Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gauche/Gau-1476.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= 1501. 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. 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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_2.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 -0.23526 -2.0501 1.01914 H 0.2115 -2.47676 1.89279 H -1.28647 -2.15586 0.84981 C -0.11271 -0.76171 -1.13033 C 0.11271 0.76171 -1.13033 H -1.16286 -0.96687 -1.13033 H 0.33405 -1.18836 -2.00398 H -0.33405 1.18836 -2.00398 H 1.16286 0.96687 -1.13033 C -0.5303 1.37577 0.12708 H -1.58151 1.27001 0.2964 C 0.23526 2.0501 1.01914 H 1.28647 2.15586 0.84981 H -0.2115 2.47676 1.89279 C 0.5303 -1.37577 0.12708 H 1.58151 -1.27001 0.2964 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) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -179.9999 estimate D2E/DX2 ! ! D5 D(6,4,5,8) -60.0 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -180.0 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 60.0 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 60.0 estimate D2E/DX2 ! ! D9 D(7,4,5,9) -60.0 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -180.0 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -180.0 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 60.0 estimate D2E/DX2 ! ! D13 D(15,4,5,10) -60.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 120.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -60.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 0.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 180.0 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) -60.0 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 120.0 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) 180.0 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 0.0 estimate D2E/DX2 ! ! D26 D(5,10,12,13) 0.0001 estimate D2E/DX2 ! ! D27 D(5,10,12,14) -180.0 estimate D2E/DX2 ! ! D28 D(11,10,12,13) -179.9999 estimate D2E/DX2 ! ! D29 D(11,10,12,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235262 -2.050103 1.019135 2 1 0 0.211501 -2.476760 1.892787 3 1 0 -1.286472 -2.155865 0.849809 4 6 0 -0.112708 -0.761707 -1.130328 5 6 0 0.112708 0.761707 -1.130328 6 1 0 -1.162855 -0.966868 -1.130328 7 1 0 0.334055 -1.188363 -2.003979 8 1 0 -0.334055 1.188363 -2.003979 9 1 0 1.162855 0.966868 -1.130328 10 6 0 -0.530296 1.375773 0.127077 11 1 0 -1.581507 1.270012 0.296403 12 6 0 0.235262 2.050103 1.019135 13 1 0 1.286472 2.155865 0.849809 14 1 0 -0.211501 2.476760 1.892787 15 6 0 0.530296 -1.375773 0.127077 16 1 0 1.581507 -1.270012 0.296403 --------------------------------------------------------------------- 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 4.431325 3.793530 1.540000 0.000000 6 H 2.579538 3.647992 2.312993 1.070000 2.148263 7 H 3.194673 4.106065 3.421443 1.070000 2.148263 8 H 4.431325 5.377317 4.498340 2.148263 1.070000 9 H 3.959424 4.680050 4.435268 2.148263 1.070000 10 C 3.552385 4.302325 3.683288 2.514809 1.540000 11 H 3.654844 4.449901 3.482806 2.884581 2.272510 12 C 4.127115 4.610457 4.475992 3.556339 2.509019 13 H 4.475992 4.868734 5.021061 3.793530 2.691159 14 H 4.610457 4.971547 4.868734 4.431325 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 2.425200 3.052261 2.272510 2.884581 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.468846 2.468846 0.000000 9 H 3.024610 2.468846 1.747303 0.000000 10 C 2.732978 3.444314 2.148263 2.148263 0.000000 11 H 2.685975 3.873596 2.618121 3.107890 1.070000 12 C 3.959424 4.431325 3.194673 2.579538 1.355200 13 H 4.435268 4.498340 3.421443 2.312993 2.105120 14 H 4.680050 5.377317 4.106065 3.647992 2.105120 15 C 2.148263 2.148263 3.444314 2.732978 2.948876 16 H 3.107890 2.618121 3.873596 2.685975 3.389479 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 3.389479 3.552385 3.683288 4.302325 0.000000 16 H 4.056647 3.654844 3.482806 4.449901 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 0.623983 -1.966956 -1.019135 2 1 0 0.267316 -2.471358 -1.892787 3 1 0 1.675968 -1.869197 -0.849809 4 6 0 0.256667 -0.725963 1.130328 5 6 0 -0.256667 0.725963 1.130328 6 1 0 1.326667 -0.725963 1.130328 7 1 0 -0.100000 -1.230366 2.003979 8 1 0 0.100000 1.230366 2.003979 9 1 0 -1.326667 0.725963 1.130328 10 6 0 0.256667 1.451926 -0.127077 11 1 0 1.308651 1.549686 -0.296403 12 6 0 -0.623983 1.966956 -1.019135 13 1 0 -1.675968 1.869197 -0.849809 14 1 0 -0.267316 2.471358 -1.892787 15 6 0 -0.256667 -1.451926 -0.127077 16 1 0 -1.308651 -1.549686 -0.296403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3041099 2.4095931 1.9037908 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 219.6682380097 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= 6.56D-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) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) = -231.682485304 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17511 -11.17459 -11.16602 -11.16588 -11.15636 Alpha occ. eigenvalues -- -11.15635 -1.09461 -1.03398 -0.97017 -0.85701 Alpha occ. eigenvalues -- -0.75992 -0.75920 -0.64672 -0.63143 -0.60093 Alpha occ. eigenvalues -- -0.58814 -0.55213 -0.52834 -0.49643 -0.48314 Alpha occ. eigenvalues -- -0.46251 -0.35455 -0.34372 Alpha virt. eigenvalues -- 0.18587 0.18809 0.28521 0.28881 0.30738 Alpha virt. eigenvalues -- 0.32355 0.33367 0.36036 0.36781 0.37731 Alpha virt. eigenvalues -- 0.38619 0.38783 0.43832 0.48530 0.51070 Alpha virt. eigenvalues -- 0.57078 0.59767 0.85052 0.91663 0.94595 Alpha virt. eigenvalues -- 0.94897 0.95235 1.01360 1.02979 1.03211 Alpha virt. eigenvalues -- 1.09381 1.09449 1.09786 1.10181 1.15269 Alpha virt. eigenvalues -- 1.18923 1.22414 1.28882 1.31150 1.35031 Alpha virt. eigenvalues -- 1.35716 1.38742 1.39132 1.40496 1.45557 Alpha virt. eigenvalues -- 1.45640 1.49441 1.59120 1.62596 1.66354 Alpha virt. eigenvalues -- 1.73769 1.78551 1.96108 2.22725 2.23804 Alpha virt. eigenvalues -- 2.48295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205612 0.393888 0.399968 -0.083897 0.001165 0.001093 2 H 0.393888 0.466662 -0.019101 0.002689 -0.000082 0.000094 3 H 0.399968 -0.019101 0.466884 -0.002130 0.000018 0.002251 4 C -0.083897 0.002689 -0.002130 5.458053 0.232163 0.393793 5 C 0.001165 -0.000082 0.000018 0.232163 5.458053 -0.043610 6 H 0.001093 0.000094 0.002251 0.393793 -0.043610 0.492635 7 H 0.001116 -0.000061 0.000094 0.387131 -0.044967 -0.021886 8 H -0.000066 0.000001 0.000000 -0.044967 0.387131 -0.001391 9 H 0.000074 0.000001 0.000004 -0.043610 0.393793 0.003082 10 C 0.000673 0.000017 0.000069 -0.096804 0.283717 -0.001436 11 H 0.000089 0.000002 0.000062 -0.000217 -0.032154 0.001416 12 C -0.000240 0.000013 -0.000001 0.001165 -0.083897 0.000074 13 H -0.000001 0.000000 0.000000 0.000018 -0.002130 0.000004 14 H 0.000013 0.000000 0.000000 -0.000082 0.002689 0.000001 15 C 0.538011 -0.051280 -0.053861 0.283717 -0.096804 -0.047151 16 H -0.038162 -0.001267 0.001997 -0.032154 -0.000217 0.001726 7 8 9 10 11 12 1 C 0.001116 -0.000066 0.000074 0.000673 0.000089 -0.000240 2 H -0.000061 0.000001 0.000001 0.000017 0.000002 0.000013 3 H 0.000094 0.000000 0.000004 0.000069 0.000062 -0.000001 4 C 0.387131 -0.044967 -0.043610 -0.096804 -0.000217 0.001165 5 C -0.044967 0.387131 0.393793 0.283717 -0.032154 -0.083897 6 H -0.021886 -0.001391 0.003082 -0.001436 0.001416 0.000074 7 H 0.498306 -0.001201 -0.001391 0.004142 -0.000021 -0.000066 8 H -0.001201 0.498306 -0.021886 -0.046094 -0.000054 0.001116 9 H -0.001391 -0.021886 0.492635 -0.047151 0.001726 0.001093 10 C 0.004142 -0.046094 -0.047151 5.279162 0.397291 0.538011 11 H -0.000021 -0.000054 0.001726 0.397291 0.448153 -0.038162 12 C -0.000066 0.001116 0.001093 0.538011 -0.038162 5.205612 13 H 0.000000 0.000094 0.002251 -0.053861 0.001997 0.399968 14 H 0.000001 -0.000061 0.000094 -0.051280 -0.001267 0.393888 15 C -0.046094 0.004142 -0.001436 -0.003392 0.000142 0.000673 16 H -0.000054 -0.000021 0.001416 0.000142 0.000015 0.000089 13 14 15 16 1 C -0.000001 0.000013 0.538011 -0.038162 2 H 0.000000 0.000000 -0.051280 -0.001267 3 H 0.000000 0.000000 -0.053861 0.001997 4 C 0.000018 -0.000082 0.283717 -0.032154 5 C -0.002130 0.002689 -0.096804 -0.000217 6 H 0.000004 0.000001 -0.047151 0.001726 7 H 0.000000 0.000001 -0.046094 -0.000054 8 H 0.000094 -0.000061 0.004142 -0.000021 9 H 0.002251 0.000094 -0.001436 0.001416 10 C -0.053861 -0.051280 -0.003392 0.000142 11 H 0.001997 -0.001267 0.000142 0.000015 12 C 0.399968 0.393888 0.000673 0.000089 13 H 0.466884 -0.019101 0.000069 0.000062 14 H -0.019101 0.466662 0.000017 0.000002 15 C 0.000069 0.000017 5.279162 0.397291 16 H 0.000062 0.000002 0.397291 0.448153 Mulliken charges: 1 1 C -0.419335 2 H 0.208425 3 H 0.203747 4 C -0.454867 5 C -0.454867 6 H 0.219305 7 H 0.224948 8 H 0.224948 9 H 0.219305 10 C -0.203205 11 H 0.220982 12 C -0.419335 13 H 0.203747 14 H 0.208425 15 C -0.203205 16 H 0.220982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007162 4 C -0.010614 5 C -0.010614 10 C 0.017777 12 C -0.007162 15 C 0.017777 Electronic spatial extent (au): = 702.7541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4006 Tot= 0.