Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-1742.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= 1766. 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_1.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 0.00301 2.82159 0.61733 H -0.55036 2.63075 1.5185 H 0.47997 3.7805 0.54558 C -0.5397 0.55803 -0.30732 H -1.18231 0.42559 -1.17381 H -1.15494 0.451 0.57823 C 0.5397 -0.55803 -0.30732 H 1.15494 -0.451 0.57823 H 1.18231 -0.42559 -1.17381 C 0.08781 1.92953 -0.34666 H 0.65211 2.15663 -1.23547 C -0.08781 -1.92953 -0.34666 C -0.00301 -2.82159 0.61733 H -0.47997 -3.7805 0.54558 H 0.55036 -2.63075 1.5185 H -0.65211 -2.15663 -1.23547 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(1,10) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0869 estimate D2E/DX2 ! ! R5 R(4,6) 1.0836 estimate D2E/DX2 ! ! R6 R(4,7) 1.5526 estimate D2E/DX2 ! ! R7 R(4,10) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.0836 estimate D2E/DX2 ! ! R9 R(7,9) 1.0869 estimate D2E/DX2 ! ! R10 R(7,12) 1.5088 estimate D2E/DX2 ! ! R11 R(10,11) 1.077 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,16) 1.077 estimate D2E/DX2 ! ! R14 R(13,14) 1.0734 estimate D2E/DX2 ! ! R15 R(13,15) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3299 estimate D2E/DX2 ! ! A2 A(2,1,10) 121.8056 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.8643 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.6856 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.8717 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.6267 estimate D2E/DX2 ! ! A7 A(6,4,7) 108.8881 estimate D2E/DX2 ! ! A8 A(6,4,10) 110.3188 estimate D2E/DX2 ! ! A9 A(7,4,10) 111.363 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.8881 estimate D2E/DX2 ! ! A11 A(4,7,9) 108.8717 estimate D2E/DX2 ! ! A12 A(4,7,12) 111.363 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.6856 estimate D2E/DX2 ! ! A14 A(8,7,12) 110.3188 estimate D2E/DX2 ! ! A15 A(9,7,12) 109.6267 estimate D2E/DX2 ! ! A16 A(1,10,4) 124.7663 estimate D2E/DX2 ! ! A17 A(1,10,11) 119.6882 estimate D2E/DX2 ! ! A18 A(4,10,11) 115.5378 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.7663 estimate D2E/DX2 ! ! A20 A(7,12,16) 115.5378 estimate D2E/DX2 ! ! A21 A(13,12,16) 119.6882 estimate D2E/DX2 ! ! A22 A(12,13,14) 121.8643 estimate D2E/DX2 ! ! A23 A(12,13,15) 121.8056 estimate D2E/DX2 ! ! A24 A(14,13,15) 116.3299 estimate D2E/DX2 ! ! D1 D(2,1,10,4) -1.0367 estimate D2E/DX2 ! ! D2 D(2,1,10,11) -179.9734 estimate D2E/DX2 ! ! D3 D(3,1,10,4) 179.1537 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 0.217 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -177.6678 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 65.1852 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -55.8033 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -60.5207 estimate D2E/DX2 ! ! D9 D(6,4,7,9) -177.6678 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 61.3438 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 61.3438 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -55.8033 estimate D2E/DX2 ! ! D13 D(10,4,7,12) -176.7917 estimate D2E/DX2 ! ! D14 D(5,4,10,1) 124.3756 estimate D2E/DX2 ! ! D15 D(5,4,10,11) -56.6481 estimate D2E/DX2 ! ! D16 D(6,4,10,1) 5.9525 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -175.0713 estimate D2E/DX2 ! ! D18 D(7,4,10,1) -115.0788 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 63.8975 estimate D2E/DX2 ! ! D20 D(4,7,12,13) -115.0788 estimate D2E/DX2 ! ! D21 D(4,7,12,16) 63.8975 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 5.9525 estimate D2E/DX2 ! ! D23 D(8,7,12,16) -175.0713 estimate D2E/DX2 ! ! D24 D(9,7,12,13) 124.3756 estimate D2E/DX2 ! ! D25 D(9,7,12,16) -56.6481 estimate D2E/DX2 ! ! D26 D(7,12,13,14) 179.1537 estimate D2E/DX2 ! ! D27 D(7,12,13,15) -1.0367 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.217 estimate D2E/DX2 ! ! D29 D(16,12,13,15) -179.9734 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003008 2.821591 0.617333 2 1 0 -0.550360 2.630748 1.518496 3 1 0 0.479974 3.780504 0.545584 4 6 0 -0.539701 0.558029 -0.307322 5 1 0 -1.182312 0.425594 -1.173813 6 1 0 -1.154941 0.450997 0.578227 7 6 0 0.539701 -0.558029 -0.307322 8 1 0 1.154941 -0.450997 0.578227 9 1 0 1.182312 -0.425594 -1.173813 10 6 0 0.087814 1.929530 -0.346656 11 1 0 0.652111 2.156632 -1.235469 12 6 0 -0.087814 -1.929530 -0.346656 13 6 0 -0.003008 -2.821591 0.617333 14 1 0 -0.479974 -3.780504 0.545584 15 1 0 0.550360 -2.630748 1.518496 16 1 0 -0.652111 -2.156632 -1.235469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073387 1.824852 0.000000 4 C 2.504642 2.762225 3.485905 0.000000 5 H 3.217762 3.537032 4.120066 1.086874 0.000000 6 H 2.638577 2.449681 3.709397 1.083593 1.752438 7 C 3.544694 3.832772 4.421978 1.552641 2.164174 8 H 3.469627 3.645451 4.285119 2.161977 3.049723 9 H 3.891423 4.426275 4.597920 2.164174 2.513159 10 C 1.316146 2.092311 2.091886 1.508754 2.135236 11 H 2.072771 3.042211 2.416349 2.199410 2.522975 12 C 4.848781 4.948624 5.807148 2.528576 2.725569 13 C 5.643185 5.553349 6.620127 3.544694 3.891423 14 H 6.620127 6.485034 7.621702 4.421978 4.597920 15 H 5.553349 5.375400 6.485034 3.832772 4.426275 16 H 5.352080 5.523919 6.301059 2.871146 2.636817 6 7 8 9 10 6 H 0.000000 7 C 2.161977 0.000000 8 H 2.479748 1.083593 0.000000 9 H 3.049723 1.086874 1.752438 0.000000 10 C 2.141473 2.528576 2.767865 2.725569 0.000000 11 H 3.076381 2.871146 3.215907 2.636817 1.077031 12 C 2.767865 1.508754 2.141473 2.135236 3.863054 13 C 3.469627 2.504642 2.638577 3.217762 4.848781 14 H 4.285119 3.485905 3.709397 4.120066 