Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gauche/Gau-1541.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/Gauche/" 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= 1565. 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=gauche_4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- GUACHE 1,5 HEXADIENE- OPT ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.16405 -2.75095 0.35627 H -0.34053 -3.34297 1.22992 H -0.29196 -3.18001 -0.61556 C 0.47549 -0.60564 -0.7768 C -0.47549 0.60564 -0.7768 H 0.29901 -1.19766 -1.65045 H 1.48922 -0.26322 -0.7768 H -1.48922 0.26322 -0.7768 H -0.29901 1.19766 -1.65045 C -0.22148 1.45771 0.48061 H -0.34939 1.02865 1.45243 C 0.16405 2.75095 0.35627 H 0.29196 3.18001 -0.61556 H 0.34053 3.34297 1.22992 C 0.22148 -1.45771 0.48061 H 0.34939 -1.02865 1.45243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.3552 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -180.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 60.0 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -60.0 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -180.0 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -179.9999 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 60.0 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -60.0 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -60.0 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -180.0 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 60.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 119.9999 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -60.0001 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -0.0001 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 179.9999 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -120.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 60.0 estimate D2E/DX2 ! ! D20 D(4,5,10,11) -60.0001 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 119.9999 estimate D2E/DX2 ! ! D22 D(8,5,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(8,5,10,12) -120.0 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 179.9999 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -0.0001 estimate D2E/DX2 ! ! D26 D(5,10,12,13) 0.0 estimate D2E/DX2 ! ! D27 D(5,10,12,14) 179.9998 estimate D2E/DX2 ! ! D28 D(11,10,12,13) -180.0 estimate D2E/DX2 ! ! D29 D(11,10,12,14) -0.0002 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 -0.164048 -2.750948 0.356265 2 1 0 -0.340533 -3.342968 1.229917 3 1 0 -0.291957 -3.180010 -0.615560 4 6 0 0.475495 -0.605644 -0.776797 5 6 0 -0.475495 0.605644 -0.776797 6 1 0 0.299007 -1.197662 -1.650448 7 1 0 1.489223 -0.263218 -0.776796 8 1 0 -1.489223 0.263218 -0.776796 9 1 0 -0.299007 1.197662 -1.650448 10 6 0 -0.221484 1.457708 0.480607 11 1 0 -0.349393 1.028646 1.452433 12 6 0 0.164048 2.750948 0.356265 13 1 0 0.291957 3.180010 -0.615560 14 1 0 0.340533 3.342968 1.229917 15 6 0 0.221484 -1.457708 0.480607 16 1 0 0.349393 -1.028646 1.452433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 3.490808 2.691159 0.000000 5 C 3.556339 4.431326 3.793529 1.540000 0.000000 6 H 2.579538 3.647992 2.312993 1.070000 2.148263 7 H 3.194673 4.106064 3.421443 1.070000 2.148263 8 H 3.482114 4.283802 3.649008 2.148263 1.070000 9 H 4.431325 5.377318 4.498340 2.148263 1.070000 10 C 4.210884 4.860259 4.766023 2.514809 1.540000 11 H 3.939704 4.377281 4.689635 2.884581 2.272509 12 C 5.511671 6.176866 6.027326 3.556339 2.509019 13 H 6.027326 6.808456 6.386769 3.793529 2.691159 14 H 6.176866 6.720534 6.808456 4.431326 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 2.425200 3.052261 2.272509 2.884581 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.468847 3.024611 0.000000 9 H 2.468846 2.468847 1.747303 0.000000 10 C 3.444314 2.732978 2.148262 2.148263 0.000000 11 H 3.873596 3.165262 2.618120 3.107890 1.070000 12 C 4.431325 3.482114 3.194673 2.579538 1.355200 13 H 4.498340 3.649008 3.421443 2.312993 2.105120 14 H 5.377318 4.283802 4.106064 3.647992 2.105120 15 C 2.148263 2.148262 2.732978 3.444314 2.948876 16 H 3.107890 2.618120 3.165262 3.873596 2.729890 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 H 3.052261 1.070000 0.000000 14 H 2.425200 1.070000 1.853294 0.000000 15 C 2.729890 4.210884 4.766023 4.860259 0.000000 16 H 2.172729 3.939704 4.689635 4.377281 1.070000 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 0.628702 2.683163 -0.356265 2 1 0 0.628705 3.300928 -1.229917 3 1 0 0.628702 3.130885 0.615560 4 6 0 0.628703 0.444560 0.776797 5 6 0 -0.628703 -0.444560 0.776797 6 1 0 0.628703 1.062324 1.650448 7 1 0 1.502354 -0.173205 0.776796 8 1 0 -1.502354 0.173205 0.776796 9 1 0 -0.628703 -1.062324 1.650448 10 6 0 -0.628703 -1.333679 -0.480607 11 1 0 -0.628703 -0.885957 -1.452433 12 6 0 -0.628702 -2.683163 -0.356265 13 1 0 -0.628702 -3.130885 0.615560 14 1 0 -0.628705 -3.300928 -1.229917 15 6 0 0.628703 1.333679 -0.480607 16 1 0 0.628703 0.885957 -1.452433 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0321626 1.6731599 1.5438520 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 216.0421624351 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= 7.55D-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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (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) = -231.682097292 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17783 -11.17779 -11.16574 -11.16558 -11.16112 Alpha occ. eigenvalues -- -11.16112 -1.09613 -1.03916 -0.97103 -0.85817 Alpha occ. eigenvalues -- -0.78257 -0.74083 -0.65597 -0.63814 -0.60821 Alpha occ. eigenvalues -- -0.56706 -0.54957 -0.53228 -0.52655 -0.46678 Alpha occ. eigenvalues -- -0.46521 -0.36209 -0.34669 Alpha virt. eigenvalues -- 0.17571 0.18603 0.27703 0.29518 0.30891 Alpha virt. eigenvalues -- 0.32829 0.32984 0.34758 0.35979 0.38329 Alpha virt. eigenvalues -- 0.38670 0.41162 0.44340 0.48011 0.52954 Alpha virt. eigenvalues -- 0.55982 0.60015 0.85934 0.91654 0.95038 Alpha virt. eigenvalues -- 0.95455 0.98843 1.01623 1.01801 1.02027 Alpha virt. eigenvalues -- 1.09190 1.09327 1.09536 1.09969 1.12032 Alpha virt. eigenvalues -- 1.19930 1.22529 1.24952 1.30878 1.33561 Alpha virt. eigenvalues -- 1.36090 1.37916 1.40378 1.43093 1.43874 Alpha virt. eigenvalues -- 1.44528 1.47081 1.62067 1.67414 1.68956 Alpha virt. eigenvalues -- 1.74782 1.77373 2.00104 2.07192 2.33535 Alpha virt. eigenvalues -- 2.48530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208515 0.394054 0.399609 -0.083422 0.001762 0.000568 2 H 0.394054 0.465407 -0.018817 0.002665 -0.000082 0.000100 3 H 0.399609 -0.018817 0.462667 -0.001920 0.000055 0.002161 4 C -0.083422 0.002665 -0.001920 5.455652 0.237738 0.393113 5 C 0.001762 -0.000082 0.000055 0.237738 5.455652 -0.040760 6 H 0.000568 0.000100 0.002161 0.393113 -0.040760 0.487298 7 H 0.000937 -0.000062 0.000093 0.381497 -0.047704 -0.021142 8 H 0.001009 -0.000010 0.000048 -0.047704 0.381497 -0.000841 9 H -0.000048 0.000001 -0.000002 -0.040760 0.393113 -0.001704 10 C 0.000175 0.000002 -0.000002 -0.096428 0.280878 0.004042 11 H 0.000109 -0.000004 0.000000 -0.001349 -0.031245 -0.000022 12 C -0.000001 0.000000 0.000000 0.001762 -0.083422 -0.000048 13 H 0.000000 0.000000 0.000000 0.000055 -0.001920 -0.000002 14 H 0.000000 0.000000 0.000000 -0.000082 0.002665 0.000001 15 C 0.535519 -0.051995 -0.053606 0.280878 -0.096428 -0.046054 16 H -0.038801 -0.001082 0.001948 -0.031245 -0.001349 0.001612 7 8 9 10 11 12 1 C 0.000937 0.001009 -0.000048 0.000175 0.000109 -0.000001 2 H -0.000062 -0.000010 0.000001 0.000002 -0.000004 0.000000 3 H 0.000093 0.000048 -0.000002 -0.000002 0.000000 0.000000 4 C 0.381497 -0.047704 -0.040760 -0.096428 -0.001349 0.001762 5 C -0.047704 0.381497 0.393113 0.280878 -0.031245 -0.083422 6 H -0.021142 -0.000841 -0.001704 0.004042 -0.000022 -0.000048 7 H 0.496890 0.003478 -0.000841 0.000263 0.000322 0.001009 8 H 0.003478 0.496890 -0.021142 -0.046222 0.000079 0.000937 9 H -0.000841 -0.021142 0.487298 -0.046054 0.001612 0.000568 10 C 0.000263 -0.046222 -0.046054 5.306914 0.396453 0.535519 11 H 0.000322 0.000079 0.001612 0.396453 0.443555 -0.038801 12 C 0.001009 0.000937 0.000568 0.535519 -0.038801 5.208515 13 H 0.000048 0.000093 0.002161 -0.053606 0.001948 0.399609 14 H -0.000010 -0.000062 0.000100 -0.051995 -0.001082 0.394054 15 C -0.046222 0.000263 0.004042 -0.004507 0.001004 0.000175 16 H 0.000079 0.000322 -0.000022 0.001004 0.001183 0.000109 13 14 15 16 1 C 0.000000 0.000000 0.535519 -0.038801 2 H 0.000000 0.000000 -0.051995 -0.001082 3 H 0.000000 0.000000 -0.053606 0.001948 4 C 0.000055 -0.000082 0.280878 -0.031245 5 C -0.001920 0.002665 -0.096428 -0.001349 6 H -0.000002 0.000001 -0.046054 0.001612 7 H 0.000048 -0.000010 -0.046222 0.000079 8 H 0.000093 -0.000062 0.000263 0.000322 9 H 0.002161 0.000100 0.004042 -0.000022 10 C -0.053606 -0.051995 -0.004507 0.001004 11 H 0.001948 -0.001082 0.001004 0.001183 12 C 0.399609 0.394054 0.000175 0.000109 13 H 0.462667 -0.018817 -0.000002 0.000000 14 H -0.018817 0.465407 0.000002 -0.000004 15 C -0.000002 0.000002 5.306914 0.396453 16 H 0.000000 -0.000004 0.396453 0.443555 Mulliken charges: 1 1 C -0.419984 2 H 0.209823 3 H 0.207767 4 C -0.450452 5 C -0.450452 6 H 0.221680 7 H 0.231363 8 H 0.231363 9 H 0.221680 10 C -0.226435 11 H 0.226238 12 C -0.419984 13 H 0.207767 14 H 0.209823 15 C -0.226435 16 H 0.226238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002394 4 C 0.002591 5 C 0.002591 10 C -0.000197 12 C -0.002394 15 C -0.000197 Electronic spatial extent (au): = 813.