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9512 YY= -42.5486 ZZ= -38.2871 XY= 0.6957 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9778 YY= -3.6197 ZZ= 0.6419 XY= 0.6957 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8305 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6727 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.2204 XYZ= 0.4662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.1956 YYYY= -635.5275 ZZZZ= -264.0924 XXXY= 42.1667 XXXZ= 0.0000 YYYX= 52.5610 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.1835 XXZZ= -66.9293 YYZZ= -125.9339 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.6190 N-N= 2.196682380097D+02 E-N=-9.774999303228D+02 KE= 2.311129390585D+02 Symmetry A KE= 1.165783743330D+02 Symmetry B KE= 1.145345647256D+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 0.037190623 0.024807969 -0.031989248 2 1 -0.003976736 -0.002349383 0.003444529 3 1 -0.002152296 -0.002704079 0.003813958 4 6 0.022264411 0.001553081 0.021025203 5 6 -0.022264411 -0.001553081 0.021025203 6 1 -0.008441000 -0.004152469 -0.000742213 7 1 0.002824660 -0.005182014 -0.010304828 8 1 -0.002824660 0.005182014 -0.010304828 9 1 0.008441000 0.004152469 -0.000742213 10 6 0.049649567 0.026786666 0.017999382 11 1 -0.002962256 -0.003017245 -0.003246782 12 6 -0.037190623 -0.024807970 -0.031989248 13 1 0.002152296 0.002704079 0.003813958 14 1 0.003976736 0.002349383 0.003444529 15 6 -0.049649567 -0.026786666 0.017999382 16 1 0.002962256 0.003017245 -0.003246782 ------------------------------------------------------------------- Cartesian Forces: Max 0.049649567 RMS 0.018012523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043655384 RMS 0.009513924 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=-1.65706442D-02 EMin= 2.36824091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10652822 RMS(Int)= 0.00224289 Iteration 2 RMS(Cart)= 0.00498081 RMS(Int)= 0.00020649 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00020637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020637 ClnCor: largest displacement from symmetrization is 2.85D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00209 0.00000 0.00537 0.00537 2.02738 R2 2.02201 0.00178 0.00000 0.00457 0.00457 2.02658 R3 2.56096 -0.04366 0.00000 -0.07854 -0.07854 2.48242 R4 2.91018 0.01152 0.00000 0.03817 0.03817 2.94835 R5 2.02201 0.00908 0.00000 0.02335 0.02335 2.04536 R6 2.02201 0.01166 0.00000 0.02998 0.02998 2.05199 R7 2.91018 -0.01307 0.00000 -0.04331 -0.04331 2.86686 R8 2.02201 0.01166 0.00000 0.02998 0.02998 2.05199 R9 2.02201 0.00908 0.00000 0.02335 0.02335 2.04536 R10 2.91018 -0.01307 0.00000 -0.04331 -0.04331 2.86686 R11 2.02201 0.00269 0.00000 0.00693 0.00693 2.02894 R12 2.56096 -0.04366 0.00000 -0.07854 -0.07854 2.48242 R13 2.02201 0.00178 0.00000 0.00457 0.00457 2.02658 R14 2.02201 0.00209 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00269 0.00000 0.00693 0.00693 2.02894 A1 2.09440 -0.00687 0.00000 -0.03888 -0.03889 2.05551 A2 2.09440 0.00396 0.00000 0.02245 0.02245 2.11684 A3 2.09440 0.00290 0.00000 0.01643 0.01642 2.11082 A4 1.91063 -0.00105 0.00000 0.00824 0.00798 1.91861 A5 1.91063 -0.00366 0.00000 -0.01574 -0.01566 1.89497 A6 1.91063 0.01201 0.00000 0.05808 0.05777 1.96841 A7 1.91063 0.00026 0.00000 -0.02300 -0.02326 1.88737 A8 1.91063 -0.00434 0.00000 -0.01461 -0.01548 1.89515 A9 1.91063 -0.00323 0.00000 -0.01297 -0.01301 1.89762 A10 1.91063 -0.00366 0.00000 -0.01574 -0.01566 1.89497 A11 1.91063 -0.00105 0.00000 0.00824 0.00798 1.91861 A12 1.91063 0.01201 0.00000 0.05808 0.05777 1.96841 A13 1.91063 0.00026 0.00000 -0.02300 -0.02326 1.88737 A14 1.91063 -0.00323 0.00000 -0.01297 -0.01301 1.89762 A15 1.91063 -0.00434 0.00000 -0.01461 -0.01548 1.89515 A16 2.09440 -0.01245 0.00000 -0.05927 -0.05927 2.03513 A17 2.09440 0.01564 0.00000 0.06611 0.06611 2.16050 A18 2.09440 -0.00319 0.00000 -0.00684 -0.00684 2.08755 A19 2.09440 0.00290 0.00000 0.01643 0.01642 2.11082 A20 2.09440 0.00396 0.00000 0.02245 0.02245 2.11684 A21 2.09440 -0.00687 0.00000 -0.03888 -0.03889 2.05551 A22 2.09440 0.01564 0.00000 0.06611 0.06611 2.16050 A23 2.09440 -0.00319 0.00000 -0.00684 -0.00684 2.08755 A24 2.09440 -0.01245 0.00000 -0.05927 -0.05927 2.03513 D1 -3.14159 0.00032 0.00000 0.00722 0.00721 -3.13438 D2 0.00000 0.00035 0.00000 0.00835 0.00836 0.00836 D3 0.00000 0.00001 0.00000 0.00012 0.00011 0.00011 D4 -3.14159 0.00005 0.00000 0.00125 0.00126 -3.14033 D5 -1.04720 -0.00024 0.00000 -0.01250 -0.01226 -1.05946 D6 -3.14159 0.00232 0.00000 0.02026 0.02072 -3.12087 D7 1.04720 0.00092 0.00000 -0.00246 -0.00247 1.04473 D8 1.04720 -0.00279 0.00000 -0.04526 -0.04524 1.00195 D9 -1.04720 -0.00024 0.00000 -0.01250 -0.01226 -1.05946 D10 -3.14159 -0.00164 0.00000 -0.03522 -0.03545 3.10614 D11 -3.14159 -0.00164 0.00000 -0.03522 -0.03545 3.10614 D12 1.04720 0.00092 0.00000 -0.00246 -0.00247 1.04473 D13 -1.04720 -0.00048 0.00000 -0.02518 -0.02566 -1.07286 D14 2.09440 0.00127 0.00000 0.03177 0.03170 2.12610 D15 -1.04720 0.00124 0.00000 0.03064 0.03058 -1.01662 D16 0.00000 -0.00215 0.00000 -0.00494 -0.00475 -0.00475 D17 3.14159 -0.00218 0.00000 -0.00608 -0.00588 3.13572 D18 -2.09440 0.00216 0.00000 0.04012 0.03998 -2.05442 D19 1.04720 0.00213 0.00000 0.03898 0.03886 1.08605 D20 -1.04720 0.00124 0.00000 0.03064 0.03058 -1.01662 D21 2.09440 0.00127 0.00000 0.03177 0.03170 2.12610 D22 1.04720 0.00213 0.00000 0.03898 0.03886 1.08605 D23 -2.09440 0.00216 0.00000 0.04012 0.03998 -2.05442 D24 3.14159 -0.00218 0.00000 -0.00608 -0.00588 3.13572 D25 0.00000 -0.00215 0.00000 -0.00494 -0.00475 -0.00475 D26 0.00000 0.00001 0.00000 0.00012 0.00011 0.00011 D27 -3.14159 0.00032 0.00000 0.00722 0.00721 -3.13438 D28 -3.14159 0.00005 0.00000 0.00125 0.00126 -3.14033 D29 0.00000 0.00035 0.00000 0.00835 0.00836 0.00836 Item Value Threshold Converged? Maximum Force 0.043655 0.000450 NO RMS Force 0.009514 0.000300 NO Maximum Displacement 0.320690 0.001800 NO RMS Displacement 0.103955 0.001200 NO Predicted change in Energy=-8.840507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211062 -2.175882 0.985901 2 1 0 0.260529 -2.646461 1.826822 3 1 0 -1.270571 -2.298382 0.874015 4 6 0 -0.127624 -0.769590 -1.077864 5 6 0 0.127624 0.769590 -1.077864 6 1 0 -1.191759 -0.967076 -1.088405 7 1 0 0.303489 -1.191684 -1.980684 8 1 0 -0.303489 1.191684 -1.980684 9 1 0 1.191759 0.967076 -1.088405 10 6 0 -0.481488 1.466063 0.124400 11 1 0 -1.541562 1.358443 0.256391 12 6 0 0.211062 2.175882 0.985901 13 1 0 1.270571 2.298382 0.874015 14 1 0 -0.260529 2.646462 1.826822 15 6 0 0.481488 -1.466063 0.124400 16 1 0 1.541562 -1.358443 0.256391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072842 0.000000 3 H 1.072420 1.836645 0.000000 4 C 2.498749 3.480016 2.730085 0.000000 5 C 3.612428 4.486009 3.895797 1.560201 0.000000 6 H 2.593401 3.664427 2.372695 1.082357 2.181030 7 H 3.167655 4.076190 3.442638 1.085866 2.166243 8 H 4.488838 5.435677 4.611412 2.166243 1.085866 9 H 4.018562 4.735335 4.536230 2.181030 1.082357 10 C 3.752210 4.512393 3.918625 2.562968 1.517079 11 H 3.846279 4.664016 3.718503 2.882357 2.216566 12 C 4.372188 4.895364 4.714530 3.612428 2.498749 13 H 4.714530 5.136098 5.252394 3.895797 2.730085 14 H 4.895364 5.318509 5.136098 4.486009 3.480016 15 C 1.313641 2.083364 2.079516 1.517079 2.562968 16 H 2.066901 2.401310 3.028702 2.216566 2.882357 6 7 8 9 10 6 H 0.000000 7 H 1.755670 0.000000 8 H 2.499086 2.459444 0.000000 9 H 3.069544 2.499086 1.755670 0.000000 10 C 2.809902 3.480113 2.130339 2.125944 0.000000 11 H 2.709036 3.861589 2.562252 3.071268 1.073667 12 C 4.018562 4.488838 3.167655 2.593401 1.313641 13 H 4.536230 4.611412 3.442638 2.372695 2.079516 14 H 4.735335 5.435677 4.076190 3.664427 2.083364 15 C 2.125944 2.130339 3.480113 2.809902 3.086209 16 H 3.071268 2.562252 3.861589 2.709036 3.476778 11 12 13 14 15 11 H 0.000000 12 C 2.066901 0.000000 13 H 3.028702 1.072420 0.000000 14 H 2.401310 1.072842 1.836645 0.000000 15 C 3.476778 3.752210 3.918625 4.512393 0.000000 16 H 4.109394 3.846279 3.718503 4.664016 1.073667 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 0.548635 -2.116130 -0.982303 2 1 0 0.156412 -2.654650 -1.823224 3 1 0 1.614268 -2.071485 -0.870417 4 6 0 0.246369 -0.740175 1.081462 5 6 0 -0.246369 0.740175 1.081462 6 1 0 1.328294 -0.768870 1.092004 7 1 0 -0.113455 -1.224477 1.984282 8 1 0 0.113455 1.224477 1.984282 9 1 0 -1.328294 0.768870 1.092004 10 6 0 0.246369 1.523310 -0.120801 11 1 0 1.310233 1.582741 -0.252793 12 6 0 -0.548635 2.116130 -0.982303 13 1 0 -1.614268 2.071485 -0.870417 14 1 0 -0.156412 2.654650 -1.823224 15 6 0 -0.246369 -1.523310 -0.120801 16 1 0 -1.310233 -1.582741 -0.252793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7097464 2.1886310 1.7861343 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5065490158 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= 6.15D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.000000 0.000000 0.016218 Ang= 1.86 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) 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) = -231.690970700 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.001670873 0.000221889 0.000567174 2 1 -0.001958983 -0.001398089 0.000508196 3 1 -0.001509919 -0.001598900 0.002397642 4 6 0.005093530 0.001280012 0.005138866 5 6 -0.005093530 -0.001280012 0.005138866 6 1 -0.001689287 0.001200166 -0.002007528 7 1 -0.000979525 0.000883416 -0.001396534 8 1 0.000979525 -0.000883417 -0.001396534 9 1 0.001689287 -0.001200166 -0.002007528 