5.807148 15 H 3.645451 2.762225 2.449681 3.537032 4.948624 16 H 3.215907 2.199410 3.076381 2.522975 4.246669 11 12 13 14 15 11 H 0.000000 12 C 4.246669 0.000000 13 C 5.352080 1.316146 0.000000 14 H 6.301059 2.091886 1.073387 0.000000 15 H 5.523919 2.092311 1.074585 1.824852 0.000000 16 H 4.506134 1.077031 2.072771 2.416349 3.042211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050920 2.821133 0.616761 2 1 0 -0.600540 2.619749 1.517924 3 1 0 0.407632 3.788987 0.545012 4 6 0 -0.550268 0.547612 -0.307894 5 1 0 -1.190230 0.402919 -1.174385 6 1 0 -1.163350 0.428841 0.577655 7 6 0 0.550268 -0.547612 -0.307894 8 1 0 1.163350 -0.428841 0.577655 9 1 0 1.190230 -0.402919 -1.174385 10 6 0 0.050920 1.930856 -0.347228 11 1 0 0.610774 2.168701 -1.236041 12 6 0 -0.050920 -1.930856 -0.347228 13 6 0 0.050920 -2.821133 0.616761 14 1 0 -0.407632 -3.788987 0.545012 15 1 0 0.600540 -2.619749 1.517924 16 1 0 -0.610774 -2.168701 -1.236041 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4237309 1.4219090 1.3774831 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2969508322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601096 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15763 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75993 -0.75540 -0.66077 -0.63390 -0.60296 Alpha occ. eigenvalues -- -0.59567 -0.54873 -0.51592 -0.50745 -0.48281 Alpha occ. eigenvalues -- -0.46337 -0.37323 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19666 0.27899 0.29796 0.30479 Alpha virt. eigenvalues -- 0.30708 0.33669 0.35870 0.36294 0.36869 Alpha virt. eigenvalues -- 0.38322 0.39342 0.43969 0.51384 0.52709 Alpha virt. eigenvalues -- 0.60493 0.60511 0.86225 0.89318 0.93986 Alpha virt. eigenvalues -- 0.94994 0.97526 0.99923 1.01454 1.01999 Alpha virt. eigenvalues -- 1.08636 1.10563 1.12086 1.12146 1.12705 Alpha virt. eigenvalues -- 1.16537 1.19393 1.28803 1.31671 1.34271 Alpha virt. eigenvalues -- 1.36636 1.38630 1.39099 1.41120 1.41337 Alpha virt. eigenvalues -- 1.45480 1.47146 1.62032 1.64182 1.73347 Alpha virt. eigenvalues -- 1.73427 1.79744 1.99826 2.14867 2.23407 Alpha virt. eigenvalues -- 2.53116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194401 0.399759 0.396078 -0.079742 0.000962 0.001733 2 H 0.399759 0.468224 -0.021615 -0.001869 0.000058 0.002200 3 H 0.396078 -0.021615 0.466454 0.002630 -0.000062 0.000057 4 C -0.079742 -0.001869 0.002630 5.464808 0.385514 0.389202 5 H 0.000962 0.000058 -0.000062 0.385514 0.511881 -0.022509 6 H 0.001733 0.002200 0.000057 0.389202 -0.022509 0.488218 7 C 0.000833 0.000054 -0.000068 0.233770 -0.049854 -0.042864 8 H 0.000845 0.000055 -0.000009 -0.042864 0.003073 -0.001145 9 H 0.000193 0.000004 0.000000 -0.049854 -0.000939 0.003073 10 C 0.545274 -0.054731 -0.051317 0.272520 -0.048084 -0.047396 11 H -0.040773 0.002314 -0.002132 -0.040297 -0.000485 0.002136 12 C -0.000035 -0.000002 0.000001 -0.081860 0.000323 0.000434 13 C 0.000000 0.000000 0.000000 0.000833 0.000193 0.000845 14 H 0.000000 0.000000 0.000000 -0.000068 0.000000 -0.000009 15 H 0.000000 0.000000 0.000000 0.000054 0.000004 0.000055 16 H 0.000000 0.000000 0.000000 -0.000088 0.001576 0.000190 7 8 9 10 11 12 1 C 0.000833 0.000845 0.000193 0.545274 -0.040773 -0.000035 2 H 0.000054 0.000055 0.000004 -0.054731 0.002314 -0.000002 3 H -0.000068 -0.000009 0.000000 -0.051317 -0.002132 0.000001 4 C 0.233770 -0.042864 -0.049854 0.272520 -0.040297 -0.081860 5 H -0.049854 0.003073 -0.000939 -0.048084 -0.000485 0.000323 6 H -0.042864 -0.001145 0.003073 -0.047396 0.002136 0.000434 7 C 5.464808 0.389202 0.385514 -0.081860 -0.000088 0.272520 8 H 0.389202 0.488218 -0.022509 0.000434 0.000190 -0.047396 9 H 0.385514 -0.022509 0.511881 0.000323 0.001576 -0.048084 10 C -0.081860 0.000434 0.000323 5.269565 0.397886 0.004572 11 H -0.000088 0.000190 0.001576 0.397886 0.460098 -0.000063 12 C 0.272520 -0.047396 -0.048084 0.004572 -0.000063 5.269565 13 C -0.079742 0.001733 0.000962 -0.000035 0.000000 0.545274 14 H 0.002630 0.000057 -0.000062 0.000001 0.000000 -0.051317 15 H -0.001869 0.002200 0.000058 -0.000002 0.000000 -0.054731 16 H -0.040297 0.002136 -0.000485 -0.000063 0.000002 0.397886 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 0.000833 -0.000068 0.000054 -0.000088 5 H 0.000193 0.000000 0.000004 0.001576 6 H 0.000845 -0.000009 0.000055 0.000190 7 C -0.079742 0.002630 -0.001869 -0.040297 8 H 0.001733 0.000057 0.002200 0.002136 9 H 0.000962 -0.000062 0.000058 -0.000485 10 C -0.000035 0.000001 -0.000002 -0.000063 11 H 0.000000 0.000000 0.000000 0.000002 12 C 0.545274 -0.051317 -0.054731 0.397886 13 C 5.194401 0.396078 0.399759 -0.040773 14 H 0.396078 0.466454 -0.021615 -0.002132 15 H 0.399759 -0.021615 0.468224 0.002314 16 H -0.040773 -0.002132 0.002314 0.460098 Mulliken charges: 1 1 C -0.419526 2 H 0.205549 3 H 0.209983 4 C -0.452689 5 H 0.218350 6 H 0.225782 7 C -0.452689 8 H 0.225782 9 H 0.218350 10 C -0.207086 11 H 0.219636 12 C -0.207086 13 C -0.419526 14 H 0.209983 15 H 0.205549 16 H 0.219636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003993 4 C -0.008557 7 C -0.008557 10 C 0.012550 12 C 0.012550 13 C -0.003993 Electronic spatial extent (au): = 894.9576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2013 Tot= 0.2013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7829 YY= -39.1209 ZZ= -37.1256 XY= 1.8380 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7731 YY= -0.1111 ZZ= 1.8842 XY= 1.8380 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0708 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5432 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.5921 