Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=C:\G09W\gauche 2 react.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4685 1.46003 -0.10994 C -0.15031 0.7607 1.07454 C 0.15031 -0.7607 1.07454 C -0.4685 -1.46003 -0.10994 C 0.19134 -2.18677 -0.98596 C -0.19134 2.18677 -0.98596 H -0.24628 -1.18857 1.99168 H -1.22368 0.91865 1.07919 H 0.24628 1.18857 1.99168 H 1.53272 1.33368 -0.215 H -1.53272 -1.33368 -0.215 H 0.30155 2.66515 -1.81067 H 1.22368 -0.91865 1.07919 H -0.30155 -2.66515 -1.81067 H 1.25383 -2.33207 -0.91705 H -1.25383 2.33207 -0.91705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 estimate D2E/DX2 ! ! R2 R(1,6) 1.3157 estimate D2E/DX2 ! ! R3 R(1,10) 1.0768 estimate D2E/DX2 ! ! R4 R(2,3) 1.5508 estimate D2E/DX2 ! ! R5 R(2,8) 1.0849 estimate D2E/DX2 ! ! R6 R(2,9) 1.087 estimate D2E/DX2 ! ! R7 R(3,4) 1.5083 estimate D2E/DX2 ! ! R8 R(3,7) 1.087 estimate D2E/DX2 ! ! R9 R(3,13) 1.0849 estimate D2E/DX2 ! ! R10 R(4,5) 1.3157 estimate D2E/DX2 ! ! R11 R(4,11) 1.0768 estimate D2E/DX2 ! ! R12 R(5,14) 1.0733 estimate D2E/DX2 ! ! R13 R(5,15) 1.0746 estimate D2E/DX2 ! ! R14 R(6,12) 1.0733 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.9762 estimate D2E/DX2 ! ! A2 A(2,1,10) 115.3202 estimate D2E/DX2 ! ! A3 A(6,1,10) 119.7037 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.0445 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.9843 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.2937 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.5481 estimate D2E/DX2 ! ! A8 A(3,2,9) 108.3872 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.4607 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.0445 estimate D2E/DX2 ! ! A11 A(2,3,7) 108.3872 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.5481 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.2937 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.9843 estimate D2E/DX2 ! ! A15 A(7,3,13) 107.4607 estimate D2E/DX2 ! ! A16 A(3,4,5) 124.9762 estimate D2E/DX2 ! ! A17 A(3,4,11) 115.3202 estimate D2E/DX2 ! ! A18 A(5,4,11) 119.7037 estimate D2E/DX2 ! ! A19 A(4,5,14) 121.8375 estimate D2E/DX2 ! ! A20 A(4,5,15) 121.862 estimate D2E/DX2 ! ! A21 A(14,5,15) 116.3004 estimate D2E/DX2 ! ! A22 A(1,6,12) 121.8375 estimate D2E/DX2 ! ! A23 A(1,6,16) 121.862 estimate D2E/DX2 ! ! A24 A(12,6,16) 116.3004 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 123.9338 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 1.8354 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -115.9125 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -56.1083 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -178.2066 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 64.0454 estimate D2E/DX2 ! ! D7 D(2,1,6,12) 179.842 estimate D2E/DX2 ! ! D8 D(2,1,6,16) -0.3314 estimate D2E/DX2 ! ! D9 D(10,1,6,12) -0.1142 estimate D2E/DX2 ! ! D10 D(10,1,6,16) 179.7124 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -64.1732 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 175.1462 estimate D2E/DX2 ! ! D13 D(1,2,3,13) 58.1739 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 58.1739 estimate D2E/DX2 ! ! D15 D(8,2,3,7) -62.5067 estimate D2E/DX2 ! ! D16 D(8,2,3,13) -179.479 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 175.1462 estimate D2E/DX2 ! ! D18 D(9,2,3,7) 54.4656 estimate D2E/DX2 ! ! D19 D(9,2,3,13) -62.5067 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 123.9338 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -56.1083 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -115.9125 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 64.0454 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 1.8354 estimate D2E/DX2 ! ! D25 D(13,3,4,11) -178.2066 estimate D2E/DX2 ! ! D26 D(3,4,5,14) 