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2122 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1437 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -124.4354 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.0222 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.1483 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 56.5933 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 175.0064 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -63.8231 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 55.9936 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -61.1557 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 176.9085 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -64.9216 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.929 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 55.9932 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 177.9299 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.7806 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -61.1552 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.8265 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.1412 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.5911 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -124.4412 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 175.0031 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.0292 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0239 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1337 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9515 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821354 -0.617433 0.002160 2 1 0 2.630304 -1.517608 -0.552753 3 1 0 3.780132 -0.546884 0.479570 4 6 0 1.929620 0.346676 0.088526 5 1 0 2.156728 1.234436 0.654484 6 6 0 0.558179 0.308725 -0.539419 7 1 0 0.425835 1.176964 -1.179699 8 1 0 0.451626 -0.575154 -1.157186 9 6 0 -0.558189 0.308841 0.539382 10 1 0 -0.425852 1.177199 1.179500 11 1 0 -0.451657 -0.574923 1.157313 12 6 0 -1.929649 0.346695 -0.088550 13 1 0 -2.156775 1.234370 -0.654629 14 6 0 -2.821330 -0.617456 -0.002073 15 1 0 -2.630182 -1.517610 0.552841 16 1 0 -3.780066 -0.547078 -0.479594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073384 1.824856 0.000000 4 C 1.316114 2.092308 2.091832 0.000000 5 H 2.072842 3.042276 2.416431 1.077035 0.000000 6 C 2.504603 2.762132 3.485884 1.508842 2.199478 7 H 3.217944 3.537437 4.120210 2.135215 2.522602 8 H 2.638462 2.449530 3.709275 2.141503 3.076384 9 C 3.545124 3.833427 4.422315 2.528615 2.870670 10 H 3.892452 4.427502 4.599203 2.725480 2.636027 11 H 3.471136 3.648488 4.285809 2.768055 3.214077 12 C 4.848691 4.948159 5.807137 3.863329 4.247194 13 H 5.351852 5.522670 6.301281 4.247223 4.507780 14 C 5.642686 5.552822 6.619385 4.848637 5.351788 15 H 5.552730 5.375412 6.483811 4.948024 5.522553 16 H 6.619349 6.483836 7.620800 5.807071 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 1.083620 1.752452 0.000000 9 C 1.552446 2.162679 2.163219 0.000000 10 H 2.162694 2.508225 3.049723 1.086881 0.000000 11 H 2.163216 3.049709 2.484517 1.083617 1.752452 12 C 2.528639 2.725483 2.768079 1.508852 2.135203 13 H 2.870726 2.636071 3.214140 2.199487 2.522576 14 C 3.545086 3.892406 3.471068 2.504597 3.217952 15 H 3.833298 4.427377 3.648281 2.762111 3.537480 16 H 4.422256 4.599138 4.285690 3.485886 4.120252 11 12 13 14 15 11 H 0.000000 12 C 2.141498 0.000000 13 H 3.076378 1.077032 0.000000 14 C 2.638434 1.316116 2.072854 0.000000 15 H 2.449493 2.092310 3.042284 1.074590 0.000000 16 H 3.709251 2.091839 2.416458 1.073384 1.824853 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 2.821354 0.617433 -0.002160 2 1 0 2.630304 1.517608 0.552753 3 1 0 3.780132 0.546884 -0.479570 4 6 0 1.929620 -0.346676 -0.088526 5 1 0 2.156728 -1.234436 -0.654484 6 6 0 0.558179 -0.308725 0.539419 7 1 0 0.425835 -1.176964 1.179699 8 1 0 0.451626 0.575154 1.157186 9 6 0 -0.558189 -0.308841 -0.539382 10 1 0 -0.425852 -1.177199 -1.179500 11 1 0 -0.451657 0.574923 -1.157313 12 6 0 -1.929649 -0.346695 0.088550 13 1 0 -2.156775 -1.234370 0.654629 14 6 0 -2.821330 0.617456 0.002073 15 1 0 -2.630182 1.517610 -0.552841 16 1 0 -3.780066 0.547078 0.479594 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4148194 1.4220076 1.3774949 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 213.2954572741 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= 9.21D-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=4722433. 