10 6 0.002485690 -0.004353574 -0.004219065 11 1 -0.001987461 -0.001591500 -0.000988752 12 6 -0.001670873 -0.000221889 0.000567174 13 1 0.001509919 0.001598900 0.002397642 14 1 0.001958983 0.001398089 0.000508196 15 6 -0.002485690 0.004353574 -0.004219065 16 1 0.001987461 0.001591500 -0.000988752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005138866 RMS 0.002382195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006466558 RMS 0.002010573 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= -8.49D-03 DEPred=-8.84D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7463D-01 Trust test= 9.60D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01248 0.01248 Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.03957 Eigenvalues --- 0.03960 0.05293 0.05300 0.09231 0.09352 Eigenvalues --- 0.12769 0.12806 0.14682 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.20689 0.22000 Eigenvalues --- 0.22003 0.23278 0.27711 0.28519 0.29633 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37473 Eigenvalues --- 0.53930 0.60515 RFO step: Lambda=-1.38294500D-03 EMin= 2.36817400D-03 Quartic linear search produced a step of 0.01498. Iteration 1 RMS(Cart)= 0.03703950 RMS(Int)= 0.00053626 Iteration 2 RMS(Cart)= 0.00089626 RMS(Int)= 0.00006121 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006121 ClnCor: largest displacement from symmetrization is 1.91D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02738 0.00015 0.00008 0.00070 0.00078 2.02815 R2 2.02658 0.00142 0.00007 0.00411 0.00418 2.03076 R3 2.48242 0.00473 -0.00118 0.00463 0.00345 2.48587 R4 2.94835 -0.00647 0.00057 -0.02084 -0.02027 2.92808 R5 2.04536 0.00146 0.00035 0.00522 0.00557 2.05092 R6 2.05199 0.00043 0.00045 0.00277 0.00322 2.05521 R7 2.86686 -0.00375 -0.00065 -0.01558 -0.01623 2.85064 R8 2.05199 0.00043 0.00045 0.00277 0.00322 2.05521 R9 2.04536 0.00146 0.00035 0.00522 0.00557 2.05092 R10 2.86686 -0.00375 -0.00065 -0.01558 -0.01623 2.85064 R11 2.02894 0.00200 0.00010 0.00580 0.00590 2.03484 R12 2.48242 0.00473 -0.00118 0.00463 0.00345 2.48587 R13 2.02658 0.00142 0.00007 0.00411 0.00418 2.03076 R14 2.02738 0.00015 0.00008 0.00070 0.00078 2.02815 R15 2.02894 0.00200 0.00010 0.00580 0.00590 2.03484 A1 2.05551 -0.00358 -0.00058 -0.02453 -0.02512 2.03038 A2 2.11684 0.00126 0.00034 0.00912 0.00944 2.12629 A3 2.11082 0.00232 0.00025 0.01546 0.01570 2.12651 A4 1.91861 -0.00040 0.00012 -0.00751 -0.00737 1.91124 A5 1.89497 0.00003 -0.00023 -0.00947 -0.00970 1.88527 A6 1.96841 -0.00336 0.00087 -0.01099 -0.01008 1.95833 A7 1.88737 -0.00085 -0.00035 -0.00882 -0.00943 1.87794 A8 1.89515 0.00278 -0.00023 0.02410 0.02381 1.91896 A9 1.89762 0.00187 -0.00020 0.01276 0.01247 1.91009 A10 1.89497 0.00003 -0.00023 -0.00947 -0.00970 1.88527 A11 1.91861 -0.00040 0.00012 -0.00751 -0.00737 1.91124 A12 1.96841 -0.00336 0.00087 -0.01099 -0.01008 1.95833 A13 1.88737 -0.00085 -0.00035 -0.00882 -0.00943 1.87794 A14 1.89762 0.00187 -0.00020 0.01276 0.01247 1.91009 A15 1.89515 0.00278 -0.00023 0.02410 0.02381 1.91896 A16 2.03513 -0.00347 -0.00089 -0.02211 -0.02300 2.01213 A17 2.16050 0.00328 0.00099 0.01849 0.01948 2.17998 A18 2.08755 0.00019 -0.00010 0.00361 0.00350 2.09106 A19 2.11082 0.00232 0.00025 0.01546 0.01570 2.12651 A20 2.11684 0.00126 0.00034 0.00912 0.00944 2.12629 A21 2.05551 -0.00358 -0.00058 -0.02453 -0.02512 2.03038 A22 2.16050 0.00328 0.00099 0.01849 0.01948 2.17998 A23 2.08755 0.00019 -0.00010 0.00361 0.00350 2.09106 A24 2.03513 -0.00347 -0.00089 -0.02211 -0.02300 2.01213 D1 -3.13438 -0.00052 0.00011 -0.01965 -0.01956 3.12924 D2 0.00836 -0.00046 0.00013 -0.01520 -0.01506 -0.00669 D3 0.00011 -0.00023 0.00000 -0.00947 -0.00948 -0.00937 D4 -3.14033 -0.00017 0.00002 -0.00501 -0.00498 3.13788 D5 -1.05946 0.00015 -0.00018 -0.02368 -0.02387 -1.08333 D6 -3.12087 0.00138 0.00031 -0.00310 -0.00284 -3.12371 D7 1.04473 0.00038 -0.00004 -0.02113 -0.02118 1.02355 D8 1.00195 -0.00109 -0.00068 -0.04425 -0.04491 0.95704 D9 -1.05946 0.00015 -0.00018 -0.02368 -0.02387 -1.08333 D10 3.10614 -0.00085 -0.00053 -0.04171 -0.04222 3.06393 D11 3.10614 -0.00085 -0.00053 -0.04171 -0.04222 3.06393 D12 1.04473 0.00038 -0.00004 -0.02113 -0.02118 1.02355 D13 -1.07286 -0.00062 -0.00038 -0.03916 -0.03952 -1.11238 D14 2.12610 0.00014 0.00048 0.02823 0.02870 2.15480 D15 -1.01662 0.00008 0.00046 0.02391 0.02439 -0.99223 D16 -0.00475 0.00089 -0.00007 0.02800 0.02801 0.02326 D17 3.13572 0.00084 -0.00009 0.02368 0.02370 -3.12377 D18 -2.05442 -0.00068 0.00060 0.01803 0.01851 -2.03590 D19 1.08605 -0.00074 0.00058 0.01371 0.01420 1.10026 D20 -1.01662 0.00008 0.00046 0.02391 0.02439 -0.99223 D21 2.12610 0.00014 0.00048 0.02823 0.02870 2.15480 D22 1.08605 -0.00074 0.00058 0.01371 0.01420 1.10026 D23 -2.05442 -0.00068 0.00060 0.01803 0.01851 -2.03590 D24 3.13572 0.00084 -0.00009 0.02368 0.02370 -3.12377 D25 -0.00475 0.00089 -0.00007 0.02800 0.02801 0.02326 D26 0.00011 -0.00023 0.00000 -0.00947 -0.00948 -0.00937 D27 -3.13438 -0.00052 0.00011 -0.01965 -0.01956 3.12924 D28 -3.14033 -0.00017 0.00002 -0.00501 -0.00498 3.13788 D29 0.00836 -0.00046 0.00013 -0.01520 -0.01506 -0.00669 Item Value Threshold Converged? Maximum Force 0.006467 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.092258 0.001800 NO RMS Displacement 0.037091 0.001200 NO Predicted change in Energy=-7.122384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197482 -2.182352 0.991513 2 1 0 0.293053 -2.669103 1.812683 3 1 0 -1.261161 -2.319106 0.922836 4 6 0 -0.147713 -0.760525 -1.070730 5 6 0 0.147713 0.760525 -1.070730 6 1 0 -1.221012 -0.921226 -1.079877 7 1 0 0.255643 -1.181556 -1.988795 8 1 0 -0.255643 1.181556 -1.988795 9 1 0 1.221012 0.921226 -1.079877 10 6 0 -0.467427 1.460716 0.115392 11 1 0 -1.532830 1.342579 0.217554 12 6 0 0.197482 2.182352 0.991512 13 1 0 1.261161 2.319106 0.922836 14 1 0 -0.293053 2.669103 1.812683 15 6 0 0.467427 -1.460716 0.115392 16 1 0 1.532830 -1.342579 0.217554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073253 0.000000 3 H 1.074630 1.824803 0.000000 4 C 2.505376 3.485830 2.764642 0.000000 5 C 3.610059 4.483029 3.929804 1.549474 0.000000 6 H 2.632243 3.703291 2.442650 1.085302 2.168359 7 H 3.176342 4.082332 3.474523 1.087569 2.150854 8 H 4.494607 5.438739 4.662971 2.150854 1.087569 9 H 3.991864 4.703029 4.546624 2.168359 1.085302 10 C 3.756647 4.529297 3.945761 2.538309 1.508492 11 H 3.848026 4.687418 3.738872 2.828652 2.196061 12 C 4.382538 4.921390 4.732386 3.610059 2.505376 13 H 4.732386 5.158613 5.279689 3.929804 2.764642 14 H 4.921390 5.370286 5.158613 4.483029 3.485830 15 C 1.315466 2.090791 2.092085 1.508492 2.538309 16 H 2.073213 2.416848 3.042600 2.196061 2.828652 6 7 8 9 10 6 H 0.000000 7 H 1.753401 0.000000 8 H 2.485913 2.417790 0.000000 9 H 3.059103 2.485913 1.753401 0.000000 10 C 2.769513 3.454278 2.133164 2.137883 0.000000 11 H 2.627807 3.799720 2.554430 3.073192 1.076790 12 C 3.991864 4.494607 3.176342 2.632243 1.315466 13 H 4.546624 4.662971 3.474523 2.442650 2.092085 14 H 4.703029 5.438739 4.082332 3.703291 2.090791 15 C 2.137883 2.133164 3.454278 2.769513 3.067363 16 H 3.073192 2.554430 3.799720 2.627807 3.445276 11 12 13 14 15 11 H 0.000000 12 C 2.073213 0.000000 13 H 3.042600 1.074630 0.000000 14 H 2.416848 1.073253 1.824803 0.000000 15 C 3.445276 3.756647 3.945761 4.529297 0.000000 16 H 4.075334 3.848026 3.738872 4.687418 1.076790 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 0.506381 -2.131956 -0.987102 2 1 0 0.090196 -2.683628 -1.808272 3 1 0 1.578693 -2.115776 -0.918425 4 6 0 0.254556 -0.731723 1.075140 5 6 0 -0.254556 0.731723 1.075140 6 1 0 1.339801 -0.737875 1.084288 7 1 0 -0.084703 -1.205924 1.993206 8 1 0 0.084703 1.205924 1.993206 9 1 0 -1.339801 0.737875 1.084288 10 6 0 0.254556 1.512409 -0.110981 11 1 0 1.325921 1.547262 -0.213143 12 6 0 -0.506381 2.131956 -0.987102 13 1 0 -1.578693 2.115776 -0.918425 14 1 0 -0.090196 2.683628 -1.808272 15 6 0 -0.254556 -1.512409 -0.110981 16 1 0 -1.325921 -1.547262 -0.213143 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7347693 2.1905632 1.7861312 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7668156046 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= 6.