179.842 estimate D2E/DX2 ! ! D27 D(3,4,5,15) -0.3314 estimate D2E/DX2 ! ! D28 D(11,4,5,14) -0.1142 estimate D2E/DX2 ! ! D29 D(11,4,5,15) 179.7124 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 0.468503 1.460033 -0.109943 2 6 0 -0.150312 0.760704 1.074542 3 6 0 0.150312 -0.760704 1.074542 4 6 0 -0.468503 -1.460033 -0.109943 5 6 0 0.191341 -2.186774 -0.985958 6 6 0 -0.191341 2.186774 -0.985958 7 1 0 -0.246279 -1.188566 1.991678 8 1 0 -1.223684 0.918648 1.079191 9 1 0 0.246279 1.188566 1.991678 10 1 0 1.532718 1.333683 -0.214996 11 1 0 -1.532718 -1.333683 -0.214996 12 1 0 0.301551 2.665148 -1.810672 13 1 0 1.223684 -0.918648 1.079191 14 1 0 -0.301551 -2.665148 -1.810672 15 1 0 1.253830 -2.332072 -0.917047 16 1 0 -1.253830 2.332072 -0.917047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508309 0.000000 3 C 2.536912 1.550825 0.000000 4 C 3.066718 2.536912 1.508309 0.000000 5 C 3.760774 3.612480 2.506196 1.315656 0.000000 6 C 1.315656 2.506196 3.612480 3.760774 4.390258 7 H 3.455835 2.156386 1.086963 2.130701 3.170843 8 H 2.137903 1.084941 2.169818 2.764500 3.988832 9 H 2.130701 1.086963 2.156386 3.455835 4.501361 10 H 1.076827 2.196316 2.821421 3.438135 3.845424 11 H 3.438135 2.821421 2.196316 1.076827 2.072324 12 H 2.091090 3.486481 4.481495 4.527977 4.922747 13 H 2.764500 2.169818 1.084941 2.137903 2.634144 14 H 4.527977 4.481495 3.486481 2.091090 1.073284 15 H 3.955783 3.937424 2.766474 2.092439 1.074589 16 H 2.092439 2.766474 3.937424 3.955783 4.744811 6 7 8 9 10 6 C 0.000000 7 H 4.501361 0.000000 8 H 2.634144 2.495657 0.000000 9 H 3.170843 2.427627 1.751080 0.000000 10 H 2.072324 3.794204 3.073260 2.558397 0.000000 11 H 3.845424 2.558397 2.615992 3.794204 4.063464 12 H 1.073284 5.441424 3.705120 4.079364 2.415524 13 H 3.988832 1.751080 3.060272 2.495657 2.615992 14 H 4.922747 4.079364 4.695235 5.441424 4.679890 15 H 4.744811 3.466787 4.548650 4.676615 3.742781 16 H 1.074589 4.676615 2.446148 3.466787 3.042122 11 12 13 14 15 11 H 0.000000 12 H 4.679890 0.000000 13 H 3.073260 4.695235 0.000000 14 H 2.415524 5.364306 3.705120 0.000000 15 H 3.042122 5.165037 2.446148 1.824477 0.000000 16 H 3.742781 1.824477 4.548650 5.165037 5.295526 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 0.256685 1.511722 -0.109943 2 6 0 -0.256685 0.731695 1.074542 3 6 0 0.256685 -0.731695 1.074542 4 6 0 -0.256685 -1.511722 -0.109943 5 6 0 0.499564 -2.137528 -0.985958 6 6 0 -0.499564 2.137528 -0.985958 7 1 0 -0.075211 -1.211481 1.991678 8 1 0 -1.341608 0.735802 1.079191 9 1 0 0.075211 1.211481 1.991678 10 1 0 1.328063 1.537591 -0.214996 11 1 0 -1.328063 -1.537591 -0.214996 12 1 0 -0.079504 2.680975 -1.810672 13 1 0 1.341608 -0.735802 1.079191 14 1 0 0.079504 -2.680975 -1.810672 15 1 0 1.571920 -2.130661 -0.917047 16 1 0 -1.571920 2.130661 -0.917047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448220 2.1864053 1.7837912 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7353015437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55352 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94784 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97846 2.18682 2.25559 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266724 0.267087 -0.090287 0.001765 0.000696 0.549004 2 C 0.267087 5.458624 0.248411 -0.090287 0.000848 -0.078343 3 C -0.090287 0.248411 5.458624 0.267087 -0.078343 0.000848 4 C 0.001765 -0.090287 0.267087 5.266724 0.549004 0.000696 5 C 0.000696 0.000848 -0.078343 0.549004 5.187662 -0.000064 6 C 0.549004 -0.078343 0.000848 0.000696 -0.000064 5.187662 7 H 0.003922 -0.045029 0.387700 -0.048812 0.000533 -0.000049 8 H -0.050525 0.391220 -0.041203 -0.001258 0.000080 0.001954 9 H -0.048812 0.387700 -0.045029 0.003922 -0.000049 0.000533 10 H 0.398152 -0.041258 -0.000404 0.000186 0.000060 -0.040210 11 H 0.000186 -0.000404 -0.041258 0.398152 -0.040210 0.000060 12 H -0.051148 0.002631 -0.000071 0.000006 0.000004 0.396375 13 H -0.001258 -0.041203 0.391220 -0.050525 0.001954 0.000080 14 H 0.000006 -0.000071 0.002631 -0.051148 0.396375 0.000004 15 H 0.000027 0.000001 -0.001964 -0.055068 0.399978 0.000000 16 H -0.055068 -0.001964 0.000001 0.000027 0.000000 0.399978 7 8 9 10 11 12 1 C 0.003922 -0.050525 -0.048812 0.398152 0.000186 -0.051148 2 C -0.045029 0.391220 0.387700 -0.041258 -0.000404 0.002631 3 C 0.387700 -0.041203 -0.045029 -0.000404 -0.041258 -0.000071 4 C -0.048812 -0.001258 0.003922 0.000186 0.398152 0.000006 5 C 0.000533 0.000080 -0.000049 0.000060 -0.040210 0.000004 6 C -0.000049 0.001954 0.000533 -0.040210 0.000060 0.396375 7 H 0.503818 -0.001294 -0.001409 -0.000024 -0.000154 0.000001 8 H -0.001294 0.501010 -0.023225 0.002267 0.001945 0.000056 9 H -0.001409 -0.023225 0.503818 -0.000154 -0.000024 -0.000064 10 H -0.000024 0.002267 -0.000154 0.461024 0.000019 -0.002165 11 H -0.000154 0.001945 -0.000024 0.000019 0.461024 0.000001 12 H 0.000001 0.000056 -0.000064 -0.002165 0.000001 0.467185 13 H -0.023225 0.002908 -0.001294 0.001945 0.002267 0.000001 14 H -0.000064 0.000001 0.000001 0.000001 -0.002165 0.000000 15 H 0.000080 0.000004 0.000000 0.000028 0.002328 0.000000 16 H 0.000000 0.002358 0.000080 0.002328 0.000028 -0.021816 13 14 15 16 1 C -0.001258 0.000006 0.000027 -0.055068 2 C -0.041203 -0.000071 0.000001 -0.001964 3 C 0.391220 0.002631 -0.001964 0.000001 4 C -0.050525 -0.051148 -0.055068 0.000027 5 C 0.001954 0.396375 0.399978 0.000000 6 C 0.000080 0.000004 0.000000 0.399978 7 H -0.023225 -0.000064 0.000080 0.000000 8 H 0.002908 0.000001 0.000004 0.002358 9 H -0.001294 0.000001 0.000000 0.000080 10 H 0.001945 0.000001 0.000028 0.002328 11 H 0.002267 -0.002165 0.002328 0.000028 12 H 0.000001 0.000000 0.000000 -0.021816 13 H 0.501010 0.000056 0.002358 0.000004 14 H 0.000056 0.467185 -0.021816 0.000000 15 H 0.002358 -0.021816 0.472000 0.000000 16 H 0.000004 0.000000 0.000000 0.472000 Mulliken charges: 1 1 C -0.190471 2 C -0.457962 3 C -0.457962 4 C -0.190471 5 C -0.418527 6 C -0.418527 7 H 0.224007 8 H 0.213699 9 H 0.224007 10 H 0.218205 11 H 0.218205 12 H 0.209005 13 H 0.213699 14 H 0.209005 15 H 0.202045 16 H 0.202045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027734 2 C -0.020257 3 C -0.020257 4 C 0.027734 5 C -0.007477 6 C -0.007477 Electronic spatial extent (au): = 735.8556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3804 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3020 YY= -41.8004 ZZ= -38.3907 XY= 0.1597 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5291 YY= -2.9694 ZZ= 0.4403 XY= 0.1597 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9287 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1584 XYZ= 0.7348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9649 YYYY= -702.8959 ZZZZ= -250.2899 XXXY= 34.7294 XXXZ= 0.0000 YYYX= 40.9952 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1898 XXZZ= -62.3051 YYZZ= -134.0373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5271 N-N= 2.187353015437D+02 E-N=-9.757216022002D+02 KE= 2.312792613370D+02 Symmetry A KE= 1.166988548211D+02 Symmetry B KE= 1.145804065159D+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 0.000000657 -0.000002473 0.000001188 2 6 -0.000000550 -0.000006005 0.000002142 3 6 0.000000550 0.000006005 0.000002142 4 6 -0.000000657 0.000002473 0.000001188 5 6 0.000003738 0.000002040 0.000000428 6 6 -0.000003738 -0.000002040 0.000000428 7 1 -0.000000510 -0.000003642 -0.000005017 8 1 -0.000001839 0.000005626 -0.000003668 9 1 0.000000510 0.000003642 -0.000005017 10 1 0.000000236 -0.000001625 0.000006522 