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1570 Tot= 0.1570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8648 YY= -38.3584 ZZ= -36.0042 XY= -0.6385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7890 YY= 0.7174 ZZ= 3.0716 XY= -0.6385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9768 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0224 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9333 XYZ= 0.2103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.8253 YYYY= -776.1416 ZZZZ= -151.0921 XXXY= -130.2071 XXXZ= 0.0000 YYYX= -105.3304 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.9665 XXZZ= -53.6581 YYZZ= -145.4250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -33.4437 N-N= 2.160421624351D+02 E-N=-9.701433800632D+02 KE= 2.311260852925D+02 Symmetry A KE= 1.165801771628D+02 Symmetry B KE= 1.145459081297D+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 0.014354391 0.050796252 0.012300021 2 1 -0.001972657 -0.005299174 -0.001284870 3 1 -0.001191461 -0.005047624 0.000376269 4 6 -0.012123812 -0.003885271 0.026647639 5 6 0.012123812 0.003885271 0.026647639 6 1 0.000689378 -0.007126595 -0.006861481 7 1 0.009763649 0.004392558 -0.001546533 8 1 -0.009763649 -0.004392558 -0.001546533 9 1 -0.000689378 0.007126595 -0.006861481 10 6 0.009919617 0.050714489 -0.029220580 11 1 -0.002262164 -0.002001472 -0.000410465 12 6 -0.014354391 -0.050796252 0.012300021 13 1 0.001191461 0.005047624 0.000376269 14 1 0.001972657 0.005299174 -0.001284870 15 6 -0.009919617 -0.050714489 -0.029220580 16 1 0.002262164 0.002001472 -0.000410465 ------------------------------------------------------------------- Cartesian Forces: Max 0.050796252 RMS 0.017817701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042828745 RMS 0.009550164 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.78505367D-02 EMin= 2.36819361D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09487817 RMS(Int)= 0.00276082 Iteration 2 RMS(Cart)= 0.00393237 RMS(Int)= 0.00040508 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00040504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040504 ClnCor: largest displacement from symmetrization is 6.02D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00221 0.00000 0.00566 0.00566 2.02767 R2 2.02201 0.00182 0.00000 0.00468 0.00468 2.02668 R3 2.56096 -0.04283 0.00000 -0.07687 -0.07687 2.48409 R4 2.91018 0.01286 0.00000 0.04242 0.04242 2.95260 R5 2.02201 0.00943 0.00000 0.02417 0.02417 2.04618 R6 2.02201 0.01066 0.00000 0.02731 0.02731 2.04932 R7 2.91018 -0.01090 0.00000 -0.03598 -0.03598 2.87420 R8 2.02201 0.01066 0.00000 0.02731 0.02731 2.04932 R9 2.02201 0.00943 0.00000 0.02417 0.02417 2.04618 R10 2.91018 -0.01090 0.00000 -0.03598 -0.03598 2.87420 R11 2.02201 0.00070 0.00000 0.00179 0.00179 2.02380 R12 2.56096 -0.04283 0.00000 -0.07687 -0.07687 2.48409 R13 2.02201 0.00182 0.00000 0.00468 0.00468 2.02668 R14 2.02201 0.00221 0.00000 0.00566 0.00566 2.02767 R15 2.02201 0.00070 0.00000 0.00179 0.00179 2.02380 A1 2.09440 -0.00688 0.00000 -0.03869 -0.03869 2.05571 A2 2.09440 0.00393 0.00000 0.02212 0.02212 2.11651 A3 2.09439 0.00295 0.00000 0.01657 0.01657 2.11096 A4 1.91063 -0.00275 0.00000 -0.00877 -0.00808 1.90256 A5 1.91063 -0.00566 0.00000 -0.01592 -0.01722 1.89341 A6 1.91063 0.01765 0.00000 0.08192 0.08152 1.99216 A7 1.91063 0.00155 0.00000 -0.01877 -0.01922 1.89141 A8 1.91063 -0.00812 0.00000 -0.04621 -0.04620 1.86443 A9 1.91063 -0.00268 0.00000 0.00775 0.00688 1.91752 A10 1.91063 -0.00566 0.00000 -0.01592 -0.01722 1.89341 A11 1.91063 -0.00275 0.00000 -0.00877 -0.00808 1.90256 A12 1.91063 0.01765 0.00000 0.08192 0.08152 1.99216 A13 1.91063 0.00155 0.00000 -0.01877 -0.01922 1.89141 A14 1.91063 -0.00268 0.00000 0.00775 0.00688 1.91752 A15 1.91063 -0.00812 0.00000 -0.04621 -0.04620 1.86443 A16 2.09439 -0.00944 0.00000 -0.04327 -0.04327 2.05112 A17 2.09440 0.01382 0.00000 0.05811 0.05811 2.15250 A18 2.09440 -0.00438 0.00000 -0.01484 -0.01484 2.07956 A19 2.09439 0.00295 0.00000 0.01657 0.01657 2.11096 A20 2.09440 0.00393 0.00000 0.02212 0.02212 2.11651 A21 2.09440 -0.00688 0.00000 -0.03869 -0.03869 2.05571 A22 2.09440 0.01382 0.00000 0.05811 0.05811 2.15250 A23 2.09440 -0.00438 0.00000 -0.01484 -0.01484 2.07956 A24 2.09439 -0.00944 0.00000 -0.04327 -0.04327 2.05112 D1 3.14159 0.00030 0.00000 0.00641 0.00641 -3.13519 D2 0.00000 0.00036 0.00000 0.00835 0.00836 0.00835 D3 0.00000 0.00023 0.00000 0.00492 0.00491 0.00491 D4 -3.14159 0.00029 0.00000 0.00685 0.00686 -3.13473 D5 1.04720 -0.00078 0.00000 0.02145 0.02155 1.06875 D6 -1.04720 0.00247 0.00000 0.05956 0.05968 -0.98752 D7 -3.14159 0.00329 0.00000 0.07137 0.07133 -3.07026 D8 -3.14159 -0.00403 0.00000 -0.01665 -0.01658 3.12501 D9 1.04720 -0.00078 0.00000 0.02145 0.02155 1.06875 D10 -1.04720 0.00004 0.00000 0.03326 0.03320 -1.01400 D11 -1.04720 0.00004 0.00000 0.03326 0.03320 -1.01400 D12 -3.14159 0.00329 0.00000 0.07137 0.07133 -3.07026 D13 1.04720 0.00410 0.00000 0.08317 0.08298 1.13018 D14 2.09439 -0.00058 0.00000 -0.04105 -0.04191 2.05248 D15 -1.04720 -0.00064 0.00000 -0.04298 -0.04383 -1.09103 D16 0.00000 -0.00305 0.00000 -0.05217 -0.05166 -0.05166 D17 3.14159 -0.00311 0.00000 -0.05410 -0.05358 3.08801 D18 -2.09440 0.00166 0.00000 -0.00563 -0.00530 -2.09970 D19 1.04720 0.00160 0.00000 -0.00757 -0.00722 1.03997 D20 -1.04720 -0.00064 0.00000 -0.04298 -0.04383 -1.09103 D21 2.09439 -0.00058 0.00000 -0.04105 -0.04191 2.05248 D22 1.04720 0.00160 0.00000 -0.00757 -0.00722 1.03997 D23 -2.09440 0.00166 0.00000 -0.00563 -0.00530 -2.09970 D24 3.14159 -0.00311 0.00000 -0.05410 -0.05358 3.08801 D25 0.00000 -0.00305 0.00000 -0.05217 -0.05166 -0.05166 D26 0.00000 0.00023 0.00000 0.00492 0.00491 0.00491 D27 3.14159 0.00030 0.00000 0.00641 0.00641 -3.13519 D28 -3.14159 0.00029 0.00000 0.00685 0.00686 -3.13473 D29 0.00000 0.00036 0.00000 0.00835 0.00836 0.00835 Item Value Threshold Converged? Maximum Force 0.042829 0.000450 NO RMS Force 0.009550 0.000300 NO Maximum Displacement 0.300168 0.001800 NO RMS Displacement 0.092381 0.001200 NO Predicted change in Energy=-9.794647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155931 -2.814022 0.320159 2 1 0 -0.309267 -3.449039 1.171370 3 1 0 -0.340132 -3.227894 -0.651943 4 6 0 0.466879 -0.626368 -0.711651 5 6 0 -0.466879 0.626368 -0.711651 6 1 0 0.288628 -1.199098 -1.613120 7 1 0 1.496959 -0.287398 -0.720179 8 1 0 -1.496959 0.287398 -0.720179 9 1 0 -0.288628 1.199098 -1.613120 10 6 0 -0.242748 1.569304 0.460508 11 1 0 -0.424282 1.187488 1.444477 12 6 0 0.155931 2.814022 0.320159 13 1 0 0.340132 3.227894 -0.651943 14 1 0 0.309267 3.449039 1.171370 15 6 0 0.242748 -1.569304 0.460508 16 1 0 0.424282 -1.187488 1.444477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072995 0.000000 3 H 1.072475 1.836935 0.000000 4 C 2.497670 3.480753 2.724476 0.000000 5 C 3.605219 4.492165 3.856807 1.562450 0.000000 6 H 2.557964 3.629476 2.331354 1.082793 2.171581 7 H 3.193458 4.103216 3.467863 1.084453 2.166033 8 H 3.535459 4.353106 3.701376 2.166033 1.084453 9 H 4.456491 5.418393 4.530427 2.171581 1.082793 10 C 4.386431 5.068876 4.925458 2.588146 1.520960 11 H 4.165115 4.645987 4.888523 2.955187 2.228354 12 C 5.636678 6.337736 6.139691 3.605219 2.497670 13 H 6.139691 6.951807 6.491529 3.856807 2.724476 14 H 6.337736 6.925753 6.951807 4.492165 3.480753 15 C 1.314522 2.084094 2.080437 1.520960 2.588146 16 H 2.060668 2.393177 3.023668 2.228354 2.955187 6 7 8 9 10 6 H 0.000000 7 H 1.757442 0.000000 8 H 2.489044 3.048596 0.000000 9 H 2.466692 2.489044 1.757442 0.000000 10 C 3.499478 2.804986 2.147172 2.106916 0.000000 11 H 3.943721 3.248414 2.578087 3.060628 1.070950 12 C 4.456491 3.535459 3.193458 2.557964 1.314522 13 H 4.530427 3.701376 3.467863 2.331354 2.080437 14 H 5.418393 4.353106 4.103216 3.629476 2.084094 15 C 2.106916 2.147172 2.804986 3.499478 3.175935 16 H 3.060628 2.578087 3.248414 3.943721 3.002170 11 12 13 14 15 11 H 0.000000 12 C 2.060668 0.000000 13 H 3.023668 1.072475 0.000000 14 H 2.393177 1.072995 1.836935 0.000000 15 C 3.002170 4.386431 4.925458 5.068876 0.000000 16 H 2.522017 4.165115 4.888523 4.645987 1.070950 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 0.499043 2.773804 -0.318215 2 1 0 0.496711 3.427068 -1.169426 3 1 0 0.415543 3.219054 0.653887 4 6 0 0.599072 0.501423 0.713595 5 6 0 -0.599072 -0.501423 0.713595 6 1 0 0.558098 1.099850 1.615064 7 1 0 1.522844 -0.066566 0.722122 8 1 0 -1.522844 0.066566 0.722122 9 1 0 -0.558098 -1.099850 1.615064 10 6 0 -0.599072 -1.470630 -0.458565 11 1 0 -0.687390 -1.057184 -1.442534 12 6 0 -0.499043 -2.773804 -0.318215 13 1 0 -0.415543 -3.219054 0.653887 14 1 0 -0.496711 -3.427068 -1.169426 15 6 0 0.599072 1.470630 -0.458565 16 1 0 0.687390 1.057184 -1.442534 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8763769 1.5687213 1.4720359 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 214.9001754986 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= 6.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 0.000000 0.000000 -0.027524 Ang= -3.