XYZ= -5.1115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3629 YYYY= -982.8492 ZZZZ= -120.5487 XXXY= 10.8008 XXXZ= 0.0000 YYYX= 48.9064 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2694 XXZZ= -33.6149 YYZZ= -185.2548 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9480 N-N= 2.132969508322D+02 E-N=-9.647745718156D+02 KE= 2.312827823787D+02 Symmetry A KE= 1.169394633516D+02 Symmetry B KE= 1.143433190271D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030698 -0.000031494 -0.000029520 2 1 0.000006186 -0.000002871 0.000010456 3 1 0.000010966 -0.000009766 0.000001577 4 6 0.000084355 -0.000077639 0.000064884 5 1 0.000101376 -0.000085665 -0.000034502 6 1 -0.000108777 0.000092327 -0.000020363 7 6 -0.000084355 0.000077639 0.000064884 8 1 0.000108777 -0.000092327 -0.000020363 9 1 -0.000101376 0.000085665 -0.000034502 10 6 0.000012573 0.000099222 0.000017282 11 1 -0.000001278 -0.000012704 -0.000009814 12 6 -0.000012573 -0.000099222 0.000017282 13 6 0.000030698 0.000031494 -0.000029520 14 1 -0.000010966 0.000009766 0.000001577 15 1 -0.000006186 0.000002871 0.000010456 16 1 0.000001278 0.000012704 -0.000009814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108777 RMS 0.000054265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156449 RMS 0.000052511 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 0.00650 0.00650 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05447 0.05447 0.09096 0.09096 Eigenvalues --- 0.12678 0.12678 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21956 Eigenvalues --- 0.22000 0.22000 0.27428 0.31476 0.31476 Eigenvalues --- 0.35176 0.35176 0.35564 0.35564 0.36355 Eigenvalues --- 0.36355 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-2.45337157D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268932 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00001 0.00000 0.00002 0.00002 2.03069 R2 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R3 2.48716 -0.00004 0.00000 -0.00007 -0.00007 2.48709 R4 2.05389 -0.00002 0.00000 -0.00006 -0.00006 2.05383 R5 2.04769 0.00004 0.00000 0.00010 0.00010 2.04779 R6 2.93407 -0.00007 0.00000 -0.00026 -0.00026 2.93380 R7 2.85113 0.00004 0.00000 0.00012 0.00012 2.85125 R8 2.04769 0.00004 0.00000 0.00010 0.00010 2.04779 R9 2.05389 -0.00002 0.00000 -0.00006 -0.00006 2.05383 R10 2.85113 0.00004 0.00000 0.00012 0.00012 2.85125 R11 2.03529 0.00000 0.00000 0.00001 0.00001 2.03531 R12 2.48716 -0.00004 0.00000 -0.00007 -0.00007 2.48709 R13 2.03529 0.00000 0.00000 0.00001 0.00001 2.03531 R14 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R15 2.03067 0.00001 0.00000 0.00002 0.00002 2.03069 A1 2.03034 0.00000 0.00000 0.00001 0.00001 2.03035 A2 2.12591 0.00001 0.00000 0.00004 0.00004 2.12595 A3 2.12693 -0.00001 0.00000 -0.00005 -0.00005 2.12688 A4 1.87947 0.00001 0.00000 -0.00001 -0.00001 1.87946 A5 1.90017 -0.00016 0.00000 -0.00170 -0.00170 1.89847 A6 1.91335 0.00005 0.00000 -0.00014 -0.00014 1.91321 A7 1.90046 0.00014 0.00000 0.00167 0.00167 1.90213 A8 1.92543 -0.00008 0.00000 0.00000 0.00000 1.92542 A9 1.94365 0.00003 0.00000 0.00015 0.00015 1.94380 A10 1.90046 0.00014 0.00000 0.00167 0.00167 1.90213 A11 1.90017 -0.00016 0.00000 -0.00170 -0.00170 1.89847 A12 1.94365 0.00003 0.00000 0.00015 0.00015 1.94380 A13 1.87947 0.00001 0.00000 -0.00001 -0.00001 1.87946 A14 1.92543 -0.00008 0.00000 0.00000 0.00000 1.92542 A15 1.91335 0.00005 0.00000 -0.00014 -0.00014 1.91321 A16 2.17758 -0.00002 0.00000 -0.00011 -0.00011 2.17748 A17 2.08895 0.00003 0.00000 0.00015 0.00015 2.08910 A18 2.01651 0.00000 0.00000 -0.00005 -0.00005 2.01647 A19 2.17758 -0.00002 0.00000 -0.00011 -0.00011 2.17748 A20 2.01651 0.00000 0.00000 -0.00005 -0.00005 2.01647 A21 2.08895 0.00003 0.00000 0.00015 0.00015 2.08910 A22 2.12693 -0.00001 0.00000 -0.00005 -0.00005 2.12688 A23 2.12591 0.00001 0.00000 0.00004 0.00004 2.12595 A24 2.03034 0.00000 0.00000 0.00001 0.00001 2.03035 D1 -0.01809 0.00001 0.00000 0.00018 0.00018 -0.01792 D2 -3.14113 0.00001 0.00000 0.00039 0.00039 -3.14073 D3 3.12682 -0.00001 0.00000 -0.00047 -0.00047 3.12635 D4 0.00379 -0.00001 0.00000 -0.00025 -0.00025 0.00354 D5 -3.10089 -0.00002 0.00000 -0.00532 -0.00532 -3.10621 D6 1.13770 -0.00002 0.00000 -0.00530 -0.00530 1.13240 D7 -0.97395 0.00000 0.00000 -0.00410 -0.00410 -0.97805 D8 -1.05629 -0.00002 0.00000 -0.00535 -0.00535 -1.06163 D9 -3.10089 -0.00002 0.00000 -0.00532 -0.00532 -3.10621 D10 1.07065 -0.00001 0.00000 -0.00412 -0.00412 1.06653 D11 1.07065 -0.00001 0.00000 -0.00412 -0.00412 1.06653 D12 -0.97395 0.00000 0.00000 -0.00410 -0.00410 -0.97805 D13 -3.08560 0.00001 0.00000 -0.00290 -0.00290 -3.08850 D14 2.17076 0.00005 0.00000 0.00117 0.00117 2.17193 D15 -0.98870 0.00004 0.00000 0.00096 0.00096 -0.98774 D16 0.10389 0.00006 0.00000 0.00126 0.00126 0.10515 D17 -3.05557 0.00005 0.00000 0.00106 0.00106 -3.05451 D18 -2.00850 -0.00009 0.00000 -0.00095 -0.00095 -2.00946 D19 1.11522 -0.00010 0.00000 -0.00116 -0.00116 1.11406 D20 -2.00850 -0.00009 0.00000 -0.00095 -0.00095 -2.00946 D21 1.11522 -0.00010 0.00000 -0.00116 -0.00116 1.11406 D22 0.10389 0.00006 0.00000 0.00126 0.00126 0.10515 D23 -3.05557 0.00005 0.00000 0.00106 0.00106 -3.05451 D24 2.17076 0.00005 0.00000 0.00117 0.00117 2.17193 D25 -0.98870 0.00004 0.00000 0.00096 0.00096 -0.98774 D26 3.12682 -0.00001 0.00000 -0.00047 -0.00047 3.12635 D27 -0.01809 0.00001 0.00000 0.00018 0.00018 -0.01792 D28 0.00379 -0.00001 0.00000 -0.00025 -0.00025 0.00354 D29 -3.14113 0.00001 0.00000 0.00039 0.00039 -3.14073 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005931 0.001800 NO RMS Displacement 0.002689 0.001200 NO Predicted