11 1 -0.000000236 0.000001625 0.000006522 12 1 -0.000001743 -0.000000141 -0.000001755 13 1 0.000001839 -0.000005626 -0.000003668 14 1 0.000001743 0.000000141 -0.000001755 15 1 -0.000000115 -0.000003498 0.000000160 16 1 0.000000115 0.000003498 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006522 RMS 0.000003014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008262 RMS 0.000003285 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 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31521 0.31521 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.22D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85029 -0.00001 0.00000 -0.00003 -0.00003 2.85026 R2 2.48623 0.00000 0.00000 0.00001 0.00001 2.48624 R3 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R4 2.93063 0.00000 0.00000 0.00001 0.00001 2.93064 R5 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R6 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R7 2.85029 -0.00001 0.00000 -0.00003 -0.00003 2.85026 R8 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R9 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R10 2.48623 0.00000 0.00000 0.00001 0.00001 2.48624 R11 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18124 A2 2.01272 -0.00001 0.00000 -0.00004 -0.00004 2.01268 A3 2.08922 0.00001 0.00000 0.00004 0.00004 2.08927 A4 1.95555 -0.00001 0.00000 -0.00003 -0.00003 1.95552 A5 1.91959 0.00000 0.00000 -0.00004 -0.00004 1.91955 A6 1.90754 0.00000 0.00000 -0.00003 -0.00003 1.90750 A7 1.91197 0.00001 0.00000 0.00005 0.00005 1.91202 A8 1.89171 0.00000 0.00000 0.00004 0.00004 1.89176 A9 1.87554 0.00000 0.00000 0.00001 0.00001 1.87556 A10 1.95555 -0.00001 0.00000 -0.00003 -0.00003 1.95552 A11 1.89171 0.00000 0.00000 0.00004 0.00004 1.89176 A12 1.91197 0.00001 0.00000 0.00005 0.00005 1.91202 A13 1.90754 0.00000 0.00000 -0.00003 -0.00003 1.90750 A14 1.91959 0.00000 0.00000 -0.00004 -0.00004 1.91955 A15 1.87554 0.00000 0.00000 0.00001 0.00001 1.87556 A16 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18124 A17 2.01272 -0.00001 0.00000 -0.00004 -0.00004 2.01268 A18 2.08922 0.00001 0.00000 0.00004 0.00004 2.08927 A19 2.12647 0.00000 0.00000 0.00001 0.00001 2.12647 A20 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A21 2.02982 0.00000 0.00000 -0.00002 -0.00002 2.02981 A22 2.12647 0.00000 0.00000 0.00001 0.00001 2.12647 A23 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A24 2.02982 0.00000 0.00000 -0.00002 -0.00002 2.02981 D1 2.16305 0.00000 0.00000 0.00002 0.00002 2.16307 D2 0.03203 0.00000 0.00000 0.00001 0.00001 0.03204 D3 -2.02305 0.00000 0.00000 0.00004 0.00004 -2.02302 D4 -0.97927 0.00000 0.00000 0.00000 0.00000 -0.97927 D5 -3.11029 0.00000 0.00000 -0.00001 -0.00001 -3.11030 D6 1.11780 0.00000 0.00000 0.00002 0.00002 1.11782 D7 3.13884 0.00000 0.00000 0.00003 0.00003 3.13886 D8 -0.00578 0.00000 0.00000 0.00007 0.00007 -0.00571 D9 -0.00199 0.00000 0.00000 0.00005 0.00005 -0.00195 D10 3.13657 0.00000 0.00000 0.00009 0.00009 3.13666 D11 -1.12003 0.00000 0.00000 0.00005 0.00005 -1.11998 D12 3.05688 0.00000 0.00000 0.00008 0.00008 3.05696 D13 1.01533 0.00000 0.00000 0.00001 0.00001 1.01534 D14 1.01533 0.00000 0.00000 0.00001 0.00001 1.01534 D15 -1.09095 0.00000 0.00000 0.00004 0.00004 -1.09090 D16 -3.13250 -0.00001 0.00000 -0.00003 -0.00003 -3.13252 D17 3.05688 0.00000 0.00000 0.00008 0.00008 3.05696 D18 0.95060 0.00001 0.00000 0.00011 0.00011 0.95072 D19 -1.09095 0.00000 0.00000 0.00004 0.00004 -1.09090 D20 2.16305 0.00000 0.00000 0.00002 0.00002 2.16307 D21 -0.97927 0.00000 0.00000 0.00000 0.00000 -0.97927 D22 -2.02305 0.00000 0.00000 0.00004 0.00004 -2.02302 D23 1.11780 0.00000 0.00000 0.00002 0.00002 1.11782 D24 0.03203 0.00000 0.00000 0.00001 0.00001 0.03204 D25 -3.11029 