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.690170134 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000357103 0.000933782 0.001311697 2 1 -0.000255337 -0.001948521 -0.001399750 3 1 -0.001136617 -0.003153375 -0.000062484 4 6 -0.002158559 -0.000566896 0.006062238 5 6 0.002158559 0.000566896 0.006062238 6 1 0.000900113 0.002973330 -0.003547925 7 1 0.000532098 0.000261563 0.000084049 8 1 -0.000532098 -0.000261563 0.000084049 9 1 -0.000900113 -0.002973330 -0.003547925 10 6 0.000796465 -0.006265398 -0.004826596 11 1 -0.001286961 -0.003206217 0.002378771 12 6 0.000357103 -0.000933782 0.001311697 13 1 0.001136617 0.003153375 -0.000062484 14 1 0.000255337 0.001948521 -0.001399750 15 6 -0.000796465 0.006265398 -0.004826596 16 1 0.001286961 0.003206217 0.002378771 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265398 RMS 0.002621147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007577590 RMS 0.002635107 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.07D-03 DEPred=-9.79D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3218D-01 Trust test= 8.24D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01233 0.01233 Eigenvalues --- 0.02681 0.02681 0.02681 0.02686 0.03833 Eigenvalues --- 0.03960 0.05296 0.05325 0.09419 0.09498 Eigenvalues --- 0.12904 0.13128 0.14769 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.20737 0.22000 Eigenvalues --- 0.22042 0.24898 0.27600 0.28519 0.30245 Eigenvalues --- 0.36492 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37705 Eigenvalues --- 0.53930 0.57786 RFO step: Lambda=-2.07034726D-03 EMin= 2.36723387D-03 Quartic linear search produced a step of -0.07446. Iteration 1 RMS(Cart)= 0.05984342 RMS(Int)= 0.00093678 Iteration 2 RMS(Cart)= 0.00123108 RMS(Int)= 0.00005297 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00005297 ClnCor: largest displacement from symmetrization is 2.59D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02767 0.00008 -0.00042 0.00115 0.00073 2.02840 R2 2.02668 0.00147 -0.00035 0.00441 0.00406 2.03074 R3 2.48409 0.00449 0.00572 -0.00535 0.00038 2.48446 R4 2.95260 -0.00758 -0.00316 -0.01712 -0.02028 2.93232 R5 2.04618 0.00123 -0.00180 0.00713 0.00533 2.05151 R6 2.04932 0.00059 -0.00203 0.00607 0.00404 2.05335 R7 2.87420 -0.00510 0.00268 -0.02248 -0.01980 2.85440 R8 2.04932 0.00059 -0.00203 0.00607 0.00404 2.05335 R9 2.04618 0.00123 -0.00180 0.00713 0.00533 2.05151 R10 2.87420 -0.00510 0.00268 -0.02248 -0.01980 2.85440 R11 2.02380 0.00355 -0.00013 0.00904 0.00890 2.03270 R12 2.48409 0.00449 0.00572 -0.00535 0.00038 2.48446 R13 2.02668 0.00147 -0.00035 0.00441 0.00406 2.03074 R14 2.02767 0.00008 -0.00042 0.00115 0.00073 2.02840 R15 2.02380 0.00355 -0.00013 0.00904 0.00890 2.03270 A1 2.05571 -0.00364 0.00288 -0.02729 -0.02442 2.03129 A2 2.11651 0.00118 -0.00165 0.01047 0.00882 2.12533 A3 2.11096 0.00246 -0.00123 0.01683 0.01559 2.12655 A4 1.90256 -0.00073 0.00060 -0.00842 -0.00770 1.89486 A5 1.89341 0.00223 0.00128 -0.00426 -0.00302 1.89039 A6 1.99216 -0.00693 -0.00607 -0.01492 -0.02098 1.97118 A7 1.89141 -0.00134 0.00143 -0.00826 -0.00695 1.88446 A8 1.86443 0.00560 0.00344 0.03706 0.04051 1.90494 A9 1.91752 0.00132 -0.00051 -0.00084 -0.00152 1.91600 A10 1.89341 0.00223 0.00128 -0.00426 -0.00302 1.89039 A11 1.90256 -0.00073 0.00060 -0.00842 -0.00770 1.89486 A12 1.99216 -0.00693 -0.00607 -0.01492 -0.02098 1.97118 A13 1.89141 -0.00134 0.00143 -0.00826 -0.00695 1.88446 A14 1.91752 0.00132 -0.00051 -0.00084 -0.00152 1.91600 A15 1.86443 0.00560 0.00344 0.03706 0.04051 1.90494 A16 2.05112 -0.00370 0.00322 -0.02620 -0.02298 2.02815 A17 2.15250 0.00288 -0.00433 0.02181 0.01748 2.16998 A18 2.07956 0.00083 0.00110 0.00439 0.00549 2.08505 A19 2.11096 0.00246 -0.00123 0.01683 0.01559 2.12655 A20 2.11651 0.00118 -0.00165 0.01047 0.00882 2.12533 A21 2.05571 -0.00364 0.00288 -0.02729 -0.02442 2.03129 A22 2.15250 0.00288 -0.00433 0.02181 0.01748 2.16998 A23 2.07956 0.00083 0.00110 0.00439 0.00549 2.08505 A24 2.05112 -0.00370 0.00322 -0.02620 -0.02298 2.02815 D1 -3.13519 -0.00037 -0.00048 -0.01069 -0.01117 3.13682 D2 0.00835 -0.00035 -0.00062 -0.00960 -0.01022 -0.00187 D3 0.00491 -0.00012 -0.00037 -0.00319 -0.00356 0.00135 D4 -3.13473 -0.00011 -0.00051 -0.00210 -0.00261 -3.13734 D5 1.06875 0.00122 -0.00160 0.03604 0.03440 1.10315 D6 -0.98752 0.00197 -0.00444 0.05305 0.04860 -0.93891 D7 -3.07026 -0.00016 -0.00531 0.02150 0.01622 -3.05404 D8 3.12501 0.00047 0.00123 0.01903 0.02020 -3.13798 D9 1.06875 0.00122 -0.00160 0.03604 0.03440 1.10315 D10 -1.01400 -0.00091 -0.00247 0.00449 0.00201 -1.01198 D11 -1.01400 -0.00091 -0.00247 0.00449 0.00201 -1.01198 D12 -3.07026 -0.00016 -0.00531 0.02150 0.01622 -3.05404 D13 1.13018 -0.00229 -0.00618 -0.01005 -0.01617 1.11401 D14 2.05248 -0.00031 0.00312 -0.04693 -0.04385 2.00863 D15 -1.09103 -0.00032 0.00326 -0.04797 -0.04475 -1.13578 D16 -0.05166 0.00095 0.00385 -0.05306 -0.04912 -0.10078 D17 3.08801 0.00094 0.00399 -0.05410 -0.05001 3.03800 D18 -2.09970 -0.00131 0.00039 -0.06369 -0.06335 -2.16305 D19 1.03997 -0.00131 0.00054 -0.06473 -0.06425 0.97573 D20 -1.09103 -0.00032 0.00326 -0.04797 -0.04475 -1.13578 D21 2.05248 -0.00031 0.00312 -0.04693 -0.04385 2.00863 D22 1.03997 -0.00131 0.00054 -0.06473 -0.06425 0.97573 D23 -2.09970 -0.00131 0.00039 -0.06369 -0.06335 -2.16305 D24 3.08801 0.00094 0.00399 -0.05410 -0.05001 3.03800 D25 -0.05166 0.00095 0.00385 -0.05306 -0.04912 -0.10078 D26 0.00491 -0.00012 -0.00037 -0.00319 -0.00356 0.00135 D27 -3.13519 -0.00037 -0.00048 -0.01069 -0.01117 3.13682 D28 -3.13473 -0.00011 -0.00051 -0.00210 -0.00261 -3.13734 D29 0.00835 -0.00035 -0.00062 -0.00960 -0.01022 -0.00187 Item Value Threshold Converged? Maximum Force 0.007578 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.135368 0.001800 NO RMS Displacement 0.060126 0.001200 NO Predicted change in Energy=-1.162830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170758 -2.767351 0.350905 2 1 0 -0.307144 -3.384516 1.218463 3 1 0 -0.399244 -3.218911 -0.597095 4 6 0 0.477025 -0.611886 -0.737362 5 6 0 -0.477025 0.611886 -0.737362 6 1 0 0.322390 -1.170761 -1.655132 7 1 0 1.500470 -0.246877 -0.735497 8 1 0 -1.500470 0.246877 -0.735497 9 1 0 -0.322390 1.170761 -1.655132 10 6 0 -0.259056 1.528321 0.443396 11 1 0 -0.480042 1.115854 1.411943 12 6 0 0.170758 2.767351 0.350905 13 1 0 0.399244 3.218911 -0.597095 14 1 0 0.307144 3.384516 1.218463 15 6 0 0.259056 -1.528321 0.443396 16 1 0 0.480042 -1.115854 1.411943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073383 0.000000 3 H 1.074623 1.825419 0.000000 4 C 2.499995 3.482477 2.753925 0.000000 5 C 3.563337 4.452566 3.834154 1.551719 0.000000 6 H 2.610839 3.681654 2.415600 1.085613 2.158517 7 H 3.213419 4.114633 3.530022 1.086588 2.155914 8 H 3.469002 4.292901 3.639168 2.155914 1.086588 9 H 4.422206 5.385938 4.516035 2.158517 1.085613 10 C 4.297575 4.973832 4.861942 2.552742 1.510481 11 H 4.037418 4.507844 4.778384 2.919003 2.207602 12 C 5.545229 6.231093 6.087606 3.563337 2.499995 13 H 6.087606 6.884801 6.487152 3.834154 2.753925 14 H 6.231093 6.796848 6.884801 4.452566 3.482477 15 C 1.314721 2.089682 2.091429 1.510481 2.552742 16 H 2.068039 2.409133 3.038458 2.207602 2.919003 6 7 8 9 10 6 H 0.000000 7 H 1.757032 0.000000 8 H 2.485608 3.041289 0.000000 9 H 2.428675 2.485608 1.757032 0.000000 10 C 3.467988 2.763521 2.138456 2.129714 0.000000 11 H 3.908895 3.223502 2.531382 3.071615 1.075661 12 C 4.422206 3.469002 3.213419 2.610839 1.314721 13 H 4.516035 3.639168 3.530022 2.415600 2.091429 14 H 5.385938 4.292901 4.114633 3.681654 2.089682 15 C 2.129714 2.138456 2.763521 3.467988 3.100241 16 H 3.071615 2.531382 3.223502 3.908895 2.911359 11 12 13 14 15 11 H 0.000000 12 C 2.068039 0.000000 13 H 3.038458 1.074623 0.000000 14 H 2.409133 1.073383 1.825419 0.000000 15 C 2.911359 4.297575 4.861942 4.973832 0.000000 16 H 2.429462 4.037418 4.778384 4.507844 1.075661 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 0.474214 2.731760 -0.351587 2 1 0 0.484335 3.363734 -1.219145 3 1 0 0.356415 3.223934 0.596413 4 6 0 0.605664 0.484901 0.736680 5 6 0 -0.605664 -0.484901 0.736680 6 1 0 0.584543 1.064389 1.654451 7 1 0 1.516874 -0.107017 0.734815 8 1 0 -1.516874 0.107017 0.734815 9 1 0 -0.584543 -1.064389 1.654451 10 6 0 -0.605664 -1.426901 -0.444078 11 1 0 -0.725212 -0.974494 -1.412625 12 6 0 -0.474214 -2.731760 -0.351587 13 1 0 -0.356415 -3.223934 0.596413 14 1 0 -0.484335 -3.363734 -1.219145 15 6 0 0.605664 1.426901 -0.444078 16 1 0 0.725212 0.974494 -1.412625 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4156204 1.6213306 1.5162737 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 216.0452668384 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= 7.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.691375044 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0017 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 -0.000760335 -0.001894425 0.000166737 2 1 -0.000468231 -0.000118888 -0.000085583 3 1 0.000094289 -0.000232461 0.000043471 4 6 0.001044995 -0.000741918 -0.000180065 5 6 -0.001044995 0.000741918 -0.000180065 6 1 0.000739628 0.000372539 0.000434073 7 1 -0.000547915 -0.000383613 0.000079419 8 1 0.000547915 0.000383613 0.000079419 9 1 -0.000739628 -0.000372539 0.000434073 10 6 -0.000855126 -0.002321787 -0.000319495 11 1 -0.000417166 0.000004193 -0.000138556 12 6 0.000760335 0.001894425 0.000166737 13 1 -0.000094289 0.000232461 0.000043471 14 1 0.000468231 0.000118888 -0.000085583 15 6 0.000855126 0.002321787 -0.000319495 16 1 0.000417166 -0.000004193 -0.000138556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321787 RMS 0.000761587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002478538 RMS 0.000549694 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-03 DEPred=-1.16D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 8.4853D-01 6.6968D-01 Trust test= 1.04D+00 RLast= 2.23D-01 DXMaxT set to 6.70D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00243 0.01250 0.01251 Eigenvalues --- 0.02681 0.02681 0.02681 0.02721 0.03946 Eigenvalues --- 0.04037 0.05347 0.05369 0.09198 0.09585 Eigenvalues --- 0.12783 0.13044 0.14459 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16045 0.20386 0.22000 Eigenvalues --- 0.22003 0.24334 0.27555 0.28519 0.31648 Eigenvalues --- 0.37140 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37380 0.37664 Eigenvalues --- 0.53930 0.56832 RFO step: Lambda=-2.70004846D-04 EMin= 2.29884400D-03 Quartic linear search produced a step of 0.09685. Iteration 1 RMS(Cart)= 0.04408543 RMS(Int)= 0.00069066 Iteration 2 RMS(Cart)= 0.00127010 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001054 ClnCor: largest displacement from symmetrization is 2.56D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00006 0.00007 0.00004 0.00011 2.02851 R2 2.03074 0.00004 0.00039 -0.00015 0.00025 2.03099 R3 2.48446 0.00248 0.00004 0.00625 0.00628 2.49075 R4 2.93232 0.00138 -0.00196 0.00544 0.00348 2.93580 R5 2.05151 -0.00066 0.00052 -0.00257 -0.00205 2.04946 R6 2.05335 -0.00064 0.00039 -0.00251 -0.00212 2.05124 R7 2.85440 -0.00032 -0.00192 0.00027 -0.00165 2.85275 R8 2.05335 -0.00064 0.00039 -0.00251 -0.00212 2.05124 R9 2.05151 -0.00066 0.00052 -0.00257 -0.00205 2.04946 R10 2.85440 -0.00032 -0.00192 0.00027 -0.00165 2.85275 R11 2.03270 -0.00004 0.00086 -0.00055 0.00031 2.03302 R12 2.48446 0.00248 0.00004 0.00625 