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) = -231.692602371 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51607 -0.50737 -0.48285 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43975 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60497 0.60504 0.86231 0.89315 0.93990 Alpha virt. eigenvalues -- 0.94999 0.97508 0.99923 1.01451 1.02000 Alpha virt. eigenvalues -- 1.08620 1.10571 1.12083 1.12152 1.12707 Alpha virt. eigenvalues -- 1.16558 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41123 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47151 1.62022 1.64191 1.73400 Alpha virt. eigenvalues -- 1.73434 1.79835 1.99835 2.14838 2.23387 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194358 0.399768 0.396082 0.545295 -0.040751 -0.079760 2 H 0.399768 0.468201 -0.021614 -0.054732 0.002314 -0.001869 3 H 0.396082 -0.021614 0.466461 -0.051326 -0.002133 0.002631 4 C 0.545295 -0.054732 -0.051326 5.269468 0.397885 0.272579 5 H -0.040751 0.002314 -0.002133 0.397885 0.460075 -0.040296 6 C -0.079760 -0.001869 0.002631 0.272579 -0.040296 5.464856 7 H 0.000964 0.000058 -0.000062 -0.048103 -0.000487 0.385495 8 H 0.001736 0.002200 0.000057 -0.047376 0.002134 0.389215 9 C 0.000820 0.000055 -0.000068 -0.081851 -0.000071 0.233687 10 H 0.000192 0.000004 0.000000 0.000340 0.001577 -0.050090 11 H 0.000842 0.000054 -0.000009 0.000414 0.000191 -0.042666 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081846 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000820 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000964 0.001736 0.000820 0.000192 0.000842 -0.000035 2 H 0.000058 0.002200 0.000055 0.000004 0.000054 -0.000002 3 H -0.000062 0.000057 -0.000068 0.000000 -0.000009 0.000001 4 C -0.048103 -0.047376 -0.081851 0.000340 0.000414 0.004569 5 H -0.000487 0.002134 -0.000071 0.001577 0.000191 -0.000063 6 C 0.385495 0.389215 0.233687 -0.050090 -0.042666 -0.081846 7 H 0.512173 -0.022514 -0.050092 -0.000965 0.003074 0.000340 8 H -0.022514 0.488035 -0.042666 0.003074 -0.001120 0.000414 9 C -0.050092 -0.042666 5.464858 0.385495 0.389214 0.272584 10 H -0.000965 0.003074 0.385495 0.512175 -0.022514 -0.048105 11 H 0.003074 -0.001120 0.389214 -0.022514 0.488036 -0.047376 12 C 0.000340 0.000414 0.272584 -0.048105 -0.047376 5.269467 13 H 0.001577 0.000191 -0.040295 -0.000487 0.002134 0.397884 14 C 0.000192 0.000842 -0.079764 0.000965 0.001736 0.545293 15 H 0.000004 0.000054 -0.001869 0.000058 0.002200 -0.054732 16 H 0.000000 -0.000009 0.002631 -0.000062 0.000057 -0.051325 13 14 15 16 1 C 0.000000 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 -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000820 0.000055 -0.000068 7 H 0.001577 0.000192 0.000004 0.000000 8 H 0.000191 0.000842 0.000054 -0.000009 9 C -0.040295 -0.079764 -0.001869 0.002631 10 H -0.000487 0.000965 0.000058 -0.000062 11 H 0.002134 0.001736 0.002200 0.000057 12 C 0.397884 0.545293 -0.054732 -0.051325 13 H 0.460073 -0.040749 0.002314 -0.002132 14 C -0.040749 5.194359 0.399768 0.396081 15 H 0.002314 0.399768 0.468201 -0.021614 16 H -0.002132 0.396081 -0.021614 0.466463 Mulliken charges: 1 1 C -0.419511 2 H 0.205564 3 H 0.209980 4 C -0.207061 5 H 0.219622 6 C -0.452673 7 H 0.218347 8 H 0.225732 9 C -0.452668 10 H 0.218345 11 H 0.225733 12 C -0.207067 13 H 0.219622 14 C -0.419508 15 H 0.205564 16 H 0.209979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003967 4 C 0.012561 6 C -0.008594 9 C -0.008590 12 C 0.012555 14 C -0.003964 Electronic spatial extent (au): = 894.9605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2020 Z= 0.0002 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1940 YY= -37.1317 ZZ= -40.7036 XY= -0.0004 XZ= -1.8701 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1842 YY= 1.8781 ZZ= -1.6939 XY= -0.0004 XZ= -1.8701 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= -0.0820 ZZZ= 0.0006 XYY= -0.0001 XXY= 4.8106 XXZ= 0.0020 XZZ= -0.0007 YZZ= -0.7236 YYZ= 0.0003 XYZ= 5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3277 YYYY= -120.6442 ZZZZ= -94.9206 XXXY= -0.0049 XXXZ= -41.5811 YYYX= -0.0008 YYYZ= 0.0005 ZZZX= -1.2361 ZZZY= -0.0007 XXYY= -185.2552 XXZZ= -198.7032 YYZZ= -33.6442 XXYZ= 0.0016 YYXZ= 1.9406 ZZXY= -0.0002 N-N= 2.132954572741D+02 E-N=-9.647714945397D+02 KE= 2.312828230306D+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 0.000001211 0.000003238 -0.000007117 2 1 -0.000000825 -0.000000610 0.000002402 3 1 -0.000001310 -0.000001556 0.000002502 4 6 -0.000000313 -0.000001587 0.000002355 5 1 -0.000000869 0.000001370 -0.000002291 6 6 -0.000003964 -0.000000328 -0.000000487 7 1 0.000003312 0.000000458 -0.000000157 8 1 0.000001575 0.000000975 -0.000000816 9 6 -0.000006184 0.000000386 0.000002166 10 1 0.000001248 0.000000505 0.000000328 11 1 -0.000000820 0.000000174 0.000002445 12 6 0.000005815 -0.000009554 -0.000001842 13 1 -0.000001723 0.000003287 0.000003662 14 6 0.000006280 -0.000003286 -0.000012398 15 1 -0.000001849 0.000003564 0.000004650 16 1 -0.000001583 0.000002964 0.000004598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012398 RMS 0.000003561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006674 RMS 0.000002159 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27444 0.31466 0.31467 Eigenvalues --- 0.35175 0.35176 0.35560 0.35561 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62909 0.62910 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007970 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85130 0.00000 0.00000 -0.00001 -0.00001 2.85129 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R8 2.93370 0.00000 0.00000 0.00001 0.00001 2.93370 R9 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R10 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R11 2.85132 -0.00001 0.00000 -0.00002 -0.00002 2.85130 R12 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R13 2.48710 0.00000 0.00000 -0.00001 -0.00001 2.48709 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A2 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A3 2.12689 0.00000 0.00000 0.00000 0.00000 2.12689 A4 2.08911 0.00000 0.00000 0.00001 0.00001 2.08913 A5 2.17744 0.00000 0.00000 -0.00001 -0.00001 2.17744 A6 2.01649 0.00000 0.00000 -0.00001 -0.00001 2.01648 A7 1.91320 0.00000 0.00000 -0.00003 -0.00003 1.91317 A8 1.92533 0.00000 0.00000 -0.00001 -0.00001 1.92532 A9 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A10 1.87945 0.00000 0.00000 0.00000 0.00000 1.87944 A11 1.89837 0.00000 0.00000 0.00003 0.00003 1.89839 A12 1.90235 0.00000 0.00000 0.00001 0.00001 1.90236 A13 1.89839 0.00000 0.00000 0.00000 0.00000 1.89839 A14 1.90235 0.00000 0.00000 0.00002 0.00002 1.90237 A15 1.94382 -0.00001 0.00000 -0.00002 -0.00002 1.94379 A16 1.87945 0.00000 0.00000 -0.00001 -0.00001 1.87944 A17 1.91317 0.00000 0.00000 0.00001 0.00001 1.91318 A18 1.92531 0.00000 0.00000 0.00001 0.00001 1.92532 A19 2.01650 0.00000 0.00000 -0.00001 -0.00001 2.01649 A20 2.17742 0.00000 0.00000 0.00002 0.00002 2.17743 A21 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A22 2.12595 0.00000 0.00000 0.00000 0.00000 2.12594 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.03034 0.00000 0.00000 0.00001 0.00001 2.03034 D1 3.14092 0.00000 0.00000 -0.00006 -0.00006 3.14086 D2 0.01797 0.00000 0.00000 -0.00008 -0.00008 0.01789 D3 -0.00370 0.00000 0.00000 0.00010 0.00010 -0.00360 D4 -3.12665 0.00000 0.00000 0.00007 0.00007 -3.12657 D5 -2.17181 0.00000 0.00000 -0.00009 -0.00009 -2.17189 D6 -0.10511 