0.00000 0.00000 -0.00001 -0.00001 -3.11030 D26 3.13884 0.00000 0.00000 0.00003 0.00003 3.13886 D27 -0.00578 0.00000 0.00000 0.00007 0.00007 -0.00571 D28 -0.00199 0.00000 0.00000 0.00005 0.00005 -0.00195 D29 3.13657 0.00000 0.00000 0.00009 0.00009 3.13666 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.904181D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5508 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0849 -DE/DX = 0.0 ! ! R6 R(2,9) 1.087 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5083 -DE/DX = 0.0 ! ! R8 R(3,7) 1.087 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0849 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0768 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0733 -DE/DX = 0.0 ! ! R13 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0733 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.9762 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.3202 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.7037 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.0445 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.9843 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.2937 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5481 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.3872 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.4607 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.0445 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.3872 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.5481 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.2937 -DE/DX = 0.0 ! ! A14 A(4,3,13) 109.9843 -DE/DX = 0.0 ! ! A15 A(7,3,13) 107.4607 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.9762 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.3202 -DE/DX = 0.0 ! ! A18 A(5,4,11) 119.7037 -DE/DX = 0.0 ! ! A19 A(4,5,14) 121.8375 -DE/DX = 0.0 ! ! A20 A(4,5,15) 121.862 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3004 -DE/DX = 0.0 ! ! A22 A(1,6,12) 121.8375 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.862 -DE/DX = 0.0 ! ! A24 A(12,6,16) 116.3004 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 123.9338 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 1.8354 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -115.9125 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -56.1083 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -178.2066 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 64.0454 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) 179.842 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) -0.3314 -DE/DX = 0.0 ! ! D9 D(10,1,6,12) -0.1142 -DE/DX = 0.0 ! ! D10 D(10,1,6,16) 179.7124 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -64.1732 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 175.1462 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) 58.1739 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 58.1739 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -62.5067 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -179.479 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 175.1462 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) 54.4656 -DE/DX = 0.0 ! ! D19 D(9,2,3,13) -62.5067 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 123.9338 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -56.1083 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -115.9125 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 64.0454 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 1.8354 -DE/DX = 0.0 ! ! D25 D(13,3,4,11) -178.2066 -DE/DX = 0.0 ! ! D26 D(3,4,5,14) 179.842 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -0.3314 -DE/DX = 0.0 ! ! D28 D(11,4,5,14) -0.1142 -DE/DX = 0.0 ! ! D29 