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.000000 0.006878 Ang= 0.79 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (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) = -231.691641880 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 0.000093172 -0.000445315 -0.000056696 2 1 -0.000108333 0.000307900 0.000281209 3 1 0.000053255 -0.000045236 0.000031061 4 6 -0.000195807 -0.000230191 0.000029579 5 6 0.000195807 0.000230191 0.000029579 6 1 0.000278258 -0.000102928 -0.000155851 7 1 -0.000405726 -0.000603413 0.000623181 8 1 0.000405726 0.000603413 0.000623181 9 1 -0.000278258 0.000102928 -0.000155851 10 6 -0.000111137 -0.000004044 -0.000938197 11 1 -0.000001384 0.000047275 0.000185713 12 6 -0.000093172 0.000445315 -0.000056696 13 1 -0.000053255 0.000045236 0.000031061 14 1 0.000108333 -0.000307900 0.000281210 15 6 0.000111137 0.000004044 -0.000938197 16 1 0.000001384 -0.000047275 0.000185713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938197 RMS 0.000319672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174009 RMS 0.000293048 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= -6.71D-04 DEPred=-7.12D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.4853D-01 4.6767D-01 Trust test= 9.42D-01 RLast= 1.56D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01263 0.01269 Eigenvalues --- 0.02678 0.02681 0.02681 0.02779 0.03989 Eigenvalues --- 0.03996 0.05280 0.05351 0.09102 0.09866 Eigenvalues --- 0.12386 0.12717 0.14641 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16050 0.20191 0.21971 Eigenvalues --- 0.22000 0.23153 0.27575 0.28519 0.30456 Eigenvalues --- 0.36908 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37461 Eigenvalues --- 0.53930 0.60352 RFO step: Lambda=-6.72168409D-05 EMin= 2.36824091D-03 Quartic linear search produced a step of -0.03406. Iteration 1 RMS(Cart)= 0.01020106 RMS(Int)= 0.00005419 Iteration 2 RMS(Cart)= 0.00010373 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000824 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 0.00003 -0.00003 0.00010 0.00007 2.02822 R2 2.03076 -0.00005 -0.00014 0.00016 0.00002 2.03078 R3 2.48587 0.00025 -0.00012 0.00117 0.00105 2.48692 R4 2.92808 0.00117 0.00069 0.00221 0.00290 2.93099 R5 2.05092 -0.00026 -0.00019 -0.00038 -0.00057 2.05035 R6 2.05521 -0.00044 -0.00011 -0.00108 -0.00119 2.05402 R7 2.85064 -0.00022 0.00055 -0.00174 -0.00119 2.84945 R8 2.05521 -0.00044 -0.00011 -0.00108 -0.00119 2.05402 R9 2.05092 -0.00026 -0.00019 -0.00038 -0.00057 2.05035 R10 2.85064 -0.00022 0.00055 -0.00174 -0.00119 2.84945 R11 2.03484 0.00001 -0.00020 0.00044 0.00024 2.03508 R12 2.48587 0.00025 -0.00012 0.00117 0.00105 2.48692 R13 2.03076 -0.00005 -0.00014 0.00016 0.00002 2.03078 R14 2.02815 0.00003 -0.00003 0.00010 0.00007 2.02822 R15 2.03484 0.00001 -0.00020 0.00044 0.00024 2.03508 A1 2.03038 -0.00008 0.00086 -0.00218 -0.00134 2.02905 A2 2.12629 0.00006 -0.00032 0.00095 0.00061 2.12690 A3 2.12651 0.00002 -0.00053 0.00125 0.00070 2.12721 A4 1.91124 0.00008 0.00025 0.00053 0.00078 1.91203 A5 1.88527 0.00077 0.00033 0.00580 0.00612 1.89139 A6 1.95833 -0.00035 0.00034 -0.00221 -0.00186 1.95646 A7 1.87794 -0.00026 0.00032 -0.00325 -0.00293 1.87502 A8 1.91896 0.00019 -0.00081 0.00234 0.00153 1.92049 A9 1.91009 -0.00043 -0.00042 -0.00324 -0.00366 1.90642 A10 1.88527 0.00077 0.00033 0.00580 0.00612 1.89139 A11 1.91124 0.00008 0.00025 0.00053 0.00078 1.91203 A12 1.95833 -0.00035 0.00034 -0.00221 -0.00186 1.95646 A13 1.87794 -0.00026 0.00032 -0.00325 -0.00293 1.87502 A14 1.91009 -0.00043 -0.00042 -0.00324 -0.00366 1.90642 A15 1.91896 0.00019 -0.00081 0.00234 0.00153 1.92049 A16 2.01213 0.00010 0.00078 -0.00066 0.00010 2.01223 A17 2.17998 0.00018 -0.00066 0.00188 0.00120 2.18118 A18 2.09106 -0.00027 -0.00012 -0.00116 -0.00130 2.08975 A19 2.12651 0.00002 -0.00053 0.00125 0.00070 2.12721 A20 2.12629 0.00006 -0.00032 0.00095 0.00061 2.12690 A21 2.03038 -0.00008 0.00086 -0.00218 -0.00134 2.02905 A22 2.17998 0.00018 -0.00066 0.00188 0.00120 2.18118 A23 2.09106 -0.00027 -0.00012 -0.00116 -0.00130 2.08975 A24 2.01213 0.00010 0.00078 -0.00066 0.00010 2.01223 D1 3.12924 0.00045 0.00067 0.01780 0.01846 -3.13549 D2 -0.00669 0.00028 0.00051 0.00571 0.00622 -0.00047 D3 -0.00937 0.00011 0.00032 0.00631 0.00663 -0.00275 D4 3.13788 -0.00006 0.00017 -0.00578 -0.00561 3.13227 D5 -1.08333 0.00007 0.00081 -0.01245 -0.01163 -1.09497 D6 -3.12371 -0.00010 0.00010 -0.01212 -0.01203 -3.13574 D7 1.02355 -0.00016 0.00072 -0.01399 -0.01327 1.01028 D8 0.95704 0.00024 0.00153 -0.01278 -0.01124 0.94580 D9 -1.08333 0.00007 0.00081 -0.01245 -0.01163 -1.09497 D10 3.06393 0.00001 0.00144 -0.01432 -0.01288 3.05105 D11 3.06393 0.00001 0.00144 -0.01432 -0.01288 3.05105 D12 1.02355 -0.00016 0.00072 -0.01399 -0.01327 1.01028 D13 -1.11238 -0.00022 0.00135 -0.01586 -0.01451 -1.12689 D14 2.15480 -0.00019 -0.00098 0.01111 0.01013 2.16493 D15 -0.99223 -0.00004 -0.00083 0.02271 0.02188 -0.97035 D16 0.02326 -0.00019 -0.00095 0.01028 0.00932 0.03258 D17 -3.12377 -0.00003 -0.00081 0.02188 0.02107 -3.10270 D18 -2.03590 0.00027 -0.00063 0.01479 0.01416 -2.02174 D19 1.10026 0.00042 -0.00048 0.02639 0.02591 1.12617 D20 -0.99223 -0.00004 -0.00083 0.02271 0.02188 -0.97035 D21 2.15480 -0.00019 -0.00098 0.01111 0.01013 2.16493 D22 1.10026 0.00042 -0.00048 0.02639 0.02591 1.12617 D23 -2.03590 0.00027 -0.00063 0.01479 0.01416 -2.02174 D24 -3.12377 -0.00003 -0.00081 0.02188 0.02107 -3.10270 D25 0.02326 -0.00019 -0.00095 0.01028 0.00932 0.03258 D26 -0.00937 0.00011 0.00032 0.00631 0.00663 -0.00275 D27 3.12924 0.00045 0.00067 0.01780 0.01846 -3.13549 D28 3.13788 -0.00006 0.00017 -0.00578 -0.00561 3.13227 D29 -0.00669 0.00028 0.00051 0.00571 0.00622 -0.00047 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.031665 0.001800 NO RMS Displacement 0.010202 0.001200 NO Predicted change in Energy=-3.460142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195374 -2.190558 0.987592 2 1 0 0.296089 -2.666096 1.814803 3 1 0 -1.258165 -2.334409 0.919503 4 6 0 -0.153731 -0.760115 -1.069711 5 6 0 0.153731 0.760115 -1.069711 6 1 0 -1.227854 -0.913319 -1.072705 7 1 0 0.238887 -1.188988 -1.988056 8 1 0 -0.238887 1.188988 -1.988056 9 1 0 1.227854 0.913319 -1.072705 10 6 0 -0.465216 1.464004 0.111432 11 1 0 -1.529170 1.335714 0.217720 12 6 0 0.195374 2.190558 0.987592 13 1 0 1.258165 2.334409 0.919503 14 1 0 -0.296089 2.666096 1.814803 15 6 0 0.465216 -1.464004 0.111432 16 1 0 1.529170 -1.335714 0.217720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073290 0.000000 3 H 1.074641 1.824085 0.000000 4 C 2.506072 3.486477 2.766793 0.000000 5 C 3.613979 4.481028 3.940368 1.551011 0.000000 6 H 2.634801 3.705716 2.447306 1.084998 2.170062 7 H 3.169575 4.080055 3.465119 1.086940 2.156296 8 H 4.503077 5.441471 4.680508 2.156296 1.086940 9 H 3.988039 4.692344 4.549387 2.170062 1.084998 10 C 3.767797 4.531973 3.963544 2.537484 1.507864 11 H 3.847896 4.679394 3.746431 2.818122 2.195666 12 C 4.398506 4.927627 4.753182 3.613979 2.506072 13 H 4.753182 5.170319 5.303751 3.940368 2.766793 14 H 4.927627 5.364973 5.170319 4.481028 3.486477 15 C 1.316023 2.091674 2.092995 1.507864 2.537484 16 H 2.073044 2.416832 3.042881 2.195666 2.818122 6 7 8 9 10 6 H 0.000000 7 H 1.750768 0.000000 8 H 2.497122 2.425498 0.000000 9 H 3.060573 2.497122 1.750768 0.000000 10 C 2.763233 3.455716 2.129485 2.138205 0.000000 11 H 2.610390 3.790197 2.559649 3.073239 1.076918 12 C 3.988039 4.503077 3.169575 2.634801 1.316023 13 H 4.549387 4.680508 3.465119 2.447306 2.092995 14 H 4.692344 5.441471 4.080055 3.705716 2.091674 15 C 2.138205 2.129485 3.455716 2.763233 3.072284 16 H 3.073239 2.559649 3.790197 2.610390 3.439083 11 12 13 14 15 11 H 0.000000 12 C 2.073044 0.000000 13 H 3.042881 1.074641 0.000000 14 H 2.416832 1.073290 1.824085 0.000000 15 C 3.439083 3.767797 3.963544 4.531973 0.000000 16 H 4.060785 3.847896 3.746431 4.679394 1.076918 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 0.497306 -2.142289 -0.984673 2 1 0 0.076547 -2.681394 -1.811884 3 1 0 1.569777 -2.137346 -0.916584 4 6 0 0.257670 -0.731447 1.072630 5 6 0 -0.257670 0.731447 1.072630 6 1 0 1.342660 -0.734194 1.075624 7 1 0 -0.071671 -1.210629 1.990975 8 1 0 0.071671 1.210629 1.990975 9 1 0 -1.342660 0.734194 1.075624 10 6 0 0.257670 1.514377 -0.108513 11 1 0 1.329134 1.534893 -0.214801 12 6 0 -0.497306 2.142289 -0.984673 13 1 0 -1.569777 2.137346 -0.916584 14 1 0 -0.076547 2.681394 -1.811884 15 6 0 -0.257670 -1.514377 -0.108513 16 1 0 -1.329134 -1.534893 -0.214801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7564904 2.1800321 1.7806977 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6789633655 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= 6.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001789 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (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) = -231.691657126 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 0.000159489 0.000484328 -0.000028752 2 1 0.000125163 -0.000234385 -0.000209153 3 1 0.000048053 -0.000015296 -0.000117475 4 6 -0.000013817 -0.000150880 -0.000473835 5 6 0.000013817 0.000150880 -0.000473835 6 1 0.000048176 -0.000021617 0.000067531 7 1 -0.000009127 0.000097616 -0.000126879 8 1 0.000009127 -0.000097616 -0.000126879 9 1 -0.000048176 0.000021617 0.000067531 10 6 0.000330522 -0.000317653 0.000939519 11 1 0.000043146 0.000230461 -0.000050957 12 6 -0.000159489 -0.000484328 -0.000028752 13 1 -0.000048053 0.000015296 -0.000117475 14 1 -0.000125163 0.000234385 -0.000209153 15 6 -0.000330522 0.000317653 0.000939519 16 1 -0.000043146 -0.000230461 -0.000050957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939519 RMS 0.000275566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533146 RMS 0.000166339 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.52D-05 DEPred=-3.46D-05 R= 4.41D-01 Trust test= 4.41D-01 RLast= 8.05D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00255 0.01262 0.01494 Eigenvalues --- 0.02675 0.02681 0.02682 0.03472 0.03998 Eigenvalues --- 0.04191 0.05276 0.05339 0.09102 0.09760 Eigenvalues --- 0.12184 0.12712 0.14542 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.19439 0.21961 Eigenvalues --- 0.22000 0.22686 0.27824 0.28519 0.31128 Eigenvalues --- 0.36852 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37244 0.37389 Eigenvalues --- 0.53930 0.61190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.26125586D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64263 