0.00000 0.00000 -0.00011 -0.00011 -0.10522 D7 2.00972 0.00000 0.00000 -0.00010 -0.00010 2.00962 D8 0.98774 0.00000 0.00000 -0.00011 -0.00011 0.98763 D9 3.05444 0.00000 0.00000 -0.00014 -0.00014 3.05430 D10 -1.11392 0.00000 0.00000 -0.00013 -0.00013 -1.11405 D11 0.97727 0.00000 0.00000 -0.00001 -0.00001 0.97727 D12 -1.06737 0.00000 0.00000 -0.00001 -0.00001 -1.06738 D13 3.08764 0.00000 0.00000 -0.00001 -0.00001 3.08762 D14 -1.13310 0.00000 0.00000 0.00001 0.00001 -1.13309 D15 3.10545 0.00000 0.00000 0.00001 0.00001 3.10546 D16 0.97727 0.00000 0.00000 0.00000 0.00000 0.97727 D17 3.10546 0.00000 0.00000 -0.00001 -0.00001 3.10545 D18 1.06082 0.00000 0.00000 -0.00001 -0.00001 1.06081 D19 -1.06736 0.00000 0.00000 -0.00002 -0.00002 -1.06737 D20 -1.11398 0.00000 0.00000 -0.00016 -0.00016 -1.11414 D21 2.00959 0.00000 0.00000 0.00000 0.00000 2.00960 D22 0.98770 0.00000 0.00000 -0.00017 -0.00017 0.98753 D23 -2.17191 0.00000 0.00000 -0.00001 -0.00001 -2.17192 D24 3.05438 0.00000 0.00000 -0.00017 -0.00017 3.05421 D25 -0.10523 0.00000 0.00000 -0.00001 -0.00001 -0.10524 D26 0.01787 0.00000 0.00000 0.00008 0.00008 0.01795 D27 -3.12647 -0.00001 0.00000 -0.00024 -0.00024 -3.12671 D28 3.14075 0.00001 0.00000 0.00025 0.00025 3.14099 D29 -0.00360 0.00000 0.00000 -0.00007 -0.00007 -0.00366 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-3.385069D-09 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(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8077 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.862 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6974 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7582 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5365 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6183 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3133 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3715 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6843 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7685 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9967 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7698 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9965 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3725 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6846 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6168 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3124 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5367 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7568 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6986 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8078 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3296 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9612 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0297 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2122 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1437 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -124.4354 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.0222 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1483 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.5933 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 175.0064 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8231 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 55.9936 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1557 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.9085 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.9216 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.929 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9932 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.9299 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 60.7806 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1552 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8265 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1412 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.5911 