D(11,4,5,15) 179.7124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468503 1.460033 -0.109943 2 6 0 -0.150312 0.760704 1.074542 3 6 0 0.150312 -0.760704 1.074542 4 6 0 -0.468503 -1.460033 -0.109943 5 6 0 0.191341 -2.186774 -0.985958 6 6 0 -0.191341 2.186774 -0.985958 7 1 0 -0.246279 -1.188566 1.991678 8 1 0 -1.223684 0.918648 1.079191 9 1 0 0.246279 1.188566 1.991678 10 1 0 1.532718 1.333683 -0.214996 11 1 0 -1.532718 -1.333683 -0.214996 12 1 0 0.301551 2.665148 -1.810672 13 1 0 1.223684 -0.918648 1.079191 14 1 0 -0.301551 -2.665148 -1.810672 15 1 0 1.253830 -2.332072 -0.917047 16 1 0 -1.253830 2.332072 -0.917047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508309 0.000000 3 C 2.536912 1.550825 0.000000 4 C 3.066718 2.536912 1.508309 0.000000 5 C 3.760774 3.612480 2.506196 1.315656 0.000000 6 C 1.315656 2.506196 3.612480 3.760774 4.390258 7 H 3.455835 2.156386 1.086963 2.130701 3.170843 8 H 2.137903 1.084941 2.169818 2.764500 3.988832 9 H 2.130701 1.086963 2.156386 3.455835 4.501361 10 H 1.076827 2.196316 2.821421 3.438135 3.845424 11 H 3.438135 2.821421 2.196316 1.076827 2.072324 12 H 2.091090 3.486481 4.481495 4.527977 4.922747 13 H 2.764500 2.169818 1.084941 2.137903 2.634144 14 H 4.527977 4.481495 3.486481 2.091090 1.073284 15 H 3.955783 3.937424 2.766474 2.092439 1.074589 16 H 2.092439 2.766474 3.937424 3.955783 4.744811 6 7 8 9 10 6 C 0.000000 7 H 4.501361 0.000000 8 H 2.634144 2.495657 0.000000 9 H 3.170843 2.427627 1.751080 0.000000 10 H 2.072324 3.794204 3.073260 2.558397 0.000000 11 H 3.845424 2.558397 2.615992 3.794204 4.063464 12 H 1.073284 5.441424 3.705120 4.079364 2.415524 13 H 3.988832 1.751080 3.060272 2.495657 2.615992 14 H 4.922747 4.079364 4.695235 5.441424 4.679890 15 H 4.744811 3.466787 4.548650 4.676615 3.742781 16 H 1.074589 4.676615 2.446148 3.466787 3.042122 11 12 13 14 15 11 H 0.000000 12 H 4.679890 0.000000 13 H 3.073260 4.695235 0.000000 14 H 2.415524 5.364306 3.705120 0.000000 15 H 3.042122 5.165037 2.446148 1.824477 0.000000 16 H 3.742781 1.824477 4.548650 5.165037 5.295526 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 0.256685 1.511722 -0.109943 2 6 0 -0.256685 0.731695 1.074542 3 6 0 0.256685 -0.731695 1.074542 4 6 0 -0.256685 -1.511722 -0.109943 5 6 0 0.499564 -2.137528 -0.985958 6 6 0 -0.499564 2.137528 -0.985958 7 1 0 -0.075211 -1.211481 1.991678 8 1 0 -1.341608 0.735802 1.079191 9 1 0 0.075211 1.211481 1.991678 10 1 0 1.328063 1.537591 -0.214996 11 1 0 -1.328063 -1.537591 -0.214996 12 1 0 -0.079504 2.680975 -1.810672 13 1 0 1.341608 -0.735802 1.079191 14 1 0 0.079504 -2.680975 -1.810672 15 1 0 1.571920 -2.130661 -0.917047 16 1 0 -1.571920 2.130661 -0.917047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448220 2.1864053 1.7837912 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|YW10612|26-Feb-2 016|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.46850263,1.46003281,-0.10994262|C,-0.15031153, 0.76070405,1.07454211|C,0.15031153,-0.7607040498,1.0745421101|C,-0.468 50263,-1.46003281,-0.1099426197|C,0.19134135,-2.18677368,-0.98595827|C ,-0.19134135,2.1867736798,-0.9859582704|H,-0.24627913,-1.1885662,1.991 67764|H,-1.22368387,0.91864801,1.07919053|H,0.24627913,1.1885662004,1. 9916776398|H,1.53271839,1.33368286,-0.21499606|H,-1.53271839,-1.333682 86,-0.2149960597|H,0.30155122,2.66514767,-1.81067248|H,1.22368387,-0.9 186480098,1.0791905302|H,-0.30155122,-2.6651476703,-1.8106724795|H,1.2 5382981,-2.33207204,-0.91704699|H,-1.25382981,2.3320720398,-0.91704699 04||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.530e-009| RMSF=3.014e-006|Dipole=0.,0.,0.1496674|Quadrupole=1.8313996,-2.1587484 ,0.3273488,-0.4599895,0.,0.|PG=C02 [X(C6H10)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 02:03:20 2016.