change in Energy=-1.226785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002223 2.821011 0.618605 2 1 0 -0.552807 2.629661 1.518648 3 1 0 0.479953 3.779665 0.548590 4 6 0 -0.539380 0.558242 -0.308521 5 1 0 -1.179402 0.426244 -1.176952 6 1 0 -1.157382 0.451301 0.575180 7 6 0 0.539380 -0.558242 -0.308521 8 1 0 1.157382 -0.451301 0.575180 9 1 0 1.179402 -0.426244 -1.176952 10 6 0 0.088662 1.929628 -0.345819 11 1 0 0.654881 2.156982 -1.233352 12 6 0 -0.088662 -1.929628 -0.345819 13 6 0 -0.002223 -2.821011 0.618605 14 1 0 -0.479953 -3.779665 0.548590 15 1 0 0.552807 -2.629661 1.518648 16 1 0 -0.654881 -2.156982 -1.233352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074593 0.000000 3 H 1.073381 1.824861 0.000000 4 C 2.504600 2.762155 3.485864 0.000000 5 H 3.217945 3.537502 4.120241 1.086841 0.000000 6 H 2.638578 2.449672 3.709391 1.083646 1.752449 7 C 3.545060 3.833294 4.422172 1.552501 2.162775 8 H 3.470490 3.647904 4.284938 2.163124 3.049690 9 H 3.892870 4.427794 4.599608 2.162775 2.508125 10 C 1.316111 2.092311 2.091820 1.508817 2.135166 11 H 2.072834 3.042276 2.416406 2.199442 2.522545 12 C 4.848396 4.947604 5.806834 2.528643 2.725918 13 C 5.642023 5.551850 6.618634 3.545060 3.892870 14 H 6.618634 6.482730 7.620033 4.422172 4.599608 15 H 5.551850 5.374277 6.482730 3.833294 4.427794 16 H 5.351817 5.522307 6.301345 2.870731 2.636543 6 7 8 9 10 6 H 0.000000 7 C 2.163124 0.000000 8 H 2.484516 1.083646 0.000000 9 H 3.049690 1.086841 1.752449 0.000000 10 C 2.141568 2.528643 2.767530 2.725918 0.000000 11 H 3.076432 2.870731 3.213477 2.636543 1.077038 12 C 2.767530 1.508817 2.141568 2.135166 3.863328 13 C 3.470490 2.504600 2.638578 3.217945 4.848396 14 H 4.284938 3.485864 3.709391 4.120241 5.806834 15 H 3.647904 2.762155 2.449672 3.537502 4.947604 16 H 3.213477 2.199442 3.076432 2.522545 4.247465 11 12 13 14 15 11 H 0.000000 12 C 4.247465 0.000000 13 C 5.351817 1.316111 0.000000 14 H 6.301345 2.091820 1.073381 0.000000 15 H 5.522307 2.092311 1.074593 1.824861 0.000000 16 H 4.508411 1.077038 2.072834 2.416406 3.042276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051737 2.820537 0.617835 2 1 0 -0.603006 2.618606 1.517878 3 1 0 0.407569 3.788154 0.547820 4 6 0 -0.549960 0.547823 -0.309291 5 1 0 -1.187339 0.403607 -1.177721 6 1 0 -1.165802 0.429081 0.574410 7 6 0 0.549960 -0.547823 -0.309291 8 1 0 1.165802 -0.429081 0.574410 9 1 0 1.187339 -0.403607 -1.177721 10 6 0 0.051737 1.930971 -0.346588 11 1 0 0.613504 2.169114 -1.234122 12 6 0 -0.051737 -1.930971 -0.346588 13 6 0 0.051737 -2.820537 0.617835 14 1 0 -0.407569 -3.788154 0.547820 15 1 0 0.603006 -2.618606 1.517878 16 1 0 -0.613504 -2.169114 -1.234122 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4079258 1.4222210 1.3776210 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2971645205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602343 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011643 -0.000010172 0.000013842 2 1 -0.000003812 0.000002995 -0.000005502 3 1 -0.000007806 0.000005865 -0.000003321 4 6 0.000001460 -0.000036090 0.000038240 5 1 -0.000013725 -0.000010723 -0.000021821 6 1 0.000004109 0.000024097 -0.000015919 7 6 -0.000001460 0.000036090 0.000038240 8 1 -0.000004109 -0.000024097 -0.000015919 9 1 0.000013725 0.000010723 -0.000021821 10 6 0.000014278 0.000002000 -0.000003885 11 1 -0.000005246 0.000001218 -0.000001634 12 6 -0.000014278 -0.000002000 -0.000003885 13 6 -0.000011643 0.000010172 0.000013842 14 1 0.000007806 -0.000005865 -0.000003321 15 1 0.000003812 -0.000002995 -0.000005502 16 1 0.000005246 -0.000001218 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038240 RMS 0.000014780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026821 RMS 0.000008958 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.25D-06 DEPred=-1.23D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4124D-02 Trust test= 1.02D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00251 0.00648 0.00650 0.01717 0.01723 Eigenvalues --- 0.03198 0.03198 0.03198 0.03228 0.04043 Eigenvalues --- 0.04203 0.05447 0.05448 0.09081 0.09098 Eigenvalues --- 0.11678 0.12679 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.21957 0.21970 Eigenvalues --- 0.22000 0.22030 0.27354 0.31447 0.31476 Eigenvalues --- 0.35176 0.35286 0.35564 0.35762 0.36355 Eigenvalues --- 0.36357 0.36657 0.36662 0.36805 0.36808 Eigenvalues --- 0.62901 0.62925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.64101474D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01673 -0.01673 Iteration 1 RMS(Cart)= 0.00077722 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.57D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R2 2.02840 0.00000 0.00000 0.00001 0.00001 2.02840 R3 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R4 2.05383 0.00003 0.00000 0.00008 0.00008 2.05391 R5 2.04779 -0.00002 0.00000 -0.00005 -0.00005 2.04775 R6 2.93380 -0.00002 0.00000 -0.00006 -0.00007 2.93374 R7 2.85125 0.00001 0.00000 0.00002 0.00002 2.85127 R8 2.04779 -0.00002 0.00000 -0.00005 -0.00005 2.04775 R9 2.05383 0.00003 0.00000 0.00008 0.00008 2.05391 R10 2.85125 0.00001 0.00000 0.00002 0.00002 2.85127 R11 2.03531 0.00000 0.00000 0.00000 0.00000 2.03530 R12 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R13 2.03531 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02840 0.00000 0.00000 0.00001 0.00001 2.02840 R15 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 A1 2.03035 0.00000 0.00000 0.00000 0.00000 2.03034 A2 2.12595 0.00000 0.00000 -0.00001 0.00000 2.12595 A3 2.12688 0.00000 0.00000 0.00001 0.00001 2.12689 A4 1.87946 0.00000 0.00000 