0.00628 2.49075 R13 2.03074 0.00004 0.00039 -0.00015 0.00025 2.03099 R14 2.02840 0.00006 0.00007 0.00004 0.00011 2.02851 R15 2.03270 -0.00004 0.00086 -0.00055 0.00031 2.03302 A1 2.03129 -0.00032 -0.00237 -0.00041 -0.00279 2.02850 A2 2.12533 0.00025 0.00085 0.00095 0.00179 2.12712 A3 2.12655 0.00007 0.00151 -0.00049 0.00101 2.12756 A4 1.89486 0.00032 -0.00075 0.00328 0.00255 1.89742 A5 1.89039 0.00044 -0.00029 0.00326 0.00295 1.89333 A6 1.97118 -0.00077 -0.00203 -0.00369 -0.00572 1.96545 A7 1.88446 -0.00031 -0.00067 -0.00252 -0.00321 1.88125 A8 1.90494 0.00028 0.00392 0.00074 0.00467 1.90961 A9 1.91600 0.00006 -0.00015 -0.00102 -0.00119 1.91481 A10 1.89039 0.00044 -0.00029 0.00326 0.00295 1.89333 A11 1.89486 0.00032 -0.00075 0.00328 0.00255 1.89742 A12 1.97118 -0.00077 -0.00203 -0.00369 -0.00572 1.96545 A13 1.88446 -0.00031 -0.00067 -0.00252 -0.00321 1.88125 A14 1.91600 0.00006 -0.00015 -0.00102 -0.00119 1.91481 A15 1.90494 0.00028 0.00392 0.00074 0.00467 1.90961 A16 2.02815 -0.00039 -0.00223 -0.00045 -0.00270 2.02545 A17 2.16998 0.00045 0.00169 0.00045 0.00212 2.17210 A18 2.08505 -0.00006 0.00053 0.00003 0.00055 2.08560 A19 2.12655 0.00007 0.00151 -0.00049 0.00101 2.12756 A20 2.12533 0.00025 0.00085 0.00095 0.00179 2.12712 A21 2.03129 -0.00032 -0.00237 -0.00041 -0.00279 2.02850 A22 2.16998 0.00045 0.00169 0.00045 0.00212 2.17210 A23 2.08505 -0.00006 0.00053 0.00003 0.00055 2.08560 A24 2.02815 -0.00039 -0.00223 -0.00045 -0.00270 2.02545 D1 3.13682 0.00041 -0.00108 0.01976 0.01868 -3.12768 D2 -0.00187 0.00028 -0.00099 0.00861 0.00761 0.00575 D3 0.00135 0.00020 -0.00034 0.01118 0.01084 0.01219 D4 -3.13734 0.00007 -0.00025 0.00003 -0.00022 -3.13757 D5 1.10315 0.00013 0.00333 0.02801 0.03134 1.13449 D6 -0.93891 0.00009 0.00471 0.02744 0.03214 -0.90677 D7 -3.05404 0.00001 0.00157 0.02660 0.02817 -3.02587 D8 -3.13798 0.00017 0.00196 0.02858 0.03054 -3.10744 D9 1.10315 0.00013 0.00333 0.02801 0.03134 1.13449 D10 -1.01198 0.00005 0.00020 0.02718 0.02737 -0.98461 D11 -1.01198 0.00005 0.00020 0.02718 0.02737 -0.98461 D12 -3.05404 0.00001 0.00157 0.02660 0.02817 -3.02587 D13 1.11401 -0.00007 -0.00157 0.02577 0.02421 1.13822 D14 2.00863 -0.00025 -0.00425 -0.07781 -0.08207 1.92656 D15 -1.13578 -0.00012 -0.00433 -0.06700 -0.07135 -1.20713 D16 -0.10078 -0.00034 -0.00476 -0.08007 -0.08481 -0.18559 D17 3.03800 -0.00022 -0.00484 -0.06925 -0.07409 2.96391 D18 -2.16305 -0.00017 -0.00614 -0.07686 -0.08299 -2.24604 D19 0.97573 -0.00004 -0.00622 -0.06604 -0.07226 0.90346 D20 -1.13578 -0.00012 -0.00433 -0.06700 -0.07135 -1.20713 D21 2.00863 -0.00025 -0.00425 -0.07781 -0.08207 1.92656 D22 0.97573 -0.00004 -0.00622 -0.06604 -0.07226 0.90346 D23 -2.16305 -0.00017 -0.00614 -0.07686 -0.08299 -2.24604 D24 3.03800 -0.00022 -0.00484 -0.06925 -0.07409 2.96391 D25 -0.10078 -0.00034 -0.00476 -0.08007 -0.08481 -0.18559 D26 0.00135 0.00020 -0.00034 0.01118 0.01084 0.01219 D27 3.13682 0.00041 -0.00108 0.01976 0.01868 -3.12768 D28 -3.13734 0.00007 -0.00025 0.00003 -0.00022 -3.13757 D29 -0.00187 0.00028 -0.00099 0.00861 0.00761 0.00575 Item Value Threshold Converged? Maximum Force 0.002479 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.141690 0.001800 NO RMS Displacement 0.044201 0.001200 NO Predicted change in Energy=-1.581423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183203 -2.748874 0.347806 2 1 0 -0.323810 -3.368637 1.212908 3 1 0 -0.453972 -3.183712 -0.597019 4 6 0 0.497626 -0.596453 -0.734318 5 6 0 -0.497626 0.596453 -0.734318 6 1 0 0.375067 -1.151869 -1.657730 7 1 0 1.508429 -0.201220 -0.716740 8 1 0 -1.508429 0.201220 -0.716740 9 1 0 -0.375067 1.151869 -1.657730 10 6 0 -0.292837 1.523228 0.439593 11 1 0 -0.555021 1.127733 1.405121 12 6 0 0.183203 2.748874 0.347806 13 1 0 0.453972 3.183712 -0.597019 14 1 0 0.323810 3.368637 1.212908 15 6 0 0.292837 -1.523228 0.439593 16 1 0 0.555021 -1.127733 1.405121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073442 0.000000 3 H 1.074753 1.824000 0.000000 4 C 2.503485 3.485894 2.760127 0.000000 5 C 3.530024 4.420842 3.782910 1.553560 0.000000 6 H 2.623788 3.693650 2.437376 1.084526 2.161229 7 H 3.238119 4.136807 3.572199 1.085468 2.158899 8 H 3.404782 4.227381 3.547391 2.158899 1.085468 9 H 4.390305 5.355200 4.464145 2.161229 1.084526 10 C 4.274494 4.952709 4.822428 2.548715 1.509609 11 H 4.035375 4.506413 4.754718 2.942463 2.205166 12 C 5.509944 6.199146 6.041048 3.530024 2.503485 13 H 6.041048 6.842080 6.431831 3.782910 2.760127 14 H 6.199146 6.768329 6.842080 4.420842 3.485894 15 C 1.318047 2.093754 2.095112 1.509609 2.548715 16 H 2.071470 2.414734 3.041986 2.205166 2.942463 6 7 8 9 10 6 H 0.000000 7 H 1.753198 0.000000 8 H 2.502772 3.043581 0.000000 9 H 2.422789 2.502772 1.753198 0.000000 10 C 3.464246 2.748706 2.135995 2.131533 0.000000 11 H 3.929721 3.244417 2.503939 3.068228 1.075826 12 C 4.390305 3.404782 3.238119 2.623788 1.318047 13 H 4.464145 3.547391 3.572199 2.437376 2.095112 14 H 5.355200 4.227381 4.136807 3.693650 2.093754 15 C 2.131533 2.135995 2.748706 3.464246 3.102242 16 H 3.068228 2.503939 3.244417 3.929721 2.945964 11 12 13 14 15 11 H 0.000000 12 C 2.071470 0.000000 13 H 3.041986 1.074753 0.000000 14 H 2.414734 1.073442 1.824000 0.000000 15 C 2.945964 4.274494 4.822428 4.952709 0.000000 16 H 2.513827 4.035375 4.754718 4.506413 1.075826 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 0.414222 2.723654 -0.349327 2 1 0 0.410651 3.359157 -1.214429 3 1 0 0.243654 3.206672 0.595498 4 6 0 0.614598 0.475034 0.732798 5 6 0 -0.614598 -0.475034 0.732798 6 1 0 0.614765 1.043811 1.656209 7 1 0 1.516314 -0.128985 0.715219 8 1 0 -1.516314 0.128985 0.715219 9 1 0 -0.614765 -1.043811 1.656209 10 6 0 -0.614598 -1.424165 -0.441114 11 1 0 -0.785273 -0.981416 -1.406642 12 6 0 -0.414222 -2.723654 -0.349327 13 1 0 -0.243654 -3.206672 0.595498 14 1 0 -0.410651 -3.359157 -1.214429 15 6 0 0.614598 1.424165 -0.441114 16 1 0 0.785273 0.981416 -1.406642 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1890681 1.6348833 1.5363145 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 216.1769697221 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= 7.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007046 Ang= -0.81 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.691501143 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000283806 0.002054745 0.000241024 2 1 0.000167885 0.000065551 0.000059704 3 1 0.000246782 0.000094911 -0.000100391 4 6 0.000777887 -0.000793640 -0.000166787 5 6 -0.000777887 0.000793640 -0.000166787 6 1 -0.000137539 -0.000208490 -0.000006311 7 1 -0.000225290 0.000398719 -0.000090062 8 1 0.000225290 -0.000398719 -0.000090062 9 1 0.000137539 0.000208490 -0.000006311 10 6 0.000998413 0.001889863 0.000095603 11 1 -0.000027699 0.000065131 -0.000032780 12 6 -0.000283806 -0.002054745 0.000241024 13 1 -0.000246782 -0.000094911 -0.000100391 14 1 -0.000167885 -0.000065551 0.000059704 15 6 -0.000998413 -0.001889863 0.000095603 16 1 0.000027699 -0.000065131 -0.000032780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054745 RMS 0.000664685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002326131 RMS 0.000449742 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.26D-04 DEPred=-1.58D-04 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.1263D+00 8.6017D-01 Trust test= 7.97D-01 RLast= 2.87D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00311 0.01246 0.01252 Eigenvalues --- 0.02620 0.02681 0.02681 0.02786 0.03970 Eigenvalues --- 0.04008 0.05345 0.05486 0.09156 0.09606 Eigenvalues --- 0.12753 0.13329 0.14325 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16048 0.19867 0.21988 Eigenvalues --- 0.22000 0.23324 0.27559 0.28519 0.31565 Eigenvalues --- 0.37135 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37330 0.37615 Eigenvalues --- 0.53930 0.66699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.16555182D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87907 0.12093 Iteration 1 RMS(Cart)= 0.02873720 RMS(Int)= 0.00018335 Iteration 2 RMS(Cart)= 0.00030057 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000392 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02851 -0.00001 -0.00001 0.00009 0.00007 2.02858 R2 2.03099 -0.00001 -0.00003 0.00017 0.00015 2.03113 R3 2.49075 -0.00233 -0.00076 -0.00284 -0.00360 2.48715 R4 2.93580 0.00036 -0.00042 0.00229 0.00187 2.93767 R5 2.04946 0.00013 0.00025 0.00006 0.00031 2.04977 R6 2.05124 -0.00007 0.00026 -0.00041 -0.00015 2.05109 R7 2.85275 0.00008 0.00020 -0.00103 -0.00083 2.85192 R8 2.05124 -0.00007 0.00026 -0.00041 -0.00015 2.05109 R9 2.04946 0.00013 0.00025 0.00006 0.00031 2.04977 R10 2.85275 0.00008 0.00020 -0.00103 -0.00083 2.85192 R11 2.03302 -0.00005 -0.00004 0.00017 0.00013 2.03315 R12 2.49075 -0.00233 -0.00076 -0.00284 -0.00360 2.48715 R13 2.03099 -0.00001 -0.00003 0.00017 0.00015 2.03113 R14 2.02851 -0.00001 -0.00001 0.00009 0.00007 2.02858 R15 2.03302 -0.00005 -0.00004 0.00017 0.00013 2.03315 A1 2.02850 0.00023 0.00034 -0.00048 -0.00015 2.02835 A2 2.12712 -0.00006 -0.00022 0.00063 0.00040 2.12753 A3 2.12756 -0.00017 -0.00012 -0.00014 -0.00027 2.12729 A4 1.89742 0.00034 -0.00031 0.00243 0.00213 1.89954 A5 1.89333 -0.00019 -0.00036 -0.00245 -0.00281 1.89052 A6 1.96545 -0.00074 0.00069 -0.00480 -0.00411 1.96134 A7 1.88125 0.00001 0.00039 0.00080 0.00119 1.88244 A8 1.90961 0.00015 -0.00056 0.00272 0.00215 1.91176 A9 1.91481 0.00046 0.00014 0.00150 0.00163 1.91644 A10 1.89333 -0.00019 -0.00036 -0.00245 -0.00281 1.89052 A11 1.89742 0.00034 -0.00031 0.00243 0.00213 1.89954 A12 1.96545 -0.00074 0.00069 -0.00480 -0.00411 1.96134 A13 1.88125 0.00001 0.00039 0.00080 0.00119 1.88244 A14 1.91481 0.00046 0.00014 0.00150 0.00163 1.91644 A15 1.90961 0.00015 -0.00056 0.00272 0.00215 1.91176 A16 2.02545 0.00006 0.00033 -0.00143 -0.00111 2.02435 A17 2.17210 -0.00006 -0.00026 0.00140 0.00115 2.17325 A18 2.08560 -0.00001 -0.00007 0.00001 -0.00006 2.08555 A19 2.12756 -0.00017 -0.00012 -0.00014 -0.00027 2.12729 A20 2.12712 -0.00006 -0.00022 0.00063 0.00040 2.12753 A21 2.02850 0.00023 0.00034 -0.00048 -0.00015 2.02835 A22 2.17210 -0.00006 -0.00026 0.00140 0.00115 2.17325 A23 2.08560 -0.00001 -0.00007 0.00001 -0.00006 2.08555 A24 2.02545 0.00006 0.00033 -0.00143 -0.00111 2.02435 D1 -3.12768 -0.00011 -0.00226 0.00186 -0.00040 -3.12808 D2 0.00575 -0.00011 -0.00092 -0.00137 -0.00229 0.00346 D3 0.01219 0.00018 -0.00131 0.00913 0.00782 0.02001 D4 -3.13757 0.00018 0.00003 0.00590 0.00593 -3.13164 D5 1.13449 -0.00009 -0.00379 -0.02188 -0.02568 1.10881 D6 -0.90677 -0.00019 -0.00389 -0.02281 -0.02670 -0.93347 D7 -3.02587 -0.00013 -0.00341 -0.02481 -0.02822 -3.05409 D8 -3.10744 0.00000 -0.00369 -0.02095 -0.02465 -3.13209 D9 1.13449 -0.00009 -0.00379 -0.02188 -0.02568 1.10881 D10 -0.98461 -0.00003 -0.00331 -0.02388 -0.02719 -1.01180 D11 -0.98461 -0.00003 -0.00331 -0.02388 -0.02719 -1.01180 D12 -3.02587 -0.00013 -0.00341 -0.02481 -0.02822 -3.05409 D13 1.13822 -0.00007 -0.00293 -0.02681 -0.02973 1.10848 D14 1.92656 0.00015 0.00993 -0.02605 -0.01613 1.91043 D15 -1.20713 0.00015 0.00863 -0.02293 -0.01430 -1.22143 D16 -0.18559 0.00011 0.01026 -0.02786 -0.01760 -0.20319 D17 2.96391 0.00010 0.00896 -0.02474 -0.01578 2.94814 D18 -2.24604 -0.00027 0.01004 -0.03133 -0.02130 -2.26733 D19 0.90346 -0.00027 0.00874 -0.02821 -0.01947 0.88399 D20 -1.20713 0.00015 0.00863 -0.02293 -0.01430 -1.22143 D21 1.92656 0.00015 0.00993 -0.02605 -0.01613 1.91043 D22 0.90346 -0.00027 0.00874 -0.02821 -0.01947 0.88399 D23 -2.24604 -0.00027 0.01004 -0.03133 -0.02130 -2.26733 D24 2.96391 0.00010 0.00896 -0.02474 -0.01578 2.94814 D25 -0.18559 0.00011 0.01026 -0.02786 -0.01760 -0.20319 D26 0.01219 0.00018 -0.00131 0.00913 0.00782 0.02001 D27 -3.12768 -0.00011 -0.00226 0.00186 -0.00040 -3.12808 D28 -3.13757 0.00018 0.00003 0.00590 0.00593 -3.13164 D29 0.00575 -0.00011 -0.00092 -0.00137 -0.00229 0.00346 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.065210 0.001800 NO RMS Displacement 0.028861 0.001200 NO Predicted change in Energy=-3.003331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186764 -2.726579 0.366646 2 1 0 -0.317967 -3.335432 1.240971 3 1 0 -0.474584 -3.170766 -0.568831 4 6 0 0.499255 -0.595736 -0.751313 5 6 0 -0.499255 0.595736 -0.751313 6 1 0 0.370141 -1.160858 -1.668112 7 1 0 1.508096 -0.195382 -0.746419 8 1 0 -1.508096 0.195382 -0.746419 9 1 0 -0.370141 1.160858 -1.668112 10 6 0 -0.305360 1.507839 0.435306 11 1 0 -0.589529 1.104435 1.391373 12 6 0 0.186764 2.726579 0.366646 13 1 0 0.474584 3.170766 -0.568831 14 1 0 0.317967 3.335432 1.240971 15 6 0 0.305360 -1.507839 0.435306 16 1 0 0.589529 -1.104435 1.391373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073481 0.000000 3 H 1.074830 1.824014 0.000000 4 C 2.502189 3.484678 2.759066 0.000000 5 C 3.519270 4.410911 3.771000 1.554550 0.000000 6 H 2.627140 3.696624 2.441661 1.084691 2.163791 7 H 3.243212 4.140548 3.579870 1.085389 2.157626 8 H 3.394509 4.222887 3.525711 2.157626 1.085389 9 H 4.391587 5.355568 4.470156 2.163791 1.084691 10 C 4.236635 4.909840 4.788139 2.545681 1.509169 11 H 3.986095 4.450706 4.704567 2.943999 2.204093 12 C 5.465937 6.145501 6.007594 3.519270 2.502189 13 H 6.007594 6.799569 6.412172 3.771000 2.759066 14 H 6.145501 6.701108 6.799569 4.410911 3.484678 15 C 1.316141 2.092302 2.093306 1.509169 2.545681 16 H 2.069794 2.413196 3.040470 2.204093 2.943999 6 7 8 9 10 6 H 0.000000 7 H 1.754025 0.000000 8 H 2.493328 3.041400 0.000000 9 H 2.436880 2.493328 1.754025 0.000000 10 C 3.464479 2.754280 2.136725 2.132829 0.000000 11 H 3.925935 3.264920 2.498059 3.067859 1.075895 12 C 4.391587 3.394509 3.243212 2.627140 1.316141 13 H 4.470156 3.525711 3.579870 2.441661 2.093306 14 H 5.355568 4.222887 4.140548 3.696624 2.092302 15 C 2.132829 2.136725 2.754280 3.464479 3.076896 16 H 3.067859 2.498059 3.264920 3.925935 2.922133 11 12 13 14 15 11 H 0.000000 12 C 2.069794 0.000000 13 H 3.040470 1.074830 0.000000 14 H 2.413196 1.073481 1.824014 0.000000 15 C 2.922133 4.236635 4.788139 4.909840 0.000000 16 H 2.503853 3.986095 4.704567 4.450706 1.075895 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 0.384267 2.705819 -0.368697 2 1 0 0.382533 3.328645 -1.243023 3 1 0 0.195099 3.200144 0.566780 4 6 0 0.612216 0.478902 0.749261 5 6 0 -0.612216 -0.478902 0.749261 6 1 0 0.603433 1.058520 1.666061 7 1 0 1.515760 -0.122473 0.744367 8 1 0 -1.515760 0.122473 0.744367 9 1 0 -0.603433 -1.058520 1.666061 10 6 0 -0.612216 -1.411387 -0.437358 11 1 0 -0.806293 -0.957712 -1.393424 12 6 0 -0.384267 -2.705819 -0.368697 13 1 0 -0.195099 -3.200144 0.566780 14 1 0 -0.382533 -3.328645 -1.243023 15 6 0 0.612216 1.411387 -0.437358 16 1 0 0.806293 0.957712 -1.393424 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9214733 1.6584917 1.5540509 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 216.5212430143 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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003700 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.691526719 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000008970 -0.000544238 -0.000199302 2 1 0.000013307 0.000109215 0.000041744 3 1 -0.000081571 0.000137657 -0.000024789 4 6 0.000596069 -0.000032708 -0.000377252 5 6 -0.000596069 0.000032708 -0.000377252 6 1 -0.000189826 -0.000054334 0.000102729 7 1 -0.000086966 0.000077892 0.000013367 8 1 0.000086966 -0.000077892 0.000013367 9 1 0.000189826 0.000054334 0.000102729 10 6 -0.000032190 -0.000119770 0.000557875 11 1 0.000060854 0.000048275 -0.000114370 12 6 -0.000008970 0.000544238 -0.000199302 13 1 0.000081571 -0.000137657 -0.000024789 14 1 -0.000013307 -0.000109215 0.000041744 15 6 0.000032190 0.000119770 0.000557875 16 1 -0.000060854 -0.000048275 -0.000114370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596069 RMS 0.000231284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353152 RMS 0.000130361 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.56D-05 DEPred=-3.00D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4466D+00 3.0919D-01 Trust test= 8.52D-01 RLast= 1.03D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00311 0.01253 0.01255 Eigenvalues --- 0.02681 0.02681 0.02727 0.02901 0.03997 Eigenvalues --- 0.04355 0.05355 0.05401 0.09113 0.09361 Eigenvalues --- 0.12726 0.13071 0.14696 0.15959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.21077 0.21986 Eigenvalues --- 0.22000 0.23025 0.27794 0.28519 0.32054 Eigenvalues --- 0.37071 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37321 0.37771 Eigenvalues --- 0.53930 0.67965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.57690496D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85675 0.12295 0.02031 Iteration 1 RMS(Cart)= 0.00301999 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00003 -0.00001 -0.00009 -0.00010 2.02848 R2 2.03113 -0.00001 -0.00003 -0.00005 -0.00007 2.03106 R3 2.48715 0.00031 0.00039 0.00003 0.00042 2.48756 R4 2.93767 0.00033 -0.00034 0.00112 0.00078 2.93845 R5 2.04977 -0.00004 0.00000 -0.00013 -0.00013 2.04964 R6 2.05109 -0.00005 0.00006 -0.00027 -0.00021 2.05088 R7 2.85192 0.00035 0.00015 0.00116 0.00131 2.85323 R8 2.05109 -0.00005 0.00006 -0.00027 -0.00021 2.05088 R9 2.04977 -0.00004 0.00000 -0.00013 -0.00013 2.04964 R10 2.85192 0.00035 0.00015 0.00116 0.00131 2.85323 R11 2.03315 -0.00014 -0.00002 -0.00032 -0.00035 2.03280 R12 2.48715 0.00031 0.00039 0.00003 0.00042 2.48756 R13 2.03113 -0.00001 -0.00003 -0.00005 -0.00007 2.03106 R14 2.02858 -0.00003 -0.00001 -0.00009 -0.00010 2.02848 R15 2.03315 -0.00014 -0.00002 -0.00032 -0.00035 2.03280 A1 2.02835 0.00014 0.00008 0.00107 0.00115 2.02950 A2 2.12753 -0.00008 -0.00009 -0.00049 -0.00059 2.12694 A3 2.12729 -0.00007 0.00002 -0.00056 -0.00055 2.12674 A4 1.89954 -0.00009 -0.00036 -0.00067 -0.00103 1.89852 A5 1.89052 -0.00010 0.00034 -0.00051 -0.00017 1.89035 A6 1.96134 0.00018 0.00071 -0.00062 0.00009 1.96143 A7 1.88244 0.00011 -0.00010 0.00148 0.00138 1.88382 A8 1.91176 -0.00015 -0.00040 -0.00105 -0.00146 1.91031 A9 1.91644 0.00004 -0.00021 0.00146 0.00125 1.91769 A10 1.89052 -0.00010 0.00034 -0.00051 -0.00017 1.89035 A11 1.89954 -0.00009 -0.00036 -0.00067 -0.00103 1.89852 A12 1.96134 0.00018 0.00071 -0.00062 0.00009 1.96143 A13 1.88244 0.00011 -0.00010 0.00148 0.00138 1.88382 A14 1.91644 0.00004 -0.00021 0.00146 0.00125 1.91769 A15 1.91176 -0.00015 -0.00040 -0.00105 -0.00146 1.91031 A16 2.02435 0.00014 0.00021 0.00067 0.00089 2.02523 A17 2.17325 -0.00026 -0.00021 -0.00117 -0.00138 2.17188 A18 2.08555 0.00012 0.00000 0.00050 0.00050 2.08604 A19 2.12729 -0.00007 0.00002 -0.00056 -0.00055 2.12674 A20 2.12753 -0.00008 -0.00009 -0.00049 -0.00059 2.12694 A21 2.02835 0.00014 0.00008 0.00107 0.00115 2.02950 A22 2.17325 -0.00026 -0.00021 -0.00117 -0.00138 2.17188 A23 2.08555 0.00012 0.00000 0.00050 0.00050 2.08604 A24 2.02435 0.00014 0.00021 0.00067 0.00089 2.02523 D1 -3.12808 0.00002 -0.00032 0.00007 -0.00025 -3.12833 D2 0.00346 0.00003 0.00017 0.00054 0.00071 0.00417 D3 0.02001 -0.00011 -0.00134 -0.00218 -0.00352 0.01649 D4 -3.13164 -0.00010 -0.00084 -0.00171 -0.00256 -3.13420 D5 1.10881 -0.00007 0.00304 -0.00415 -0.00111 1.10770 D6 -0.93347 -0.00010 0.00317 -0.00526 -0.00209 -0.93556 D7 -3.05409 0.00003 0.00347 -0.00306 0.00041 -3.05368 D8 -3.13209 -0.00004 0.00291 -0.00304 -0.00013 -3.13222 D9 1.10881 -0.00007 0.00304 -0.00415 -0.00111 1.10770 D10 -1.01180 0.00006 0.00334 -0.00195 0.00139 -1.01042 D11 -1.01180 0.00006 0.00334 -0.00195 0.00139 -1.01042 D12 -3.05409 0.00003 0.00347 -0.00306 0.00041 -3.05368 D13 1.10848 0.00015 0.00377 -0.00086 0.00290 1.11139 D14 1.91043 -0.00004 0.00398 -0.00573 -0.00175 1.90868 D15 -1.22143 -0.00004 0.00350 -0.00618 -0.00268 -1.22411 D16 -0.20319 0.00006 0.00424 -0.00374 0.00051 -0.20268 D17 2.94814 0.00005 0.00376 -0.00419 -0.00043 2.94771 D18 -2.26733 -0.00002 0.00474 -0.00578 -0.00104 -2.26838 D19 0.88399 -0.00003 0.00426 -0.00623 -0.00198 0.88202 D20 -1.22143 -0.00004 0.00350 -0.00618 -0.00268 -1.22411 D21 1.91043 -0.00004 0.00398 -0.00573 -0.00175 1.90868 D22 0.88399 -0.00003 0.00426 -0.00623 -0.00198 0.88202 D23 -2.26733 -0.00002 0.00474 -0.00578 -0.00104 -2.26838 D24 2.94814 0.00005 0.00376 -0.00419 -0.00043 2.94771 D25 -0.20319 0.00006 0.00424 -0.00374 0.00051 -0.20268 D26 0.02001 -0.00011 -0.00134 -0.00218 -0.00352 0.01649 D27 -3.12808 0.00002 -0.00032 0.00007 -0.00025 -3.12833 D28 -3.13164 -0.00010 -0.00084 -0.00171 -0.00256 -3.13420 D29 0.00346 0.00003 0.00017 0.00054 0.00071 0.00417 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.007074 0.001800 NO RMS Displacement 0.003019 0.001200 NO Predicted change in Energy=-3.512222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186306 -2.727865 0.364583 2 1 0 -0.317636 -3.338448 1.237617 3 1 0 -0.476545 -3.167980 -0.572027 4 6 0 0.500157 -0.595247 -0.749523 5 6 0 -0.500157 0.595247 -0.749523 6 1 0 0.370245 -1.160411 -1.666101 7 1 0 1.508308 -0.193459 -0.744694 8 1 0 -1.508308 0.193459 -0.744694 9 1 0 -0.370245 1.160411 -1.666101 10 6 0 -0.306130 1.509202 0.436532 11 1 0 -0.590836 1.108178 1.393233 12 6 0 0.186306 2.727865 0.364583 13 1 0 0.476545 3.167980 -0.572027 14 1 0 0.317636 3.338448 1.237617 15 6 0 0.306130 -1.509202 0.436532 16 1 0 0.590836 -1.108178 1.393233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073428 0.000000 3 H 1.074792 1.824588 0.000000 4 C 2.502103 3.484631 2.757608 0.000000 5 C 3.518922 4.410895 3.767485 1.554962 0.000000 6 H 2.624945 3.694401 2.438110 1.084621 2.163343 7 H 3.244291 4.141809 3.580116 1.085277 2.157780 8 H 3.392981 4.221566 3.520457 2.157780 1.085277 9 H 4.390467 5.354818 4.465788 2.163343 1.084621 10 C 4.239372 4.913408 4.787720 2.546671 1.509863 11 H 3.992116 4.457728 4.707530 2.946748 2.205158 12 C 5.468439 6.149495 6.006463 3.518922 2.502103 13 H 6.006463 6.799936 6.407243 3.767485 2.757608 14 H 6.149495 6.707049 6.799936 4.410895 3.484631 15 C 1.316362 2.092119 2.093159 1.509863 2.546671 16 H 2.070134 2.413222 3.040449 2.205158 2.946748 6 7 8 9 10 6 H 0.000000 7 H 1.754758 0.000000 8 H 2.492172 3.041329 0.000000 9 H 2.436092 2.492172 1.754758 0.000000 10 C 3.464879 2.754367 2.138155 2.132330 0.000000 11 H 3.928065 3.266710 2.499839 3.067720 1.075710 12 C 4.390467 3.392981 3.244291 2.624945 1.316362 13 H 4.465788 3.520457 3.580116 2.438110 2.093159 14 H 5.354818 4.221566 4.141809 3.694401 2.092119 15 C 2.132330 2.138155 2.754367 3.464879 3.079875 16 H 3.067720 2.499839 3.266710 3.928065 2.927543 11 12 13 14 15 11 H 0.000000 12 C 2.070134 0.000000 13 H 3.040449 1.074792 0.000000 14 H 2.413222 1.073428 1.824588 0.000000 15 C 2.927543 4.239372 4.787720 4.913408 0.000000 16 H 2.511690 3.992116 4.707530 4.457728 1.075710 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 0.384239 2.707086 -0.366427 2 1 0 0.382568 3.331631 -1.239461 3 1 0 0.191723 3.197879 0.570183 4 6 0 0.612866 0.478406 0.747679 5 6 0 -0.612866 -0.478406 0.747679 6 1 0 0.603151 1.058227 1.664257 7 1 0 1.515602 -0.123982 0.742849 8 1 0 -1.515602 0.123982 0.742849 9 1 0 -0.603151 -1.058227 1.664257 10 6 0 -0.612866 -1.412729 -0.438377 11 1 0 -0.808086 -0.961324 -1.395077 12 6 0 -0.384239 -2.707086 -0.366427 13 1 0 -0.191723 -3.197879 0.570183 14 1 0 -0.382568 -3.331631 -1.239461 15 6 0 0.612866 1.412729 -0.438377 16 1 0 0.808086 0.961324 -1.395077 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9327406 1.6568178 1.5531925 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 216.4790330682 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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000053 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (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) = -231.691530113 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 -0.000090591 -0.000038091 -0.000032725 2 1 -0.000010746 0.000000221 0.000002585 3 1 0.000043589 -0.000009239 -0.000001090 4 6 0.000068903 -0.000086720 -0.000037694 5 6 -0.000068903 0.000086720 -0.000037694 6 1 -0.000018427 -0.000020577 0.000006577 7 1 -0.000033696 -0.000028996 0.000030860 8 1 0.000033696 0.000028996 0.000030860 9 1 0.000018427 0.000020577 0.000006577 10 6 -0.000133837 -0.000028296 0.000052027 11 1 0.000004206 -0.000015458 -0.000020540 12 6 0.000090591 0.000038091 -0.000032725 13 1 -0.000043589 0.000009239 -0.000001090 14 1 0.000010746 -0.000000221 0.000002585 15 6 0.000133837 0.000028296 0.000052027 16 1 -0.000004206 0.000015458 -0.000020540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133837 RMS 0.000046708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163947 RMS 0.000031026 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.39D-06 DEPred=-3.51D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.4466D+00 3.2564D-02 Trust test= 9.66D-01 RLast= 1.09D-02 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00237 0.00312 0.01253 0.01275 Eigenvalues --- 0.02681 0.02681 0.02741 0.03117 0.04000 Eigenvalues --- 0.04637 0.05191 0.05358 0.09110 0.09721 Eigenvalues --- 0.12724 0.13154 0.14689 0.15857 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.19896 0.21989 Eigenvalues --- 0.22000 0.23114 0.28253 0.28519 0.30801 Eigenvalues --- 0.36951 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37276 0.37330 0.37720 Eigenvalues --- 0.53930 0.68074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.60190806D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94483 0.04235 0.00505 0.00777 Iteration 1 RMS(Cart)= 0.00109494 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R2 2.03106 -0.00001 0.00000 -0.00002 -0.00002 2.03104 R3 2.48756 0.00007 -0.00003 0.00016 0.00014 2.48770 R4 2.93845 0.00016 -0.00009 0.00067 0.00058 2.93903 R5 2.04964 0.00001 0.00002 0.00001 0.00002 2.04966 R6 2.05088 -0.00004 0.00003 -0.00014 -0.00011 2.05077 R7 2.85323 -0.00001 -0.00005 0.00013 0.00008 2.85330 R8 2.05088 -0.00004 0.00003 -0.00014 -0.00011 2.05077 R9 2.04964 0.00001 0.00002 0.00001 0.00002 2.04966 R10 2.85323 -0.00001 -0.00005 0.00013 0.00008 2.85330 R11 2.03280 -0.00001 0.00002 -0.00007 -0.00006 2.03274 R12 2.48756 0.00007 -0.00003 0.00016 0.00014 2.48770 R13 2.03106 -0.00001 0.00000 -0.00002 -0.00002 2.03104 R14 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R15 2.03280 -0.00001 0.00002 -0.00007 -0.00006 2.03274 A1 2.02950 0.00000 -0.00004 0.00012 0.00008 2.02958 A2 2.12694 0.00001 0.00001 -0.00002 -0.00001 2.12693 A3 2.12674 -0.00001 0.00003 -0.00010 -0.00007 2.12667 A4 1.89852 0.00000 0.00001 -0.00005 -0.00004 1.89847 A5 1.89035 0.00000 0.00002 -0.00002 0.00000 1.89036 A6 1.96143 0.00004 0.00009 0.00007 0.00016 1.96159 A7 1.88382 0.00002 -0.00007 0.00037 0.00031 1.88412 A8 1.91031 -0.00002 0.00002 -0.00023 -0.00021 1.91009 A9 1.91769 -0.00003 -0.00008 -0.00013 -0.00021 1.91748 A10 1.89035 0.00000 0.00002 -0.00002 0.00000 1.89036 A11 1.89852 0.00000 0.00001 -0.00005 -0.00004 1.89847 A12 1.96143 0.00004 0.00009 0.00007 0.00016 1.96159 A13 1.88382 0.00002 -0.00007 0.00037 0.00031 1.88412 A14 1.91769 -0.00003 -0.00008 -0.00013 -0.00021 1.91748 A15 1.91031 -0.00002 0.00002 -0.00023 -0.00021 1.91009 A16 2.02523 0.00000 -0.00001 0.00004 0.00002 2.02526 A17 2.17188 -0.00005 0.00004 -0.00036 -0.00031 2.17156 A18 2.08604 0.00005 -0.00003 0.00031 0.00028 2.08632 A19 2.12674 -0.00001 0.00003 -0.00010 -0.00007 2.12667 A20 2.12694 0.00001 0.00001 -0.00002 -0.00001 2.12693 A21 2.02950 0.00000 -0.00004 0.00012 0.00008 2.02958 A22 2.17188 -0.00005 0.00004 -0.00036 -0.00031 2.17156 A23 2.08604 0.00005 -0.00003 0.00031 0.00028 2.08632 A24 2.02523 0.00000 -0.00001 0.00004 0.00002 2.02526 D1 -3.12833 0.00002 -0.00013 0.00104 0.00091 -3.12742 D2 0.00417 0.00000 -0.00007 -0.00027 -0.00034 0.00383 D3 0.01649 0.00005 0.00001 0.00159 0.00160 0.01808 D4 -3.13420 0.00003 0.00007 0.00027 0.00034 -3.13386 D5 1.10770 0.00000 0.00015 -0.00078 -0.00064 1.10707 D6 -0.93556 -0.00002 0.00021 -0.00119 -0.00098 -0.93654 D7 -3.05368 -0.00001 0.00012 -0.00091 -0.00079 -3.05447 D8 -3.13222 0.00002 0.00009 -0.00038 -0.00030 -3.13251 D9 1.10770 0.00000 0.00015 -0.00078 -0.00064 1.10707 D10 -1.01042 0.00000 0.00006 -0.00051 -0.00045 -1.01086 D11 -1.01042 0.00000 0.00006 -0.00051 -0.00045 -1.01086 D12 -3.05368 -0.00001 0.00012 -0.00091 -0.00079 -3.05447 D13 1.11139 -0.00001 0.00003 -0.00063 -0.00060 1.11079 D14 1.90868 0.00000 0.00094 0.00003 0.00097 1.90965 D15 -1.22411 0.00002 0.00089 0.00130 0.00218 -1.22192 D16 -0.20268 -0.00001 0.00086 0.00020 0.00106 -0.20162 D17 2.94771 0.00001 0.00080 0.00147 0.00228 2.94999 D18 -2.26838 0.00000 0.00098 -0.00004 0.00094 -2.26744 D19 0.88202 0.00002 0.00092 0.00123 0.00215 0.88417 D20 -1.22411 0.00002 0.00089 0.00130 0.00218 -1.22192 D21 1.90868 0.00000 0.00094 0.00003 0.00097 1.90965 D22 0.88202 0.00002 0.00092 0.00123 0.00215 0.88417 D23 -2.26838 0.00000 0.00098 -0.00004 0.00094 -2.26744 D24 2.94771 0.00001 0.00080 0.00147 0.00228 2.94999 D25 -0.20268 -0.00001 0.00086 0.00020 0.00106 -0.20162 D26 0.01649 0.00005 0.00001 0.00159 0.00160 0.01808 D27 -3.12833 0.00002 -0.00013 0.00104 0.00091 -3.12742 D28 -3.13420 0.00003 0.00007 0.00027 0.00034 -3.13386 D29 0.00417 0.00000 -0.00007 -0.00027 -0.00034 0.00383 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003816 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-3.102673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186147 -2.728288 0.364487 2 1 0 -0.318392 -3.338667 1.237525 3 1 0 -0.474526 -3.168879 -0.572462 4 6 0 0.499955 -0.595617 -0.749502 5 6 0 -0.499955 0.595617 -0.749502 6 1 0 0.369381 -1.160983 -1.665877 7 1 0 1.508258 -0.194361 -0.744825 8 1 0 -1.508258 0.194361 -0.744825 9 1 0 -0.369381 1.160983 -1.665877 10 6 0 -0.305920 1.509414 0.436726 11 1 0 -0.589130 1.107704 1.393548 12 6 0 0.186147 2.728288 0.364487 13 1 0 0.474526 3.168879 -0.572462 14 1 0 0.318392 3.338667 1.237525 15 6 0 0.305920 -1.509414 0.436726 16 1 0 0.589130 -1.107704 1.393548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073428 0.000000 3 H 1.074782 1.824626 0.000000 4 C 2.501997 3.484579 2.757287 0.000000 5 C 3.519629 4.411330 3.768743 1.555269 