0.35737 Iteration 1 RMS(Cart)= 0.00291530 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 ClnCor: largest displacement from symmetrization is 4.34D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 -0.00002 0.00004 0.00001 2.02824 R2 2.03078 -0.00004 -0.00001 -0.00008 -0.00009 2.03069 R3 2.48692 -0.00053 -0.00038 -0.00033 -0.00071 2.48621 R4 2.93099 -0.00024 -0.00104 0.00107 0.00004 2.93102 R5 2.05035 -0.00004 0.00021 -0.00034 -0.00013 2.05022 R6 2.05402 0.00007 0.00043 -0.00040 0.00002 2.05404 R7 2.84945 0.00025 0.00042 0.00003 0.00046 2.84991 R8 2.05402 0.00007 0.00043 -0.00040 0.00002 2.05404 R9 2.05035 -0.00004 0.00021 -0.00034 -0.00013 2.05022 R10 2.84945 0.00025 0.00042 0.00003 0.00046 2.84991 R11 2.03508 -0.00008 -0.00009 -0.00005 -0.00013 2.03495 R12 2.48692 -0.00053 -0.00038 -0.00033 -0.00071 2.48621 R13 2.03078 -0.00004 -0.00001 -0.00008 -0.00009 2.03069 R14 2.02822 0.00000 -0.00002 0.00004 0.00001 2.02824 R15 2.03508 -0.00008 -0.00009 -0.00005 -0.00013 2.03495 A1 2.02905 0.00012 0.00048 -0.00004 0.00044 2.02949 A2 2.12690 -0.00006 -0.00022 0.00005 -0.00017 2.12673 A3 2.12721 -0.00006 -0.00025 0.00001 -0.00024 2.12697 A4 1.91203 0.00011 -0.00028 0.00026 -0.00002 1.91201 A5 1.89139 0.00000 -0.00219 0.00307 0.00088 1.89228 A6 1.95646 -0.00032 0.00067 -0.00169 -0.00102 1.95544 A7 1.87502 -0.00003 0.00105 -0.00104 0.00001 1.87502 A8 1.92049 -0.00001 -0.00055 -0.00026 -0.00080 1.91969 A9 1.90642 0.00025 0.00131 -0.00028 0.00103 1.90745 A10 1.89139 0.00000 -0.00219 0.00307 0.00088 1.89228 A11 1.91203 0.00011 -0.00028 0.00026 -0.00002 1.91201 A12 1.95646 -0.00032 0.00067 -0.00169 -0.00102 1.95544 A13 1.87502 -0.00003 0.00105 -0.00104 0.00001 1.87502 A14 1.90642 0.00025 0.00131 -0.00028 0.00103 1.90745 A15 1.92049 -0.00001 -0.00055 -0.00026 -0.00080 1.91969 A16 2.01223 0.00007 -0.00004 0.00040 0.00036 2.01260 A17 2.18118 0.00005 -0.00043 0.00069 0.00026 2.18144 A18 2.08975 -0.00012 0.00047 -0.00107 -0.00061 2.08915 A19 2.12721 -0.00006 -0.00025 0.00001 -0.00024 2.12697 A20 2.12690 -0.00006 -0.00022 0.00005 -0.00017 2.12673 A21 2.02905 0.00012 0.00048 -0.00004 0.00044 2.02949 A22 2.18118 0.00005 -0.00043 0.00069 0.00026 2.18144 A23 2.08975 -0.00012 0.00047 -0.00107 -0.00061 2.08915 A24 2.01223 0.00007 -0.00004 0.00040 0.00036 2.01260 D1 -3.13549 -0.00039 -0.00660 -0.00312 -0.00971 3.13799 D2 -0.00047 -0.00017 -0.00222 0.00176 -0.00046 -0.00094 D3 -0.00275 -0.00003 -0.00237 -0.00042 -0.00279 -0.00553 D4 3.13227 0.00018 0.00201 0.00446 0.00646 3.13873 D5 -1.09497 -0.00006 0.00416 -0.00041 0.00374 -1.09122 D6 -3.13574 -0.00009 0.00430 -0.00105 0.00325 -3.13249 D7 1.01028 0.00005 0.00474 0.00023 0.00498 1.01525 D8 0.94580 -0.00003 0.00402 0.00023 0.00424 0.95004 D9 -1.09497 -0.00006 0.00416 -0.00041 0.00374 -1.09122 D10 3.05105 0.00008 0.00460 0.00087 0.00547 3.05652 D11 3.05105 0.00008 0.00460 0.00087 0.00547 3.05652 D12 1.01028 0.00005 0.00474 0.00023 0.00498 1.01525 D13 -1.12689 0.00020 0.00519 0.00152 0.00671 -1.12018 D14 2.16493 0.00006 -0.00362 0.00298 -0.00064 2.16429 D15 -0.97035 -0.00014 -0.00782 -0.00170 -0.00952 -0.97987 D16 0.03258 0.00014 -0.00333 0.00399 0.00066 0.03323 D17 -3.10270 -0.00006 -0.00753 -0.00070 -0.00823 -3.11093 D18 -2.02174 0.00003 -0.00506 0.00556 0.00050 -2.02124 D19 1.12617 -0.00017 -0.00926 0.00088 -0.00838 1.11779 D20 -0.97035 -0.00014 -0.00782 -0.00170 -0.00952 -0.97987 D21 2.16493 0.00006 -0.00362 0.00298 -0.00064 2.16429 D22 1.12617 -0.00017 -0.00926 0.00088 -0.00838 1.11779 D23 -2.02174 0.00003 -0.00506 0.00556 0.00050 -2.02124 D24 -3.10270 -0.00006 -0.00753 -0.00070 -0.00823 -3.11093 D25 0.03258 0.00014 -0.00333 0.00399 0.00066 0.03323 D26 -0.00275 -0.00003 -0.00237 -0.00042 -0.00279 -0.00553 D27 -3.13549 -0.00039 -0.00660 -0.00312 -0.00971 3.13799 D28 3.13227 0.00018 0.00201 0.00446 0.00646 3.13873 D29 -0.00047 -0.00017 -0.00222 0.00176 -0.00046 -0.00094 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.007520 0.001800 NO RMS Displacement 0.002918 0.001200 NO Predicted change in Energy=-1.068979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196151 -2.187282 0.989164 2 1 0 0.295711 -2.667386 1.813504 3 1 0 -1.258780 -2.331372 0.919788 4 6 0 -0.152210 -0.760431 -1.070659 5 6 0 0.152210 0.760431 -1.070659 6 1 0 -1.225952 -0.915758 -1.075312 7 1 0 0.242866 -1.189767 -1.987747 8 1 0 -0.242866 1.189767 -1.987747 9 1 0 1.225952 0.915758 -1.075312 10 6 0 -0.464941 1.461071 0.113661 11 1 0 -1.529578 1.337677 0.218179 12 6 0 0.196151 2.187282 0.989163 13 1 0 1.258780 2.331372 0.919788 14 1 0 -0.295711 2.667386 1.813504 15 6 0 0.464941 -1.461071 0.113661 16 1 0 1.529578 -1.337677 0.218179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073296 0.000000 3 H 1.074596 1.824302 0.000000 4 C 2.506133 3.486475 2.766629 0.000000 5 C 3.612927 4.482067 3.938530 1.551030 0.000000 6 H 2.634260 3.705256 2.446521 1.084929 2.170014 7 H 3.170137 4.078684 3.465828 1.086952 2.156976 8 H 4.502071 5.442170 4.678062 2.156976 1.086952 9 H 3.989146 4.695692 4.549524 2.170014 1.084929 10 C 3.761546 4.529041 3.957606 2.536826 1.508107 11 H 3.846788 4.681589 3.745331 2.821401 2.196070 12 C 4.392119 4.925165 4.747617 3.612927 2.506133 13 H 4.747617 5.168541 5.298990 3.938530 2.766629 14 H 4.925165 5.367455 5.168541 4.482067 3.486475 15 C 1.315648 2.091244 2.092482 1.508107 2.536826 16 H 2.072290 2.415702 3.042142 2.196070 2.821401 6 7 8 9 10 6 H 0.000000 7 H 1.750727 0.000000 8 H 2.496444 2.428605 0.000000 9 H 3.060438 2.496444 1.750727 0.000000 10 C 2.764436 3.455988 2.130455 2.137789 0.000000 11 H 2.615965 3.794159 2.558048 3.073122 1.076848 12 C 3.989146 4.502071 3.170137 2.634260 1.315648 13 H 4.549524 4.678062 3.465828 2.446521 2.092482 14 H 4.695692 5.442170 4.078684 3.705256 2.091244 15 C 2.137789 2.130455 3.455988 2.764436 3.066528 16 H 3.073122 2.558048 3.794159 2.615965 3.438316 11 12 13 14 15 11 H 0.000000 12 C 2.072290 0.000000 13 H 3.042142 1.074596 0.000000 14 H 2.415702 1.073296 1.824302 0.000000 15 C 3.438316 3.761546 3.957606 4.529041 0.000000 16 H 4.063982 3.846788 3.745331 4.681589 1.076848 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 0.499143 -2.138582 -0.985624 2 1 0 0.079011 -2.682564 -1.809965 3 1 0 1.571484 -2.133134 -0.916249 4 6 0 0.256728 -0.731789 1.074199 5 6 0 -0.256728 0.731789 1.074199 6 1 0 1.341639 -0.735918 1.078851 7 1 0 -0.074641 -1.212006 1.991286 8 1 0 0.074641 1.212006 1.991286 9 1 0 -1.341639 0.735918 1.078851 10 6 0 0.256728 1.511618 -0.110122 11 1 0 1.328171 1.537840 -0.214639 12 6 0 -0.499143 2.138582 -0.985624 13 1 0 -1.571484 2.133134 -0.916249 14 1 0 -0.079011 2.682564 -1.809965 15 6 0 -0.256728 -1.511618 -0.110122 16 1 0 -1.328171 -1.537840 -0.214639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7482909 2.1851249 1.7831789 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7280700040 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= 6.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000362 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (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) = -231.691666456 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046972 -0.000067432 -0.000006045 2 1 0.000028569 0.000026013 -0.000013837 3 1 -0.000013434 0.000068813 0.000019223 4 6 -0.000085824 0.000128662 -0.000090893 5 6 0.000085824 -0.000128662 -0.000090893 6 1 -0.000024846 0.000021972 0.000038752 7 1 0.000058922 0.000055946 -0.000011629 8 1 -0.000058922 -0.000055946 -0.000011629 9 1 0.000024846 -0.000021972 0.000038752 10 6 -0.000115685 0.000164593 0.000011610 11 1 0.000024654 -0.000075114 0.000052819 12 6 0.000046972 0.000067432 -0.000006045 13 1 0.000013434 -0.000068813 0.000019223 14 1 -0.000028569 -0.000026013 -0.000013837 15 6 0.000115685 -0.000164593 0.000011610 16 1 -0.000024654 0.000075114 0.000052819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164593 RMS 0.000066121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143146 RMS 0.000038126 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.33D-06 DEPred=-1.07D-05 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 8.4853D-01 9.3377D-02 Trust test= 8.73D-01 RLast= 3.11D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00256 0.01262 0.01674 Eigenvalues --- 0.02681 0.02681 0.02782 0.03615 0.04004 Eigenvalues --- 0.04423 0.05337 0.05339 0.09094 0.09869 Eigenvalues --- 0.12540 0.12705 0.14661 0.15919 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.19717 0.21960 Eigenvalues --- 0.22000 0.22545 0.27623 0.28519 0.30957 Eigenvalues --- 0.36852 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37247 0.37374 Eigenvalues --- 0.53930 0.60860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.17945974D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.72421 0.17317 0.10262 Iteration 1 RMS(Cart)= 0.00164195 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 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 2.02824 -0.00001 -0.00001 -0.00001 -0.00002 2.02822 R2 2.03069 0.00000 0.00002 -0.00003 -0.00001 2.03068 R3 2.48621 0.00000 0.00009 -0.00015 -0.00006 2.48616 R4 2.93102 -0.00014 -0.00031 -0.00006 -0.00037 2.93065 R5 2.05022 0.00002 0.00010 -0.00006 0.00003 2.05025 R6 2.05404 0.00001 0.00012 -0.00008 0.00003 2.05407 R7 2.84991 0.00010 0.00000 0.00036 0.00035 2.85026 R8 2.05404 0.00001 0.00012 -0.00008 0.00003 2.05407 R9 