0.00000 0.00000 1.87946 A5 1.89847 -0.00001 -0.00003 -0.00011 -0.00014 1.89833 A6 1.91321 0.00001 0.00000 -0.00001 -0.00001 1.91320 A7 1.90213 0.00002 0.00003 0.00024 0.00027 1.90240 A8 1.92542 -0.00001 0.00000 -0.00008 -0.00008 1.92534 A9 1.94380 -0.00001 0.00000 -0.00004 -0.00004 1.94377 A10 1.90213 0.00002 0.00003 0.00024 0.00027 1.90240 A11 1.89847 -0.00001 -0.00003 -0.00011 -0.00014 1.89833 A12 1.94380 -0.00001 0.00000 -0.00004 -0.00004 1.94377 A13 1.87946 0.00000 0.00000 0.00000 0.00000 1.87946 A14 1.92542 -0.00001 0.00000 -0.00008 -0.00008 1.92534 A15 1.91321 0.00001 0.00000 -0.00001 -0.00001 1.91320 A16 2.17748 -0.00001 0.00000 -0.00003 -0.00003 2.17744 A17 2.08910 0.00000 0.00000 0.00002 0.00003 2.08913 A18 2.01647 0.00000 0.00000 0.00001 0.00001 2.01648 A19 2.17748 -0.00001 0.00000 -0.00003 -0.00003 2.17744 A20 2.01647 0.00000 0.00000 0.00001 0.00001 2.01648 A21 2.08910 0.00000 0.00000 0.00002 0.00003 2.08913 A22 2.12688 0.00000 0.00000 0.00001 0.00001 2.12689 A23 2.12595 0.00000 0.00000 -0.00001 0.00000 2.12595 A24 2.03035 0.00000 0.00000 0.00000 0.00000 2.03034 D1 -0.01792 0.00000 0.00000 -0.00005 -0.00004 -0.01796 D2 -3.14073 -0.00001 0.00001 -0.00031 -0.00030 -3.14103 D3 3.12635 0.00001 -0.00001 0.00040 0.00039 3.12675 D4 0.00354 0.00001 0.00000 0.00014 0.00014 0.00367 D5 -3.10621 0.00000 -0.00009 0.00103 0.00094 -3.10526 D6 1.13240 0.00000 -0.00009 0.00096 0.00087 1.13327 D7 -0.97805 0.00000 -0.00007 0.00107 0.00100 -0.97705 D8 -1.06163 0.00001 -0.00009 0.00111 0.00102 -1.06061 D9 -3.10621 0.00000 -0.00009 0.00103 0.00094 -3.10526 D10 1.06653 0.00000 -0.00007 0.00114 0.00107 1.06760 D11 1.06653 0.00000 -0.00007 0.00114 0.00107 1.06760 D12 -0.97805 0.00000 -0.00007 0.00107 0.00100 -0.97705 D13 -3.08850 0.00000 -0.00005 0.00118 0.00113 -3.08737 D14 2.17193 0.00000 0.00002 0.00002 0.00004 2.17197 D15 -0.98774 0.00000 0.00002 0.00027 0.00029 -0.98745 D16 0.10515 0.00001 0.00002 0.00008 0.00010 0.10525 D17 -3.05451 0.00001 0.00002 0.00033 0.00035 -3.05417 D18 -2.00946 -0.00001 -0.00002 -0.00015 -0.00016 -2.00962 D19 1.11406 -0.00001 -0.00002 0.00010 0.00009 1.11415 D20 -2.00946 -0.00001 -0.00002 -0.00015 -0.00016 -2.00962 D21 1.11406 -0.00001 -0.00002 0.00010 0.00009 1.11415 D22 0.10515 0.00001 0.00002 0.00008 0.00010 0.10525 D23 -3.05451 0.00001 0.00002 0.00033 0.00035 -3.05417 D24 2.17193 0.00000 0.00002 0.00002 0.00004 2.17197 D25 -0.98774 0.00000 0.00002 0.00027 0.00029 -0.98745 D26 3.12635 0.00001 -0.00001 0.00040 0.00039 3.12675 D27 -0.01792 0.00000 0.00000 -0.00005 -0.00004 -0.01796 D28 0.00354 0.00001 0.00000 0.00014 0.00014 0.00367 D29 -3.14073 -0.00001 0.00001 -0.00031 -0.00030 -3.14103 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002144 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-3.863278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002388 2.821389 0.618143 2 1 0 -0.552449 2.630421 1.518381 3 1 0 0.479774 3.780169 0.547455 4 6 0 -0.539395 0.558203 -0.307828 5 1 0 -1.179625 0.425785 -1.176091 6 1 0 -1.157212 0.451782 0.576034 7 6 0 0.539395 -0.558203 -0.307828 8 1 0 1.157212 -0.451782 0.576034 9 1 0 1.179625 -0.425785 -1.176091 10 6 0 0.088620 1.929593 -0.345918 11 1 0 0.654411 2.156648 -1.233799 12 6 0 -0.088620 -1.929593 -0.345918 13 6 0 -0.002388 -2.821389 0.618143 14 1 0 -0.479774 -3.780169 0.547455 15 1 0 0.552449 -2.630421 1.518381 16 1 0 -0.654411 -2.156648 -1.233799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073384 1.824856 0.000000 4 C 2.504589 2.762119 3.485868 0.000000 5 H 3.217973 3.537507 4.120207 1.086881 0.000000 6 H 2.638463 2.449536 3.709272 1.083621 1.752461 7 C 3.545059 3.833339 4.422277 1.552466 2.162670 8 H 3.471173 3.648416 4.285924 2.163275 3.049733 9 H 3.892211 4.427263 4.598962 2.162670 2.508232 10 C 1.316112 2.092305 2.091829 1.508829 2.135198 11 H 2.072850 3.042280 2.416441 2.199459 2.522479 12 C 4.848662 4.948179 5.807113 2.528592 2.725305 13 C 5.642781 5.552948 6.619520 3.545059 3.892211 14 H 6.619520 6.484107 7.620986 4.422277 4.598962 15 H 5.552948 5.375618 6.484107 3.833339 4.427263 16 H 5.351815 5.522764 6.301193 2.870725 2.635932 6 7 8 9 10 6 H 0.000000 7 C 2.163275 0.000000 8 H 2.484549 1.083621 0.000000 9 H 3.049733 1.086881 1.752461 0.000000 10 C 2.141499 2.528592 2.768182 2.725305 0.000000 11 H 3.076368 2.870725 3.214375 2.635932 1.077036 12 C 2.768182 1.508829 2.141499 2.135198 3.863254 13 C 3.471173 2.504589 2.638463 3.217973 4.848662 14 H 4.285924 3.485868 3.709272 4.120207 5.807113 15 H 3.648416 2.762119 2.449536 3.537507 4.948179 16 H 3.214375 2.199459 3.076368 2.522479 4.247092 11 12 13 14 15 11 H 0.000000 12 C 4.247092 0.000000 13 C 5.351815 1.316112 0.000000 14 H 6.301193 2.091829 1.073384 0.000000 15 H 5.522764 2.092305 1.074589 1.824856 0.000000 16 H 4.507497 1.077036 2.072850 2.416441 3.042280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051648 2.820918 0.617345 2 1 0 -0.602726 2.619358 1.517583 3 1 0 0.407288 3.788664 0.546657 4 6 0 -0.549987 0.547770 -0.308627 5 1 0 -1.187563 0.403115 -1.176890 6 1 0 -1.165652 0.429536 0.575235 7 6 0 0.549987 -0.547770 -0.308627 8 1 0 1.165652 -0.429536 0.575235 9 1 0 1.187563 -0.403115 -1.176890 10 6 0 0.051648 1.930936 -0.346716 11 1 0 0.612987 2.168785 -1.234598 12 6 0 -0.051648 -1.930936 -0.346716 13 6 0 0.051648 -2.820918 0.617345 14 1 0 -0.407288 -3.788664 0.546657 15 1 0 0.602726 -2.619358 1.517583 16 1 0 -0.612987 -2.168785 -1.234598 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4164976 1.4219890 1.3774951 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2961563889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602369 