0.000000 6 H 2.624392 3.693925 2.437085 1.084634 2.163592 7 H 3.243820 4.141621 3.578952 1.085220 2.158011 8 H 3.394175 4.222296 3.522740 2.158011 1.085220 9 H 4.391170 5.355296 4.467026 2.163592 1.084634 10 C 4.240010 4.913790 4.788874 2.547102 1.509904 11 H 3.992016 4.457338 4.708237 2.946196 2.205186 12 C 5.469261 6.150179 6.007574 3.519629 2.501997 13 H 6.007574 6.800951 6.408423 3.768743 2.757287 14 H 6.150179 6.707630 6.800951 4.411330 3.484579 15 C 1.316435 2.092179 2.093175 1.509904 2.547102 16 H 2.070342 2.413532 3.040560 2.205186 2.946196 6 7 8 9 10 6 H 0.000000 7 H 1.754918 0.000000 8 H 2.492152 3.041460 0.000000 9 H 2.436656 2.492152 1.754918 0.000000 10 C 3.465254 2.755024 2.138000 2.132221 0.000000 11 H 3.927564 3.266045 2.500326 3.067769 1.075680 12 C 4.391170 3.394175 3.243820 2.624392 1.316435 13 H 4.467026 3.522740 3.578952 2.437085 2.093175 14 H 5.355296 4.222296 4.141621 3.693925 2.092179 15 C 2.132221 2.138000 2.755024 3.465254 3.080207 16 H 3.067769 2.500326 3.266045 3.927564 2.926761 11 12 13 14 15 11 H 0.000000 12 C 2.070342 0.000000 13 H 3.040560 1.074782 0.000000 14 H 2.413532 1.073428 1.824626 0.000000 15 C 2.926761 4.240010 4.788874 4.913790 0.000000 16 H 2.509248 3.992016 4.708237 4.457338 1.075680 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 0.384601 2.707450 -0.366306 2 1 0 0.382021 3.331986 -1.239343 3 1 0 0.194026 3.198332 0.570644 4 6 0 0.612766 0.478783 0.747683 5 6 0 -0.612766 -0.478783 0.747683 6 1 0 0.602471 1.058939 1.664058 7 1 0 1.515735 -0.123156 0.743006 8 1 0 -1.515735 0.123156 0.743006 9 1 0 -0.602471 -1.058939 1.664058 10 6 0 -0.612766 -1.412953 -0.438544 11 1 0 -0.806361 -0.961178 -1.395367 12 6 0 -0.384601 -2.707450 -0.366306 13 1 0 -0.194026 -3.198332 0.570644 14 1 0 -0.382021 -3.331986 -1.239343 15 6 0 0.612766 1.412953 -0.438544 16 1 0 0.806361 0.961178 -1.395367 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9357269 1.6563882 1.5527155 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 216.4664439836 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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (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) = -231.691530317 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.000029286 0.000024310 0.000010113 2 1 0.000003522 -0.000010378 -0.000002412 3 1 -0.000003575 0.000003188 0.000005642 4 6 0.000024255 -0.000027789 0.000015712 5 6 -0.000024255 0.000027789 0.000015712 6 1 0.000005603 0.000016911 0.000001852 7 1 -0.000001364 0.000005131 -0.000008497 8 1 0.000001364 -0.000005131 -0.000008497 9 1 -0.000005603 -0.000016911 0.000001852 10 6 0.000075645 -0.000013161 -0.000019530 11 1 -0.000016382 0.000010857 -0.000002881 12 6 -0.000029286 -0.000024310 0.000010113 13 1 0.000003575 -0.000003188 0.000005642 14 1 -0.000003522 0.000010378 -0.000002412 15 6 -0.000075645 0.000013161 -0.000019530 16 1 0.000016382 -0.000010857 -0.000002881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075645 RMS 0.000020848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027512 RMS 0.000009714 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -2.04D-07 DEPred=-3.10D-07 R= 6.58D-01 Trust test= 6.58D-01 RLast= 6.89D-03 DXMaxT set to 8.60D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00237 0.00318 0.01253 0.01571 Eigenvalues --- 0.02681 0.02681 0.02785 0.03176 0.04000 Eigenvalues --- 0.04649 0.05231 0.05358 0.09111 0.09794 Eigenvalues --- 0.12725 0.13141 0.14693 0.15736 0.16000 Eigenvalues --- 0.16000 0.16000 0.16135 0.19902 0.21990 Eigenvalues --- 0.22000 0.23056 0.28266 0.28519 0.30494 Eigenvalues --- 0.36734 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37413 0.37616 Eigenvalues --- 0.53930 0.68595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.91328328D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73930 0.25500 0.00588 -0.00217 0.00199 Iteration 1 RMS(Cart)= 0.00023867 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.86D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R2 2.03104 -0.00001 0.00000 -0.00002 -0.00001 2.03103 R3 2.48770 -0.00003 -0.00005 0.00003 -0.00002 2.48768 R4 2.93903 -0.00001 -0.00016 0.00018 0.00001 2.93905 R5 2.04966 -0.00001 0.00000 -0.00002 -0.00002 2.04964 R6 2.05077 0.00000 0.00003 -0.00004 -0.00001 2.05076 R7 2.85330 -0.00002 -0.00002 -0.00002 -0.00005 2.85326 R8 2.05077 0.00000 0.00003 -0.00004 -0.00001 2.05076 R9 2.04966 -0.00001 0.00000 -0.00002 -0.00002 2.04964 R10 2.85330 -0.00002 -0.00002 -0.00002 -0.00005 2.85326 R11 2.03274 0.00000 0.00002 -0.00002 -0.00001 2.03273 R12 2.48770 -0.00003 -0.00005 0.00003 -0.00002 2.48768 R13 2.03104 -0.00001 0.00000 -0.00002 -0.00001 2.03103 R14 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03274 0.00000 0.00002 -0.00002 -0.00001 2.03273 A1 2.02958 -0.00001 -0.00002 -0.00001 -0.00003 2.02955 A2 2.12693 0.00001 0.00000 0.00005 0.00005 2.12698 A3 2.12667 0.00000 0.00002 -0.00004 -0.00002 2.12665 A4 1.89847 0.00000 0.00001 -0.00003 -0.00002 1.89845 A5 1.89036 0.00000 -0.00001 0.00000 -0.00001 1.89035 A6 1.96159 -0.00002 -0.00003 0.00000 -0.00004 1.96156 A7 1.88412 -0.00001 -0.00008 0.00004 -0.00004 1.88408 A8 1.91009 0.00001 0.00005 0.00002 0.00007 1.91016 A9 1.91748 0.00001 0.00005 -0.00001 0.00003 1.91752 A10 1.89036 0.00000 -0.00001 0.00000 -0.00001 1.89035 A11 1.89847 0.00000 0.00001 -0.00003 -0.00002 1.89845 A12 1.96159 -0.00002 -0.00003 0.00000 -0.00004 1.96156 A13 1.88412 -0.00001 -0.00008 0.00004 -0.00004 1.88408 A14 1.91748 0.00001 0.00005 -0.00001 0.00003 1.91752 A15 1.91009 0.00001 0.00005 0.00002 0.00007 1.91016 A16 2.02526 0.00000 -0.00001 0.00000 -0.00001 2.02525 A17 2.17156 0.00001 0.00009 -0.00005 0.00004 2.17160 A18 2.08632 -0.00001 -0.00008 0.00005 -0.00002 2.08630 A19 2.12667 0.00000 0.00002 -0.00004 -0.00002 2.12665 A20 2.12693 0.00001 0.00000 0.00005 0.00005 2.12698 A21 2.02958 -0.00001 -0.00002 -0.00001 -0.00003 2.02955 A22 2.17156 0.00001 0.00009 -0.00005 0.00004 2.17160 A23 2.08632 -0.00001 -0.00008 0.00005 -0.00002 2.08630 A24 2.02526 0.00000 -0.00001 0.00000 -0.00001 2.02525 D1 -3.12742 -0.00002 -0.00027 -0.00030 -0.00058 -3.12800 D2 0.00383 0.00000 0.00007 0.00025 0.00032 0.00415 D3 0.01808 -0.00001 -0.00042 -0.00003 -0.00044 0.01764 D4 -3.13386 0.00000 -0.00007 0.00053 0.00045 -3.13340 D5 1.10707 0.00000 0.00011 0.00013 0.00023 1.10730 D6 -0.93654 0.00001 0.00020 0.00010 0.00030 -0.93624 D7 -3.05447 0.00000 0.00014 0.00011 0.00025 -3.05422 D8 -3.13251 -0.00001 0.00001 0.00016 0.00017 -3.13235 D9 1.10707 0.00000 0.00011 0.00013 0.00023 1.10730 D10 -1.01086 0.00000 0.00005 0.00013 0.00018 -1.01068 D11 -1.01086 0.00000 0.00005 0.00013 0.00018 -1.01068 D12 -3.05447 0.00000 0.00014 0.00011 0.00025 -3.05422 D13 1.11079 0.00000 0.00009 0.00011 0.00020 1.11098 D14 1.90965 0.00001 -0.00008 0.00035 0.00027 1.90992 D15 -1.22192 -0.00001 -0.00042 -0.00019 -0.00060 -1.22253 D16 -0.20162 0.00001 -0.00011 0.00038 0.00027 -0.20135 D17 2.94999 -0.00001 -0.00045 -0.00015 -0.00060 2.94939 D18 -2.26744 0.00000 -0.00008 0.00034 0.00026 -2.26718 D19 0.88417 -0.00001 -0.00041 -0.00020 -0.00061 0.88356 D20 -1.22192 -0.00001 -0.00042 -0.00019 -0.00060 -1.22253 D21 1.90965 0.00001 -0.00008 0.00035 0.00027 1.90992 D22 0.88417 -0.00001 -0.00041 -0.00020 -0.00061 0.88356 D23 -2.26744 0.00000 -0.00008 0.00034 0.00026 -2.26718 D24 2.94999 -0.00001 -0.00045 -0.00015 -0.00060 2.94939 D25 -0.20162 0.00001 -0.00011 0.00038 0.00027 -0.20135 D26 0.01808 -0.00001 -0.00042 -0.00003 -0.00044 0.01764 D27 -3.12742 -0.00002 -0.00027 -0.00030 -0.00058 -3.12800 D28 -3.13386 0.00000 -0.00007 0.00053 0.00045 -3.13340 D29 0.00383 0.00000 0.00007 0.00025 0.00032 0.00415 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-4.742382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5553 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5099 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0852 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5099 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0757 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2865 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.864 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8491 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.7746 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.3094 -DE/DX = 0.0 ! ! A6 A(5,4,15) 112.391 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.9523 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.4403 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.8638 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.3094 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.7746 -DE/DX = 0.0 ! ! A12 A(4,5,10) 112.391 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.9523 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.8638 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.4403 -DE/DX = 0.0 ! ! A16 A(5,10,11) 116.0386 -DE/DX = 0.0 ! ! A17 A(5,10,12) 124.4213 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.5376 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.8491 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.864 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.2865 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.4213 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.5376 -DE/DX = 0.0 ! ! A24 A(4,15,16) 116.0386 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -179.188 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 0.2192 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 1.036 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -179.5568 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 63.4302 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -53.6599 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -175.0082 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -179.4798 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 63.4302 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -57.9182 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -57.9182 