2.05022 0.00002 0.00010 -0.00006 0.00003 2.05025 R10 2.84991 0.00010 0.00000 0.00036 0.00035 2.85026 R11 2.03495 -0.00001 0.00001 -0.00006 -0.00005 2.03490 R12 2.48621 0.00000 0.00009 -0.00015 -0.00006 2.48616 R13 2.03069 0.00000 0.00002 -0.00003 -0.00001 2.03068 R14 2.02824 -0.00001 -0.00001 -0.00001 -0.00002 2.02822 R15 2.03495 -0.00001 0.00001 -0.00006 -0.00005 2.03490 A1 2.02949 0.00004 0.00002 0.00029 0.00031 2.02979 A2 2.12673 -0.00004 -0.00002 -0.00020 -0.00021 2.12651 A3 2.12697 -0.00001 -0.00001 -0.00009 -0.00009 2.12688 A4 1.91201 -0.00001 -0.00008 0.00003 -0.00004 1.91197 A5 1.89228 -0.00006 -0.00087 0.00038 -0.00049 1.89179 A6 1.95544 0.00002 0.00047 -0.00045 0.00002 1.95546 A7 1.87502 0.00004 0.00030 0.00020 0.00049 1.87552 A8 1.91969 -0.00001 0.00006 -0.00020 -0.00013 1.91956 A9 1.90745 0.00002 0.00009 0.00007 0.00016 1.90761 A10 1.89228 -0.00006 -0.00087 0.00038 -0.00049 1.89179 A11 1.91201 -0.00001 -0.00008 0.00003 -0.00004 1.91197 A12 1.95544 0.00002 0.00047 -0.00045 0.00002 1.95546 A13 1.87502 0.00004 0.00030 0.00020 0.00049 1.87552 A14 1.90745 0.00002 0.00009 0.00007 0.00016 1.90761 A15 1.91969 -0.00001 0.00006 -0.00020 -0.00013 1.91956 A16 2.01260 0.00002 -0.00011 0.00025 0.00014 2.01273 A17 2.18144 -0.00003 -0.00019 0.00002 -0.00018 2.18126 A18 2.08915 0.00002 0.00030 -0.00026 0.00004 2.08919 A19 2.12697 -0.00001 -0.00001 -0.00009 -0.00009 2.12688 A20 2.12673 -0.00004 -0.00002 -0.00020 -0.00021 2.12651 A21 2.02949 0.00004 0.00002 0.00029 0.00031 2.02979 A22 2.18144 -0.00003 -0.00019 0.00002 -0.00018 2.18126 A23 2.08915 0.00002 0.00030 -0.00026 0.00004 2.08919 A24 2.01260 0.00002 -0.00011 0.00025 0.00014 2.01273 D1 3.13799 0.00003 0.00078 0.00010 0.00088 3.13887 D2 -0.00094 -0.00002 -0.00051 -0.00082 -0.00133 -0.00226 D3 -0.00553 -0.00003 0.00009 -0.00049 -0.00041 -0.00594 D4 3.13873 -0.00008 -0.00121 -0.00141 -0.00262 3.13612 D5 -1.09122 0.00000 0.00016 0.00047 0.00063 -1.09060 D6 -3.13249 -0.00001 0.00034 0.00000 0.00034 -3.13215 D7 1.01525 0.00000 -0.00001 0.00053 0.00052 1.01577 D8 0.95004 0.00001 -0.00002 0.00094 0.00092 0.95096 D9 -1.09122 0.00000 0.00016 0.00047 0.00063 -1.09060 D10 3.05652 0.00001 -0.00019 0.00100 0.00081 3.05733 D11 3.05652 0.00001 -0.00019 0.00100 0.00081 3.05733 D12 1.01525 0.00000 -0.00001 0.00053 0.00052 1.01577 D13 -1.12018 0.00000 -0.00036 0.00106 0.00070 -1.11949 D14 2.16429 -0.00001 -0.00086 -0.00090 -0.00177 2.16252 D15 -0.97987 0.00004 0.00038 -0.00003 0.00035 -0.97951 D16 0.03323 -0.00001 -0.00114 -0.00050 -0.00164 0.03159 D17 -3.11093 0.00004 0.00011 0.00038 0.00048 -3.11045 D18 -2.02124 -0.00006 -0.00159 -0.00067 -0.00226 -2.02349 D19 1.11779 -0.00001 -0.00035 0.00021 -0.00014 1.11765 D20 -0.97987 0.00004 0.00038 -0.00003 0.00035 -0.97951 D21 2.16429 -0.00001 -0.00086 -0.00090 -0.00177 2.16252 D22 1.11779 -0.00001 -0.00035 0.00021 -0.00014 1.11765 D23 -2.02124 -0.00006 -0.00159 -0.00067 -0.00226 -2.02349 D24 -3.11093 0.00004 0.00011 0.00038 0.00048 -3.11045 D25 0.03323 -0.00001 -0.00114 -0.00050 -0.00164 0.03159 D26 -0.00553 -0.00003 0.00009 -0.00049 -0.00041 -0.00594 D27 3.13799 0.00003 0.00078 0.00010 0.00088 3.13887 D28 3.13873 -0.00008 -0.00121 -0.00141 -0.00262 3.13612 D29 -0.00094 -0.00002 -0.00051 -0.00082 -0.00133 -0.00226 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005751 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-6.720739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196249 -2.185652 0.989560 2 1 0 0.295465 -2.664908 1.814468 3 1 0 -1.259102 -2.328328 0.920771 4 6 0 -0.151841 -0.760406 -1.071397 5 6 0 0.151841 0.760406 -1.071397 6 1 0 -1.225533 -0.916185 -1.076222 7 1 0 0.244027 -1.189171 -1.988431 8 1 0 -0.244027 1.189171 -1.988431 9 1 0 1.225533 0.916185 -1.076222 10 6 0 -0.465291 1.460799 0.113317 11 1 0 -1.529757 1.336729 0.218509 12 6 0 0.196249 2.185652 0.989560 13 1 0 1.259102 2.328328 0.920771 14 1 0 -0.295465 2.664909 1.814468 15 6 0 0.465291 -1.460799 0.113317 16 1 0 1.529757 -1.336729 0.218509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074591 1.824461 0.000000 4 C 2.506161 3.486464 2.766431 0.000000 5 C 3.612197 4.481252 3.936975 1.550835 0.000000 6 H 2.634089 3.705071 2.446069 1.084945 2.169825 7 H 3.171002 4.079521 3.467064 1.086970 2.156456 8 H 4.501127 5.441234 4.676177 2.156456 1.086970 9 H 3.988774 4.695247 4.548435 2.169825 1.084945 10 C 3.759892 4.527044 3.954693 2.536838 1.508294 11 H 3.844468 4.678848 3.741533 2.821433 2.196310 12 C 4.388890 4.921205 4.743290 3.612197 2.506161 13 H 4.743290 5.163304 5.293940 3.936975 2.766431 14 H 4.921205 5.362476 5.163304 4.481252 3.486464 15 C 1.315617 2.091085 2.092396 1.508294 2.536838 16 H 2.072266 2.415496 3.042067 2.196310 2.821433 6 7 8 9 10 6 H 0.000000 7 H 1.751073 0.000000 8 H 2.495597 2.427902 0.000000 9 H 3.060279 2.495597 1.751073 0.000000 10 C 2.764602 3.455838 2.130748 2.137871 0.000000 11 H 2.616200 3.794347 2.558410 3.073240 1.076822 12 C 3.988774 4.501127 3.171002 2.634089 1.315617 13 H 4.548435 4.676177 3.467064 2.446069 2.092396 14 H 4.695247 5.441234 4.079521 3.705071 2.091085 15 C 2.137871 2.130748 3.455838 2.764602 3.066222 16 H 3.073240 2.558410 3.794347 2.616200 3.437651 11 12 13 14 15 11 H 0.000000 12 C 2.072266 0.000000 13 H 3.042067 1.074591 0.000000 14 H 2.415496 1.073285 1.824461 0.000000 15 C 3.437651 3.759892 3.954693 4.527044 0.000000 16 H 4.063004 3.844468 3.741533 4.678848 1.076822 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 0.499731 -2.136787 -0.986170 2 1 0 0.079809 -2.680050 -1.811078 3 1 0 1.572093 -2.129548 -0.917380 4 6 0 0.256605 -0.731729 1.074787 5 6 0 -0.256605 0.731729 1.074787 6 1 0 1.341531 -0.735950 1.079612 7 1 0 -0.075467 -1.211603 1.991822 8 1 0 0.075467 1.211603 1.991822 9 1 0 -1.341531 0.735950 1.079612 10 6 0 0.256605 1.511484 -0.109927 11 1 0 1.327964 1.537372 -0.215119 12 6 0 -0.499731 2.136787 -0.986170 13 1 0 -1.572093 2.129548 -0.917380 14 1 0 -0.079809 2.680050 -1.811078 15 6 0 -0.256605 -1.511484 -0.109927 16 1 0 -1.327964 -1.537372 -0.215119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7428867 2.1874431 1.7842923 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7452731142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000154 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (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) = -231.691666986 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 -0.000040662 -0.000019517 0.000035724 2 1 0.000000823 0.000005965 0.000001953 3 1 0.000001725 -0.000018398 -0.000009092 4 6 -0.000015061 0.000010815 -0.000006804 5 6 0.000015061 -0.000010815 -0.000006804 6 1 -0.000000708 -0.000002937 0.000003853 7 1 0.000002965 0.000001282 0.000012472 8 1 -0.000002965 -0.000001282 0.000012472 9 1 0.000000708 0.000002937 0.000003853 10 6 -0.000034999 -0.000030885 -0.000017894 11 1 -0.000007928 0.000010379 -0.000020211 12 6 0.000040662 0.000019517 0.000035724 13 1 -0.000001725 0.000018398 -0.000009092 14 1 -0.000000823 -0.000005965 0.000001953 15 6 0.000034999 0.000030885 -0.000017894 16 1 0.000007928 -0.000010379 -0.000020211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040662 RMS 0.000017598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055807 RMS 0.000012230 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.29D-07 DEPred=-6.72D-07 R= 7.88D-01 Trust test= 7.88D-01 RLast= 6.90D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00268 0.01262 0.01729 Eigenvalues --- 0.02681 0.02681 0.03211 0.03888 0.04005 Eigenvalues --- 0.04397 0.05236 0.05340 0.09092 0.09908 Eigenvalues --- 0.12235 0.12705 0.14597 0.15936 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.19401 0.21961 Eigenvalues --- 0.22000 0.22542 0.27400 0.28519 0.31315 Eigenvalues --- 0.36893 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.37408 Eigenvalues --- 0.53930 0.61880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.33243748D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72628 0.20715 0.04505 0.02153 Iteration 1 RMS(Cart)= 0.00068540 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.72D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R2 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R3 2.48616 0.00006 0.00004 0.00005 0.00009 2.48624 R4 2.93065 0.00000 0.00004 -0.00005 -0.00001 2.93064 R5 2.05025 0.00000 0.00001 -0.00001 0.00000 2.05025 R6 2.05407 -0.00001 0.00001 -0.00004 -0.00002 2.05405 R7 2.85026 0.00000 -0.00010 0.00013 0.00003 2.85029 R8 2.05407 -0.00001 0.00001 -0.00004 -0.00002 2.05405 R9 2.05025 0.00000 0.00001 -0.00001 0.00000 2.05025 R10 2.85026 0.00000 -0.00010 0.00013 0.00003 2.85029 R11 2.03490 0.00000 0.00002 -0.00001 0.00000 2.03490 R12 2.48616 0.00006 0.00004 0.00005 0.00009 2.48624 R13 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R14 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R15 2.03490 0.00000 0.00002 -0.00001 0.00000 2.03490 A1 2.02979 0.00000 -0.00008 0.00011 0.00003 2.02982 A2 2.12651 -0.00001 0.00006 -0.00010 -0.00004 2.12647 A3 2.12688 0.00001 0.00003 -0.00001 0.00001 2.12689 A4 1.91197 0.00000 0.00000 0.00006 0.00005 1.91202 A5 1.89179 0.00000 -0.00006 -0.00002 -0.00008 1.89171 A6 1.95546 0.00002 0.00010 -0.00004 0.00006 1.95552 A7 1.87552 0.00000 -0.00007 0.00013 0.00005 1.87557 A8 1.91956 0.00000 0.00006 -0.00005 0.00001 1.91957 A9 1.90761 -0.00001 -0.00003 -0.00006 -0.00010 1.90751 