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009255 0.000006060 -0.000005844 2 1 0.000004526 -0.000002107 0.000002492 3 1 0.000005048 -0.000002106 0.000003421 4 6 0.000013118 -0.000008246 0.000002558 5 1 -0.000001889 0.000004193 0.000000397 6 1 0.000002116 -0.000002673 -0.000002185 7 6 -0.000013118 0.000008246 0.000002558 8 1 -0.000002116 0.000002673 -0.000002185 9 1 0.000001889 -0.000004193 0.000000397 10 6 -0.000008073 0.000009732 -0.000003663 11 1 0.000002734 -0.000001464 0.000002824 12 6 0.000008073 -0.000009732 -0.000003663 13 6 0.000009255 -0.000006060 -0.000005844 14 1 -0.000005048 0.000002106 0.000003421 15 1 -0.000004526 0.000002107 0.000002492 16 1 -0.000002734 0.000001464 0.000002824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013118 RMS 0.000005418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009314 RMS 0.000003443 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= -2.58D-08 DEPred=-3.86D-08 R= 6.69D-01 Trust test= 6.69D-01 RLast= 3.23D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00259 0.00641 0.00650 0.01717 0.01827 Eigenvalues --- 0.03193 0.03198 0.03198 0.03756 0.04194 Eigenvalues --- 0.04204 0.05447 0.05496 0.08826 0.09098 Eigenvalues --- 0.11927 0.12679 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21905 0.21957 Eigenvalues --- 0.22000 0.22665 0.27147 0.31331 0.31476 Eigenvalues --- 0.35015 0.35176 0.35500 0.35564 0.36355 Eigenvalues --- 0.36358 0.36657 0.36659 0.36805 0.36805 Eigenvalues --- 0.62901 0.62922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.74831 0.25862 -0.00693 Iteration 1 RMS(Cart)= 0.00016975 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.57D-13 for atom 13. 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 2.05391 0.00000 -0.00002 0.00002 0.00000 2.05391 R5 2.04775 0.00000 0.00001 -0.00002 -0.00001 2.04774 R6 2.93374 0.00000 0.00001 -0.00003 -0.00001 2.93373 R7 2.85127 0.00001 0.00000 0.00002 0.00002 2.85129 R8 2.04775 0.00000 0.00001 -0.00002 -0.00001 2.04774 R9 2.05391 0.00000 -0.00002 0.00002 0.00000 2.05391 R10 2.85127 0.00001 0.00000 0.00002 0.00002 2.85129 R11 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R12 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R13 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A2 2.12595 0.00000 0.00000 0.00000 0.00000 2.12594 A3 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A4 1.87946 0.00000 0.00000 -0.00001 -0.00001 1.87945 A5 1.89833 0.00000 0.00002 0.00001 0.00004 1.89837 A6 1.91320 -0.00001 0.00000 -0.00001 -0.00001 1.91318 A7 1.90240 -0.00001 -0.00006 0.00002 -0.00003 1.90237 A8 1.92534 0.00000 0.00002 -0.00003 -0.00001 1.92533 A9 1.94377 0.00001 0.00001 0.00002 0.00003 1.94380 A10 1.90240 -0.00001 -0.00006 0.00002 -0.00003 1.90237 A11 1.89833 0.00000 0.00002 0.00001 0.00004 1.89837 A12 1.94377 0.00001 0.00001 0.00002 0.00003 1.94380 A13 1.87946 0.00000 0.00000 -0.00001 -0.00001 1.87945 A14 1.92534 0.00000 0.00002 -0.00003 -0.00001 1.92533 A15 1.91320 -0.00001 0.00000 -0.00001 -0.00001 1.91318 A16 2.17744 0.00000 0.00001 -0.00001 0.00000 2.17744 A17 2.08913 0.00000 -0.00001 0.00000 0.00000 2.08912 A18 2.01648 0.00000 0.00000 0.00000 0.00000 2.01648 A19 2.17744 0.00000 0.00001 -0.00001 0.00000 2.17744 A20 2.01648 0.00000 0.00000 0.00000 0.00000 2.01648 A21 2.08913 0.00000 -0.00001 0.00000 0.00000 2.08912 A22 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A23 2.12595 0.00000 0.00000 0.00000 0.00000 2.12594 A24 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 D1 -0.01796 0.00000 0.00001 0.00002 0.00003 -0.01793 D2 -3.14103 0.00001 0.00008 0.00009 0.00017 -3.14086 D3 3.12675 -0.00001 -0.00010 -0.00008 -0.00018 3.12656 D4 0.00367 0.00000 -0.00004 -0.00001 -0.00004 0.00363 D5 -3.10526 0.00000 -0.00027 0.00014 -0.00013 -3.10540 D6 1.13327 0.00000 -0.00026 0.00013 -0.00012 1.13315 D7 -0.97705 0.00000 -0.00028 0.00013 -0.00015 -0.97720 D8 -1.06061 0.00000 -0.00029 0.00015 -0.00015 -1.06076 D9 -3.10526 0.00000 -0.00027 0.00014 -0.00013 -3.10540 D10 1.06760 0.00000 -0.00030 0.00014 -0.00016 1.06744 D11 1.06760 0.00000 -0.00030 0.00014 -0.00016 1.06744 D12 -0.97705 0.00000 -0.00028 0.00013 -0.00015 -0.97720 D13 -3.08737 0.00000 -0.00030 0.00012 -0.00018 -3.08755 D14 2.17197 0.00000 0.00000 0.00008 0.00007 2.17205 D15 -0.98745 0.00000 -0.00007 0.00000 -0.00006 -0.98751 D16 0.10525 0.00000 -0.00002 0.00012 0.00010 0.10535 D17 -3.05417 0.00000 -0.00008 0.00004 -0.00004 -3.05420 D18 -2.00962 0.00000 0.00003 0.00010 0.00013 -2.00949 D19 1.11415 0.00000 -0.00003 0.00002 -0.00001 1.11414 D20 -2.00962 0.00000 0.00003 0.00010 0.00013 -2.00949 D21 1.11415 0.00000 -0.00003 0.00002 -0.00001 1.11414 D22 0.10525 0.00000 -0.00002 0.00012 0.00010 0.10535 D23 -3.05417 0.00000 -0.00008 0.00004 -0.00004 -3.05420 D24 2.17197 0.00000 0.00000 0.00008 0.00007 2.17205 D25 -0.98745 0.00000 -0.00007 0.00000 -0.00006 -0.98751 D26 3.12675 -0.00001 -0.00010 -0.00008 -0.00018 3.12656 D27 -0.01796 0.00000 0.00001 0.00002 0.00003 -0.01793 D28 0.00367 0.00000 -0.00004 -0.00001 -0.00004 0.00363 D29 -3.14103 0.00001 0.00008 0.00009 0.00017 -3.14086 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-5.179129D-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(1,10) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5525 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5088 -DE/DX = 0.0 ! ! R11 R(10,11) 1.077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,16) 1.077 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3302 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8077 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8619 