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -124.4412 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 175.0031 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.0292 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0239 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1337 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9515 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821354 -0.617433 0.002160 2 1 0 2.630304 -1.517608 -0.552753 3 1 0 3.780132 -0.546884 0.479570 4 6 0 1.929620 0.346676 0.088526 5 1 0 2.156728 1.234436 0.654484 6 6 0 0.558179 0.308725 -0.539419 7 1 0 0.425835 1.176964 -1.179699 8 1 0 0.451626 -0.575154 -1.157186 9 6 0 -0.558189 0.308841 0.539382 10 1 0 -0.425852 1.177199 1.179500 11 1 0 -0.451657 -0.574923 1.157313 12 6 0 -1.929649 0.346695 -0.088550 13 1 0 -2.156775 1.234370 -0.654629 14 6 0 -2.821330 -0.617456 -0.002073 15 1 0 -2.630182 -1.517610 0.552841 16 1 0 -3.780066 -0.547078 -0.479594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073384 1.824856 0.000000 4 C 1.316114 2.092308 2.091832 0.000000 5 H 2.072842 3.042276 2.416431 1.077035 0.000000 6 C 2.504603 2.762132 3.485884 1.508842 2.199478 7 H 3.217944 3.537437 4.120210 2.135215 2.522602 8 H 2.638462 2.449530 3.709275 2.141503 3.076384 9 C 3.545124 3.833427 4.422315 2.528615 2.870670 10 H 3.892452 4.427502 4.599203 2.725480 2.636027 11 H 3.471136 3.648488 4.285809 2.768055 3.214077 12 C 4.848691 4.948159 5.807137 3.863329 4.247194 13 H 5.351852 5.522670 6.301281 4.247223 4.507780 14 C 5.642686 5.552822 6.619385 4.848637 5.351788 15 H 5.552730 5.375412 6.483811 4.948024 5.522553 16 H 6.619349 6.483836 7.620800 5.807071 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 1.083620 1.752452 0.000000 9 C 1.552446 2.162679 2.163219 0.000000 10 H 2.162694 2.508225 3.049723 1.086881 0.000000 11 H 2.163216 3.049709 2.484517 1.083617 1.752452 12 C 2.528639 2.725483 2.768079 1.508852 2.135203 13 H 2.870726 2.636071 3.214140 2.199487 2.522576 14 C 3.545086 3.892406 3.471068 2.504597 3.217952 15 H 3.833298 4.427377 3.648281 2.762111 3.537480 16 H 4.422256 4.599138 4.285690 3.485886 4.120252 11 12 13 14 15 11 H 0.000000 12 C 2.141498 0.000000 13 H 3.076378 1.077032 0.000000 14 C 2.638434 1.316116 2.072854 0.000000 15 H 2.449493 2.092310 3.042284 1.074590 0.000000 16 H 3.709251 2.091839 2.416458 1.073384 1.824853 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 2.821354 0.617433 -0.002160 2 1 0 2.630304 1.517608 0.552753 3 1 0 3.780132 0.546884 -0.479570 4 6 0 1.929620 -0.346676 -0.088526 5 1 0 2.156728 -1.234436 -0.654484 6 6 0 0.558179 -0.308725 0.539419 7 1 0 0.425835 -1.176964 1.179699 8 1 0 0.451626 0.575154 1.157186 9 6 0 -0.558189 -0.308841 -0.539382 10 1 0 -0.425852 -1.177199 -1.179500 11 1 0 -0.451657 0.574923 -1.157313 12 6 0 -1.929649 -0.346695 0.088550 13 1 0 -2.156775 -1.234370 0.654629 14 6 0 -2.821330 0.617456 0.002073 15 1 0 -2.630182 1.517610 -0.552841 16 1 0 -3.780066 0.547078 0.479594 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4148194 1.4220076 1.3774949 1\1\GINC-DYN231-198\FOpt\RHF\3-21G\C6H10\TAM10\09-Nov-2015\0\\# opt hf /3-21g geom=connectivity\\Title Card Required\\0,1\C,2.821354,-0.61743 3,0.00216\H,2.630304,-1.517608,-0.552753\H,3.780132,-0.546884,0.47957\ C,1.92962,0.346676,0.088526\H,2.156728,1.234436,0.654484\C,0.558179,0. 308725,-0.539419\H,0.425835,1.176964,-1.179699\H,0.451626,-0.575154,-1 .157186\C,-0.558189,0.308841,0.539382\H,-0.425852,1.177199,1.1795\H,-0 .451657,-0.574923,1.157313\C,-1.929649,0.346695,-0.08855\H,-2.156775,1 .23437,-0.654629\C,-2.82133,-0.617456,-0.002073\H,-2.630182,-1.51761,0 .552841\H,-3.780066,-0.547078,-0.479594\\Version=EM64M-G09RevD.01\Stat e=1-A\HF=-231.6926024\RMSD=5.897e-09\RMSF=3.561e-06\Dipole=0.0000338,0 .0794898,-0.0000875\Quadrupole=-0.1369608,1.3963054,-1.2593446,0.00026 83,1.3903843,-0.0000029\PG=C01 [X(C6H10)]\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:56:12 2015.