A10 1.89179 0.00000 -0.00006 -0.00002 -0.00008 1.89171 A11 1.91197 0.00000 0.00000 0.00006 0.00005 1.91202 A12 1.95546 0.00002 0.00010 -0.00004 0.00006 1.95552 A13 1.87552 0.00000 -0.00007 0.00013 0.00005 1.87557 A14 1.90761 -0.00001 -0.00003 -0.00006 -0.00010 1.90751 A15 1.91956 0.00000 0.00006 -0.00005 0.00001 1.91957 A16 2.01273 -0.00001 -0.00006 0.00004 -0.00002 2.01271 A17 2.18126 -0.00001 0.00001 -0.00006 -0.00005 2.18121 A18 2.08919 0.00001 0.00006 0.00001 0.00007 2.08926 A19 2.12688 0.00001 0.00003 -0.00001 0.00001 2.12689 A20 2.12651 -0.00001 0.00006 -0.00010 -0.00004 2.12647 A21 2.02979 0.00000 -0.00008 0.00011 0.00003 2.02982 A22 2.18126 -0.00001 0.00001 -0.00006 -0.00005 2.18121 A23 2.08919 0.00001 0.00006 0.00001 0.00007 2.08926 A24 2.01273 -0.00001 -0.00006 0.00004 -0.00002 2.01271 D1 3.13887 0.00000 0.00001 -0.00003 -0.00003 3.13884 D2 -0.00226 0.00001 0.00026 0.00003 0.00029 -0.00197 D3 -0.00594 0.00001 0.00015 0.00008 0.00024 -0.00570 D4 3.13612 0.00002 0.00041 0.00015 0.00055 3.13667 D5 -1.09060 0.00000 -0.00017 -0.00030 -0.00047 -1.09107 D6 -3.13215 0.00000 -0.00005 -0.00047 -0.00052 -3.13267 D7 1.01577 -0.00001 -0.00019 -0.00042 -0.00061 1.01516 D8 0.95096 0.00000 -0.00029 -0.00013 -0.00042 0.95054 D9 -1.09060 0.00000 -0.00017 -0.00030 -0.00047 -1.09107 D10 3.05733 0.00000 -0.00031 -0.00025 -0.00056 3.05677 D11 3.05733 0.00000 -0.00031 -0.00025 -0.00056 3.05677 D12 1.01577 -0.00001 -0.00019 -0.00042 -0.00061 1.01516 D13 -1.11949 -0.00001 -0.00032 -0.00037 -0.00070 -1.12019 D14 2.16252 0.00001 0.00031 0.00035 0.00065 2.16318 D15 -0.97951 0.00000 0.00007 0.00028 0.00035 -0.97917 D16 0.03159 0.00000 0.00020 0.00033 0.00054 0.03213 D17 -3.11045 -0.00001 -0.00004 0.00027 0.00023 -3.11021 D18 -2.02349 0.00001 0.00028 0.00024 0.00052 -2.02297 D19 1.11765 0.00000 0.00004 0.00018 0.00022 1.11787 D20 -0.97951 0.00000 0.00007 0.00028 0.00035 -0.97917 D21 2.16252 0.00001 0.00031 0.00035 0.00065 2.16318 D22 1.11765 0.00000 0.00004 0.00018 0.00022 1.11787 D23 -2.02349 0.00001 0.00028 0.00024 0.00052 -2.02297 D24 -3.11045 -0.00001 -0.00004 0.00027 0.00023 -3.11021 D25 0.03159 0.00000 0.00020 0.00033 0.00054 0.03213 D26 -0.00594 0.00001 0.00015 0.00008 0.00024 -0.00570 D27 3.13887 0.00000 0.00001 -0.00003 -0.00003 3.13884 D28 3.13612 0.00002 0.00041 0.00015 0.00055 3.13667 D29 -0.00226 0.00001 0.00026 0.00003 0.00029 -0.00197 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-4.414341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196194 -2.186428 0.989344 2 1 0 0.295632 -2.665926 1.814041 3 1 0 -1.258990 -2.329442 0.920376 4 6 0 -0.152055 -0.760359 -1.071076 5 6 0 0.152055 0.760359 -1.071076 6 1 0 -1.225784 -0.915893 -1.075635 7 1 0 0.243527 -1.189114 -1.988225 8 1 0 -0.243527 1.189114 -1.988225 9 1 0 1.225784 0.915893 -1.075635 10 6 0 -0.465256 1.461092 0.113363 11 1 0 -1.529748 1.337082 0.218388 12 6 0 0.196194 2.186428 0.989343 13 1 0 1.258990 2.329442 0.920376 14 1 0 -0.295632 2.665926 1.814041 15 6 0 0.465256 -1.461092 0.113363 16 1 0 1.529748 -1.337082 0.218388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.074591 1.824475 0.000000 4 C 2.506182 3.486475 2.766443 0.000000 5 C 3.612500 4.481511 3.937486 1.550828 0.000000 6 H 2.634095 3.705071 2.446075 1.084945 2.169858 7 H 3.170789 4.079328 3.466679 1.086958 2.156380 8 H 4.501382 5.441438 4.676682 2.156380 1.086958 9 H 3.988803 4.695193 4.548666 2.169858 1.084945 10 C 3.760870 4.528083 3.955936 2.536895 1.508309 11 H 3.845499 4.679977 3.742926 2.821349 2.196312 12 C 4.390426 4.922941 4.745039 3.612500 2.506182 13 H 4.745039 5.165307 5.295792 3.937486 2.766443 14 H 4.922941 5.364535 5.165307 4.481511 3.486475 15 C 1.315664 2.091101 2.092445 1.508309 2.536895 16 H 2.072350 2.415570 3.042141 2.196312 2.821349 6 7 8 9 10 6 H 0.000000 7 H 1.751099 0.000000 8 H 2.495737 2.427590 0.000000 9 H 3.060331 2.495737 1.751099 0.000000 10 C 2.764448 3.455812 2.130682 2.137891 0.000000 11 H 2.615872 3.794115 2.558397 3.073248 1.076824 12 C 3.988803 4.501382 3.170789 2.634095 1.315664 13 H 4.548666 4.676682 3.466679 2.446075 2.092445 14 H 4.695193 5.441438 4.079328 3.705071 2.091101 15 C 2.137891 2.130682 3.455812 2.764448 3.066760 16 H 3.073248 2.558397 3.794115 2.615872 3.438146 11 12 13 14 15 11 H 0.000000 12 C 2.072350 0.000000 13 H 3.042141 1.074591 0.000000 14 H 2.415570 1.073283 1.824475 0.000000 15 C 3.438146 3.760870 3.955936 4.528083 0.000000 16 H 4.063454 3.845499 3.742926 4.679977 1.076824 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 0.499517 -2.137625 -0.985921 2 1 0 0.079450 -2.681091 -1.810618 3 1 0 1.571871 -2.130863 -0.916953 4 6 0 0.256719 -0.731684 1.074499 5 6 0 -0.256719 0.731684 1.074499 6 1 0 1.341646 -0.735793 1.079058 7 1 0 -0.075132 -1.211467 1.991648 8 1 0 0.075132 1.211467 1.991648 9 1 0 -1.341646 0.735793 1.079058 10 6 0 0.256719 1.511737 -0.109940 11 1 0 1.328098 1.537553 -0.214965 12 6 0 -0.499517 2.137625 -0.985921 13 1 0 -1.571871 2.130863 -0.916953 14 1 0 -0.079450 2.681091 -1.810618 15 6 0 -0.256719 -1.511737 -0.109940 16 1 0 -1.328098 -1.537553 -0.214965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451615 2.1862811 1.7837465 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7346059059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (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) = -231.691667021 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000004754 0.000002020 -0.000007928 2 1 -0.000000731 -0.000000047 0.000001793 3 1 0.000000684 0.000000930 0.000002143 4 6 0.000011563 0.000005282 0.000000559 5 6 -0.000011563 -0.000005282 0.000000559 6 1 0.000002131 -0.000000124 -0.000000538 7 1 -0.000001625 -0.000005232 0.000000685 8 1 0.000001625 0.000005232 0.000000685 9 1 -0.000002131 0.000000124 -0.000000538 10 6 0.000011931 0.000004189 0.000005743 11 1 -0.000000700 -0.000002017 -0.000002458 12 6 -0.000004754 -0.000002020 -0.000007928 13 1 -0.000000684 -0.000000930 0.000002143 14 1 0.000000731 0.000000047 0.000001793 15 6 -0.000011931 -0.000004189 0.000005743 16 1 0.000000700 0.000002017 -0.000002458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011931 RMS 0.000004564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006626 RMS 0.000002456 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 1 2 3 4 5 6 7 DE= -3.57D-08 DEPred=-4.41D-08 R= 8.08D-01 Trust test= 8.08D-01 RLast= 2.48D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00293 0.01262 0.01717 Eigenvalues --- 0.02681 0.02681 0.03137 0.04005 0.04282 Eigenvalues --- 0.04493 0.05267 0.05340 0.09093 0.09852 Eigenvalues --- 0.12705 0.12769 0.14735 0.15686 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.20061 0.21961 Eigenvalues --- 0.22000 0.22557 0.27459 0.28519 0.31201 Eigenvalues --- 0.36865 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37284 0.37405 Eigenvalues --- 0.53930 0.63010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08666621D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.77853 0.17859 0.03820 0.00417 0.00051 Iteration 1 RMS(Cart)= 0.00013893 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.68D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 -0.00001 -0.00001 0.00001 -0.00001 2.48624 R4 2.93064 0.00000 0.00002 -0.00002 -0.00001 2.93063 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R7 2.85029 0.00000 -0.00002 0.00001 -0.00002 2.85028 R8 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R9 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R10 2.85029 0.00000 -0.00002 0.00001 -0.00002 2.85028 R11 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R12 2.48624 -0.00001 -0.00001 0.00001 -0.00001 2.48624 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 A1 2.02982 0.00000 -0.00002 0.00000 -0.00002 2.02980 A2 2.12647 0.00000 0.00002 -0.00001 0.00001 2.12648 A3 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A4 1.91202 0.00000 -0.00001 0.00000 -0.00001 1.91201 A5 1.89171 0.00001 0.00003 0.00002 0.00005 1.89176 A6 1.95552 0.00000 -0.00001 0.00000 -0.00001 1.95552 A7 1.87557 0.00000 -0.00003 0.00002 -0.00002 1.87556 A8 1.91957 0.00000 0.00001 -0.00002 -0.00001 1.91955 A9 1.90751 0.00000 0.00001 -0.00001 0.00000 1.90751 A10 1.89171 0.00001 0.00003 0.00002 0.00005 1.89176 A11 1.91202 0.00000 -0.00001 0.00000 -0.00001 1.91201 A12 1.95552 0.00000 -0.00001 0.00000 -0.00001 1.95552 A13 1.87557 0.00000 -0.00003 0.00002 -0.00002 1.87556 A14 1.90751 0.00000 0.00001 -0.00001 0.00000 1.90751 A15 1.91957 0.00000 0.00001 -0.00002 -0.00001 1.91955 A16 2.01271 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A17 2.18121 0.00000 0.00002 0.00001 0.00002 2.18124 A18 2.08926 0.00000 -0.00001 0.00002 0.00001 2.08927 A19 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A20 2.12647 0.00000 0.00002 -0.00001 0.00001 2.12648 A21 2.02982 0.00000 -0.00002 0.00000 -0.00002 2.02980 A22 2.18121 0.00000 0.00002 0.00001 0.00002 2.18124 A23 2.08926 0.00000 -0.00001 0.00002 0.00001 2.08927 A24 2.01271 -0.00001 0.00000 -0.00003 -0.00003 2.01268 D1 3.13884 0.00000 0.00000 0.00003 0.00003 3.13888 D2 -0.00197 0.00000 -0.00001 0.00005 0.00004 -0.00193 D3 -0.00570 0.00000 -0.00003 0.00000 -0.00003 -0.00573 D4 3.13667 0.00000 -0.00004 0.00001 -0.00002 3.13664 D5 -1.09107 0.00000 0.00007 0.00009 0.00016 -1.09091 D6 -3.13267 0.00000 0.00009 0.00006 0.00015 -3.13252 D7 1.01516 0.00000 0.00010 0.00009 