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -175.0082 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 63.6434 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 109.4148 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -70.0111 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -11.5521 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 169.022 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -129.9146 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 50.6594 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -70.0111 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 109.4148 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 50.6594 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -129.9146 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 169.022 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -11.5521 -DE/DX = 0.0 ! ! D26 D(5,10,12,13) 1.036 -DE/DX = 0.0 ! ! D27 D(5,10,12,14) -179.188 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.5568 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.2192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186147 -2.728288 0.364487 2 1 0 -0.318392 -3.338667 1.237525 3 1 0 -0.474526 -3.168879 -0.572462 4 6 0 0.499955 -0.595617 -0.749502 5 6 0 -0.499955 0.595617 -0.749502 6 1 0 0.369381 -1.160983 -1.665877 7 1 0 1.508258 -0.194361 -0.744825 8 1 0 -1.508258 0.194361 -0.744825 9 1 0 -0.369381 1.160983 -1.665877 10 6 0 -0.305920 1.509414 0.436726 11 1 0 -0.589130 1.107704 1.393548 12 6 0 0.186147 2.728288 0.364487 13 1 0 0.474526 3.168879 -0.572462 14 1 0 0.318392 3.338667 1.237525 15 6 0 0.305920 -1.509414 0.436726 16 1 0 0.589130 -1.107704 1.393548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073428 0.000000 3 H 1.074782 1.824626 0.000000 4 C 2.501997 3.484579 2.757287 0.000000 5 C 3.519629 4.411330 3.768743 1.555269 0.000000 6 H 2.624392 3.693925 2.437085 1.084634 2.163592 7 H 3.243820 4.141621 3.578952 1.085220 2.158011 8 H 3.394175 4.222296 3.522740 2.158011 1.085220 9 H 4.391170 5.355296 4.467026 2.163592 1.084634 10 C 4.240010 4.913790 4.788874 2.547102 1.509904 11 H 3.992016 4.457338 4.708237 2.946196 2.205186 12 C 5.469261 6.150179 6.007574 3.519629 2.501997 13 H 6.007574 6.800951 6.408423 3.768743 2.757287 14 H 6.150179 6.707630 6.800951 4.411330 3.484579 15 C 1.316435 2.092179 2.093175 1.509904 2.547102 16 H 2.070342 2.413532 3.040560 2.205186 2.946196 6 7 8 9 10 6 H 0.000000 7 H 1.754918 0.000000 8 H 2.492152 3.041460 0.000000 9 H 2.436656 2.492152 1.754918 0.000000 10 C 3.465254 2.755024 2.138000 2.132221 0.000000 11 H 3.927564 3.266045 2.500326 3.067769 1.075680 12 C 4.391170 3.394175 3.243820 2.624392 1.316435 13 H 4.467026 3.522740 3.578952 2.437085 2.093175 14 H 5.355296 4.222296 4.141621 3.693925 2.092179 15 C 2.132221 2.138000 2.755024 3.465254 3.080207 16 H 3.067769 2.500326 3.266045 3.927564 2.926761 11 12 13 14 15 11 H 0.000000 12 C 2.070342 0.000000 13 H 3.040560 1.074782 0.000000 14 H 2.413532 1.073428 1.824626 0.000000 15 C 2.926761 4.240010 4.788874 4.913790 0.000000 16 H 2.509248 3.992016 4.708237 4.457338 1.075680 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 0.384601 2.707450 -0.366306 2 1 0 0.382021 3.331986 -1.239343 3 1 0 0.194026 3.198332 0.570644 4 6 0 0.612766 0.478783 0.747683 5 6 0 -0.612766 -0.478783 0.747683 6 1 0 0.602471 1.058939 1.664058 7 1 0 1.515735 -0.123156 0.743006 8 1 0 -1.515735 0.123156 0.743006 9 1 0 -0.602471 -1.058939 1.664058 10 6 0 -0.612766 -1.412953 -0.438544 11 1 0 -0.806361 -0.961178 -1.395367 12 6 0 -0.384601 -2.707450 -0.366306 13 1 0 -0.194026 -3.198332 0.570644 14 1 0 -0.382021 -3.331986 -1.239343 15 6 0 0.612766 1.412953 -0.438544 16 1 0 0.806361 0.961178 -1.395367 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9357269 1.6563882 1.5527155 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17196 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09950 -1.05162 -0.97617 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65877 -0.64044 -0.61204 Alpha occ. eigenvalues -- -0.56498 -0.55841 -0.53462 -0.50904 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37321 -0.35205 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28324 0.29462 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33531 0.34623 0.36224 0.37544 Alpha virt. eigenvalues -- 0.38048 0.39776 0.45086 0.49779 0.52816 Alpha virt. eigenvalues -- 0.58397 0.61655 0.85085 0.89120 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98750 1.01039 1.02237 1.03406 Alpha virt. eigenvalues -- 1.09213 1.09387 1.11377 1.11960 1.13217 Alpha virt. eigenvalues -- 1.19799 1.20944 1.28283 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37779 1.39429 1.41416 1.43195 Alpha virt. eigenvalues -- 1.43666 1.45671 1.63142 1.64852 1.67825 Alpha virt. eigenvalues -- 1.72745 1.76908 1.99123 2.09015 2.35743 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196580 0.396482 0.399739 -0.081040 0.000614 0.001129 2 H 0.396482 0.466164 -0.021689 0.002589 -0.000067 0.000060 3 H 0.399739 -0.021689 0.469874 -0.001878 0.000052 0.002310 4 C -0.081040 0.002589 -0.001878 5.452875 0.249701 0.391611 5 C 0.000614 -0.000067 0.000052 0.249701 5.452875 -0.039387 6 H 0.001129 0.000060 0.002310 0.391611 -0.039387 0.496413 7 H 0.001478 -0.000060 0.000056 0.382221 -0.048027 -0.022049 8 H 0.001359 -0.000012 0.000085 -0.048027 0.382221 -0.000592 9 H -0.000035 0.000001 -0.000002 -0.039387 0.391611 -0.002237 10 C 0.000114 0.000002 0.000000 -0.089691 0.269587 0.003775 11 H 0.000110 -0.000002 0.000000 -0.000601 -0.038316 -0.000032 12 C 0.000000 0.000000 0.000000 0.000614 -0.081040 -0.000035 13 H 0.000000 0.000000 0.000000 0.000052 -0.001878 -0.000002 14 H 0.000000 0.000000 0.000000 -0.000067 0.002589 0.000001 15 C 0.541305 -0.051313 -0.054860 0.269587 -0.089691 -0.050745 16 H -0.041778 -0.001996 0.002279 -0.038316 -0.000601 0.002159 7 8 9 10 11 12 1 C 0.001478 0.001359 -0.000035 0.000114 0.000110 0.000000 2 H -0.000060 -0.000012 0.000001 0.000002 -0.000002 0.000000 3 H 0.000056 0.000085 -0.000002 0.000000 0.000000 0.000000 4 C 0.382221 -0.048027 -0.039387 -0.089691 -0.000601 0.000614 5 C -0.048027 0.382221 0.391611 0.269587 -0.038316 -0.081040 6 H -0.022049 -0.000592 -0.002237 0.003775 -0.000032 -0.000035 7 H 0.503042 0.003401 -0.000592 -0.000133 0.000242 0.001359 8 H 0.003401 0.503042 -0.022049 -0.046033 -0.000702 0.001478 9 H -0.000592 -0.022049 0.496413 -0.050745 0.002159 0.001129 10 C -0.000133 -0.046033 -0.050745 5.292903 0.398315 0.541305 11 H 0.000242 -0.000702 0.002159 0.398315 0.454057 -0.041778 12 C 0.001359 0.001478 0.001129 0.541305 -0.041778 5.196580 13 H 0.000085 0.000056 0.002310 -0.054860 0.002279 0.399739 14 H -0.000012 -0.000060 0.000060 -0.051313 -0.001996 0.396482 15 C -0.046033 -0.000133 0.003775 0.000229 0.001727 0.000114 16 H -0.000702 0.000242 -0.000032 0.001727 0.000277 0.000110 13 14 15 16 1 C 0.000000 0.000000 0.541305 -0.041778 2 H 0.000000 0.000000 -0.051313 -0.001996 3 H 0.000000 0.000000 -0.054860 0.002279 4 C 0.000052 -0.000067 0.269587 -0.038316 5 C -0.001878 0.002589 -0.089691 -0.000601 6 H -0.000002 0.000001 -0.050745 0.002159 7 H 0.000085 -0.000012 -0.046033 -0.000702 8 H 0.000056 -0.000060 -0.000133 0.000242 9 H 0.002310 0.000060 0.003775 -0.000032 10 C -0.054860 -0.051313 0.000229 0.001727 11 H 0.002279 -0.001996 0.001727 0.000277 12 C 0.399739 0.396482 0.000114 0.000110 13 H 0.469874 -0.021689 0.000000 0.000000 14 H -0.021689 0.466164 0.000002 -0.000002 15 C 0.000000 0.000002 5.292903 0.398315 16 H 0.000000 -0.000002 0.398315 0.454057 Mulliken charges: 1 1 C -0.416058 2 H 0.209842 3 H 0.204034 4 C -0.450243 5 C -0.450243 6 H 0.217622 7 H 0.225725 8 H 0.225725 9 H 0.217622 10 C -0.215183 11 H 0.224261 12 C -0.416058 13 H 0.204034 14 H 0.209842 15 C -0.215183 16 H 0.224261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002182 4 C -0.006897 5 C -0.006897 10 C 0.009078 12 C -0.002182 15 C 0.009078 Electronic spatial extent (au): = 815.8470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1280 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3071 YY= -38.0579 ZZ= -36.5655 XY= -1.4290 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3302 YY= 0.9189 ZZ= 2.4113 XY= -1.4290 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6825 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9071 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0965 XYZ= -1.0461 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.3825 YYYY= -798.1431 ZZZZ= -147.3126 XXXY= -97.8022 XXXZ= 0.0000 YYYX= -93.9300 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0303 XXZZ= -48.6005 YYZZ= -150.4748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.2813 N-N= 2.164664439836D+02 E-N=-9.711196205611D+02 KE= 2.312812219662D+02 Symmetry A KE= 1.167038705352D+02 Symmetry B KE= 1.145773514310D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\04-Feb-2014\0\\# op t hf/3-21g geom=connectivity\\GUACHE 1,5 HEXADIENE- OPT\\0,1\C,-0.1861 474128,-2.7282876949,0.3644871228\H,-0.3183921447,-3.3386674205,1.2375 248256\H,-0.474525745,-3.1688794884,-0.572462207\C,0.499955281,-0.5956 17413,-0.7495015346\C,-0.499955281,0.595617413,-0.7495015346\H,0.36938 06148,-1.1609827972,-1.6658765287\H,1.5082583447,-0.1943612305,-0.7448 247152\H,-1.5082583447,0.1943612305,-0.7448247152\H,-0.3693806148,1.16 09827972,-1.6658765287\C,-0.3059202954,1.509414125,0.4367255236\H,-0.5 891299909,1.1077037113,1.3935481234\C,0.1861474128,2.7282876949,0.3644 871228\H,0.474525745,3.1688794884,-0.572462207\H,0.3183921447,3.338667 4205,1.2375248256\C,0.3059202954,-1.509414125,0.4367255236\H,0.5891299 909,-1.1077037113,1.3935481234\\Version=EM64M-G09RevD.01\State=1-A\HF= -231.6915303\RMSD=4.849e-09\RMSF=2.085e-05\Dipole=0.,0.,-0.0503483\Qua drupole=-1.9079204,0.1151554,1.792765,1.6126315,0.,0.\PG=C02 [X(C6H10) ]\\@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 38.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 16:09:35 2014.