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.6851 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.7666 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.618 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.9995 -DE/DX = 0.0 ! ! A8 A(6,4,10) 110.3138 -DE/DX = 0.0 ! ! A9 A(7,4,10) 111.3696 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.9995 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.7666 -DE/DX = 0.0 ! ! A12 A(4,7,12) 111.3696 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.6851 -DE/DX = 0.0 ! ! A14 A(8,7,12) 110.3138 -DE/DX = 0.0 ! ! A15 A(9,7,12) 109.618 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.7582 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.6982 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5358 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.7582 -DE/DX = 0.0 ! ! A20 A(7,12,16) 115.5358 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.6982 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8619 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.8077 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.3302 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -1.0291 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) -179.968 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 179.1493 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 0.2103 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -177.9186 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 64.9316 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -55.9808 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -60.7687 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -177.9186 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 61.169 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 61.169 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -55.9808 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) -176.8932 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) 124.4449 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) -56.5766 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 6.0306 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -174.9908 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) -115.1427 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) 63.8359 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) -115.1427 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) 63.8359 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 6.0306 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) -174.9908 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) 124.4449 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) -56.5766 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) 179.1493 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) -1.0291 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.2103 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) -179.968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002388 2.821389 0.618143 2 1 0 -0.552449 2.630421 1.518381 3 1 0 0.479774 3.780169 0.547455 4 6 0 -0.539395 0.558203 -0.307828 5 1 0 -1.179625 0.425785 -1.176091 6 1 0 -1.157212 0.451782 0.576034 7 6 0 0.539395 -0.558203 -0.307828 8 1 0 1.157212 -0.451782 0.576034 9 1 0 1.179625 -0.425785 -1.176091 10 6 0 0.088620 1.929593 -0.345918 11 1 0 0.654411 2.156648 -1.233799 12 6 0 -0.088620 -1.929593 -0.345918 13 6 0 -0.002388 -2.821389 0.618143 14 1 0 -0.479774 -3.780169 0.547455 15 1 0 0.552449 -2.630421 1.518381 16 1 0 -0.654411 -2.156648 -1.233799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073384 1.824856 0.000000 4 C 2.504589 2.762119 3.485868 0.000000 5 H 3.217973 3.537507 4.120207 1.086881 0.000000 6 H 2.638463 2.449536 3.709272 1.083621 1.752461 7 C 3.545059 3.833339 4.422277 1.552466 2.162670 8 H 3.471173 3.648416 4.285924 2.163275 3.049733 9 H 3.892211 4.427263 4.598962 2.162670 2.508232 10 C 1.316112 2.092305 2.091829 1.508829 2.135198 11 H 2.072850 3.042280 2.416441 2.199459 2.522479 12 C 4.848662 4.948179 5.807113 2.528592 2.725305 13 C 5.642781 5.552948 6.619520 3.545059 3.892211 14 H 6.619520 6.484107 7.620986 4.422277 4.598962 15 H 5.552948 5.375618 6.484107 3.833339 4.427263 16 H 5.351815 5.522764 6.301193 2.870725 2.635932 6 7 8 9 10 6 H 0.000000 7 C 2.163275 0.000000 8 H 2.484549 1.083621 0.000000 9 H 3.049733 1.086881 1.752461 0.000000 10 C 2.141499 2.528592 2.768182 2.725305 0.000000 11 H 3.076368 2.870725 3.214375 2.635932 1.077036 12 C 2.768182 1.508829 2.141499 2.135198 3.863254 13 C 3.471173 2.504589 2.638463 3.217973 4.848662 14 H 4.285924 3.485868 3.709272 4.120207 5.807113 15 H 3.648416 2.762119 2.449536 3.537507 4.948179 16 H 3.214375 2.199459 3.076368 2.522479 4.247092 11 12 13 14 15 11 H 0.000000 12 C 4.247092 0.000000 13 C 5.351815 1.316112 0.000000 14 H 6.301193 2.091829 1.073384 0.000000 15 H 5.522764 2.092305 1.074589 1.824856 0.000000 16 H 4.507497 1.077036 2.072850 2.416441 3.042280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051648 2.820918 0.617345 2 1 0 -0.602726 2.619358 1.517583 3 1 0 0.407288 3.788664 0.546657 4 6 0 -0.549987 0.547770 -0.308627 5 1 0 -1.187563 0.403115 -1.176890 6 1 0 -1.165652 0.429536 0.575235 7 6 0 0.549987 -0.547770 -0.308627 8 1 0 1.165652 -0.429536 0.575235 9 1 0 1.187563 -0.403115 -1.176890 10 6 0 0.051648 1.930936 -0.346716 11 1 0 0.612987 2.168785 -1.234598 12 6 0 -0.051648 -1.930936 -0.346716 13 6 0 0.051648 -2.820918 0.617345 14 1 0 -0.407288 -3.788664 0.546657 15 1 0 0.602726 -2.619358 1.517583 16 1 0 -0.612987 -2.168785 -1.234598 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4164976 1.4219890 1.3774951 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -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 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51608 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39352 0.43973 0.51376 0.52703 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86230 0.89315 0.93990 Alpha virt. eigenvalues -- 0.94997 0.97508 0.99923 1.01453 1.02000 Alpha virt. eigenvalues -- 1.08620 1.10571 1.12084 1.12152 1.12706 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45481 1.47157 1.62023 1.64190 1.73399 Alpha virt. eigenvalues -- 1.73434 1.79837 1.99835 2.14842 2.23388 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194359 0.399769 0.396082 -0.079764 0.000964 0.001736 2 H 0.399769 0.468201 -0.021613 -0.001869 0.000058 0.002200 3 H 0.396082 -0.021613 0.466462 0.002631 -0.000062 0.000057 4 C -0.079764 -0.001869 0.002631 5.464878 0.385500 0.389216 5 H 0.000964 0.000058 -0.000062 0.385500 0.512170 -0.022512 6 H 0.001736 0.002200 0.000057 0.389216 -0.022512 0.488025 7 C 0.000821 0.000055 -0.000068 0.233684 -0.050096 -0.042657 8 H 0.000842 0.000054 -0.000009 -0.042657 0.003074 -0.001120 9 H 0.000193 0.000004 0.000000 -0.050096 -0.000964 0.003074 10 C 0.545293 -0.054733 -0.051326 0.272566 -0.048106 -0.047376 11 H -0.040748 0.002314 -0.002133 -0.040297 -0.000487 0.002134 12 C -0.000035 -0.000002 0.000001 -0.081857 0.000339 0.000414 13 C 0.000000 0.000000 0.000000 0.000821 0.000193 0.000842 14 H 0.000000 0.000000 0.000000 -0.000068 0.000000 -0.000009 15 H 0.000000 0.000000 0.000000 0.000055 0.000004 0.000054 16 H 0.000000 0.000000 0.000000 -0.000070 0.001577 0.000191 7 8 9 10 11 12 1 C 0.000821 0.000842 0.000193 0.545293 -0.040748 -0.000035 2 H 0.000055 0.000054 0.000004 -0.054733 0.002314 -0.000002 3 H -0.000068 -0.000009 0.000000 -0.051326 -0.002133 0.000001 4 C 0.233684 -0.042657 -0.050096 0.272566 -0.040297 -0.081857 5 H -0.050096 0.003074 -0.000964 -0.048106 -0.000487 0.000339 6 H -0.042657 -0.001120 0.003074 -0.047376 0.002134 0.000414 7 C 5.464878 0.389216 0.385500 -0.081857 -0.000070 0.272566 8 H 0.389216 0.488025 -0.022512 0.000414 0.000191 -0.047376 9 H 0.385500 -0.022512 0.512170 0.000339 0.001577 -0.048106 10 C -0.081857 0.000414 0.000339 5.269489 0.397885 0.004570 11 H -0.000070 0.000191 0.001577 0.397885 0.460075 -0.000063 12 C 0.272566 -0.047376 -0.048106 0.004570 -0.000063 5.269489 13 C -0.079764 0.001736 0.000964 -0.000035 0.000000 0.545293 14 H 0.002631 0.000057 -0.000062 0.000001 0.000000 -0.051326 15 H -0.001869 0.002200 0.000058 -0.000002 0.000000 -0.054733 16 H -0.040297 0.002134 -0.000487 -0.000063 0.000002 0.397885 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 0.000821 -0.000068 0.000055 -0.000070 5 H 0.000193 0.000000 0.000004 0.001577 6 H 0.000842 -0.000009 0.000054 0.000191 7 C -0.079764 0.002631 -0.001869 -0.040297 8 H 0.001736 0.000057 0.002200 0.002134 9 H 0.000964 -0.000062 0.000058 -0.000487 10 C -0.000035 0.000001 -0.000002 -0.000063 11 H 0.000000 0.000000 0.000000 0.000002 12 C 0.545293 -0.051326 -0.054733 0.397885 13 C 5.194359 0.396082 0.399769 -0.040748 14 H 0.396082 0.466462 -0.021613 -0.002133 15 H 0.399769 -0.021613 0.468201 0.002314 16 H -0.040748 -0.002133 0.002314 0.460075 Mulliken charges: 1 1 C -0.419511 2 H 0.205563 3 H 0.209979 4 C -0.452672 5 H 0.218349 6 H 0.225731 7 C -0.452672 8 H 0.225731 9 H 0.218349 10 C -0.207061 11 H 0.219622 12 C -0.207061 13 C -0.419511 14 H 0.209979 15 H 0.205563 16 H 0.219622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C -0.008592 7 C -0.008592 10 C 0.012561 12 C 0.012561 13 C -0.003969 Electronic spatial extent (au): = 894.9610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2023 Tot= 0.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7754 YY= -39.1222 ZZ= -37.1312 XY= 1.8384 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7658 YY= -0.1126 ZZ= 1.8784 XY= 1.8384 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0830 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5296 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6130 XYZ= -5.1257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3793 YYYY= -982.8543 ZZZZ= -120.6272 XXXY= 10.8369 XXXZ= 0.0000 YYYX= 48.9350 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2109 XXZZ= -33.6237 YYZZ= -185.2741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9522 N-N= 2.132961563889D+02 E-N=-9.647729772955D+02 KE= 2.312828853736D+02 Symmetry A KE= 1.169397791058D+02 Symmetry B KE= 1.143431062678D+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, 0.0023877255,2.8213892814,0.6181434116\H,-0.5524493262,2.630421395,1.5 183814735\H,0.4797738417,3.7801686889,0.5474554004\C,-0.5393952623,0.5 582030559,-0.3078279479\H,-1.1796247046,0.4257848736,-1.1760913057\H,- 1.1572120865,0.4517817166,0.5760338526\C,0.5393952623,-0.5582030559,-0 .3078279479\H,1.1572120865,-0.4517817166,0.5760338526\H,1.1796247046,- 0.4257848736,-1.1760913057\C,0.0886196506,1.9295929205,-0.3459176247\H ,0.6544107596,2.156647514,-1.2337989698\C,-0.0886196506,-1.9295929205, -0.3459176247\C,-0.0023877255,-2.8213892814,0.6181434116\H,-0.47977384 17,-3.7801686889,0.5474554004\H,0.5524493262,-2.630421395,1.5183814735 \H,-0.6544107596,-2.156647514,-1.2337989698\\Version=EM64M-G09RevD.01\ State=1-A\HF=-231.6926024\RMSD=7.505e-09\RMSF=5.418e-06\Dipole=0.,0.,- 0.0795955\Quadrupole=-1.2600251,-0.1365299,1.396555,1.3893586,0.,0.\PG =C02 [X(C6H10)]\\@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 0 minutes 16.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 17:06:26 2014.