0.00018 1.01535 D8 0.95054 0.00000 0.00004 0.00012 0.00016 0.95070 D9 -1.09107 0.00000 0.00007 0.00009 0.00016 -1.09091 D10 3.05677 0.00000 0.00007 0.00012 0.00019 3.05696 D11 3.05677 0.00000 0.00007 0.00012 0.00019 3.05696 D12 1.01516 0.00000 0.00010 0.00009 0.00018 1.01535 D13 -1.12019 0.00000 0.00010 0.00011 0.00021 -1.11997 D14 2.16318 0.00000 -0.00007 -0.00003 -0.00011 2.16307 D15 -0.97917 0.00000 -0.00006 -0.00005 -0.00011 -0.97928 D16 0.03213 0.00000 -0.00006 -0.00002 -0.00007 0.03205 D17 -3.11021 0.00000 -0.00004 -0.00003 -0.00008 -3.11029 D18 -2.02297 0.00000 -0.00003 -0.00002 -0.00005 -2.02302 D19 1.11787 0.00000 -0.00002 -0.00003 -0.00005 1.11782 D20 -0.97917 0.00000 -0.00006 -0.00005 -0.00011 -0.97928 D21 2.16318 0.00000 -0.00007 -0.00003 -0.00011 2.16307 D22 1.11787 0.00000 -0.00002 -0.00003 -0.00005 1.11782 D23 -2.02297 0.00000 -0.00003 -0.00002 -0.00005 -2.02302 D24 -3.11021 0.00000 -0.00004 -0.00003 -0.00008 -3.11029 D25 0.03213 0.00000 -0.00006 -0.00002 -0.00007 0.03205 D26 -0.00570 0.00000 -0.00003 0.00000 -0.00003 -0.00573 D27 3.13884 0.00000 0.00000 0.00003 0.00003 3.13888 D28 3.13667 0.00000 -0.00004 0.00001 -0.00002 3.13664 D29 -0.00197 0.00000 -0.00001 0.00005 0.00004 -0.00193 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.073423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0849 -DE/DX = 0.0 ! ! R6 R(4,7) 1.087 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5083 -DE/DX = 0.0 ! ! R8 R(5,8) 1.087 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5083 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0768 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0733 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.838 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8618 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.5507 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.3868 -DE/DX = 0.0 ! ! A6 A(5,4,15) 112.0432 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.4624 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.9831 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.2925 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.3868 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.5507 -DE/DX = 0.0 ! ! A12 A(4,5,10) 112.0432 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.4624 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.2925 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.9831 -DE/DX = 0.0 ! ! A16 A(5,10,11) 115.32 -DE/DX = 0.0 ! ! A17 A(5,10,12) 124.9743 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.7056 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.8618 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.838 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.3 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.9743 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.7056 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.32 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 179.8425 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -0.1129 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -0.3268 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 179.7179 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) -62.5134 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -179.489 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 58.1645 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 54.4621 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) -62.5134 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) 175.1401 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) 175.1401 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 58.1645 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) -64.1819 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 123.9408 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -56.1021 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 1.8409 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -178.2021 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -115.9077 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 64.0494 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -56.1021 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 123.9408 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 64.0494 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -115.9077 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -178.2021 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 1.8409 -DE/DX = 0.0 ! ! D26 D(5,10,12,13) -0.3268 -DE/DX = 0.0 ! ! D27 D(5,10,12,14) 179.8425 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) 179.7179 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) -0.1129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196194 -2.186428 0.989344 2 1 0 0.295632 -2.665926 1.814041 3 1 0 -1.258990 -2.329442 0.920376 4 6 0 -0.152055 -0.760359 -1.071076 5 6 0 0.152055 0.760359 -1.071076 6 1 0 -1.225784 -0.915893 -1.075635 7 1 0 0.243527 -1.189114 -1.988225 8 1 0 -0.243527 1.189114 -1.988225 9 1 0 1.225784 0.915893 -1.075635 10 6 0 -0.465256 1.461092 0.113363 11 1 0 -1.529748 1.337082 0.218388 12 6 0 0.196194 2.186428 0.989343 13 1 0 1.258990 2.329442 0.920376 14 1 0 -0.295632 2.665926 1.814041 15 6 0 0.465256 -1.461092 0.113363 16 1 0 1.529748 -1.337082 0.218388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.074591 1.824475 0.000000 4 C 2.506182 3.486475 2.766443 0.000000 5 C 3.612500 4.481511 3.937486 1.550828 0.000000 6 H 2.634095 3.705071 2.446075 1.084945 2.169858 7 H 3.170789 4.079328 3.466679 1.086958 2.156380 8 H 4.501382 5.441438 4.676682 2.156380 1.086958 9 H 3.988803 4.695193 4.548666 2.169858 1.084945 10 C 3.760870 4.528083 3.955936 2.536895 1.508309 11 H 3.845499 4.679977 3.742926 2.821349 2.196312 12 C 4.390426 4.922941 4.745039 3.612500 2.506182 13 H 4.745039 5.165307 5.295792 3.937486 2.766443 14 H 4.922941 5.364535 5.165307 4.481511 3.486475 15 C 1.315664 2.091101 2.092445 1.508309 2.536895 16 H 2.072350 2.415570 3.042141 2.196312 2.821349 6 7 8 9 10 6 H 0.000000 7 H 1.751099 0.000000 8 H 2.495737 2.427590 0.000000 9 H 3.060331 2.495737 1.751099 0.000000 10 C 2.764448 3.455812 2.130682 2.137891 0.000000 11 H 2.615872 3.794115 2.558397 3.073248 1.076824 12 C 3.988803 4.501382 3.170789 2.634095 1.315664 13 H 4.548666 4.676682 3.466679 2.446075 2.092445 14 H 4.695193 5.441438 4.079328 3.705071 2.091101 15 C 2.137891 2.130682 3.455812 2.764448 3.066760 16 H 3.073248 2.558397 3.794115 2.615872 3.438146 11 12 13 14 15 11 H 0.000000 12 C 2.072350 0.000000 13 H 3.042141 1.074591 0.000000 14 H 2.415570 1.073283 1.824475 0.000000 15 C 3.438146 3.760870 3.955936 4.528083 0.000000 16 H 4.063454 3.845499 3.742926 4.679977 1.076824 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 0.499517 -2.137625 -0.985921 2 1 0 0.079450 -2.681091 -1.810618 3 1 0 1.571871 -2.130863 -0.916953 4 6 0 0.256719 -0.731684 1.074499 5 6 0 -0.256719 0.731684 1.074499 6 1 0 1.341646 -0.735793 1.079058 7 1 0 -0.075132 -1.211467 1.991648 8 1 0 0.075132 1.211467 1.991648 9 1 0 -1.341646 0.735793 1.079058 10 6 0 0.256719 1.511737 -0.109940 11 1 0 1.328098 1.537553 -0.214965 12 6 0 -0.499517 2.137625 -0.985921 13 1 0 -1.571871 2.130863 -0.916953 14 1 0 -0.079450 2.681091 -1.810618 15 6 0 -0.256719 -1.511737 -0.109940 16 1 0 -1.328098 -1.537553 -0.214965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451615 2.1862811 1.7837465 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44018 0.50065 0.52803 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94783 1.01701 1.02381 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09195 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40326 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48700 1.62140 1.62821 1.65846 Alpha virt. eigenvalues -- 1.72967 1.76960 1.97846 2.18679 2.25561 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187662 0.396373 0.399978 -0.078349 0.000848 0.001954 2 H 0.396373 0.467186 -0.021817 0.002631 -0.000071 0.000056 3 H 0.399978 -0.021817 0.472001 -0.001964 0.000001 0.002358 4 C -0.078349 0.002631 -0.001964 5.458634 0.248416 0.391222 5 C 0.000848 -0.000071 0.000001 0.248416 5.458634 -0.041197 6 H 0.001954 0.000056 0.002358 0.391222 -0.041197 0.501001 7 H 0.000533 -0.000064 0.000080 0.387699 -0.045031 -0.023222 8 H -0.000049 0.000001 0.000000 -0.045031 0.387699 -0.001293 9 H 0.000080 0.000001 0.000004 -0.041197 0.391222 0.002908 10 C 0.000695 0.000006 0.000027 -0.090292 0.267080 -0.001258 11 H 0.000060 0.000001 0.000028 -0.000404 -0.041259 0.001946 12 C -0.000064 0.000004 0.000000 0.000848 -0.078349 0.000080 13 H 0.000000 0.000000 0.000000 0.000001 -0.001964 0.000004 14 H 0.000004 0.000000 0.000000 -0.000071 0.002631 0.000001 15 C 0.549007 -0.051146 -0.055068 0.267080 -0.090292 -0.050526 16 H -0.040204 -0.002165 0.002328 -0.041259 -0.000404 0.002267 7 8 9 10 11 12 1 C 0.000533 -0.000049 0.000080 0.000695 0.000060 -0.000064 2 H -0.000064 0.000001 0.000001 0.000006 0.000001 0.000004 3 H 0.000080 0.000000 0.000004 0.000027 0.000028 0.000000 4 C 0.387699 -0.045031 -0.041197 -0.090292 -0.000404 0.000848 5 C -0.045031 0.387699 0.391222 0.267080 -0.041259 -0.078349 6 H -0.023222 -0.001293 0.002908 -0.001258 0.001946 0.000080 7 H 0.503819 -0.001410 -0.001293 0.003923 -0.000024 -0.000049 8 H -0.001410 0.503819 -0.023222 -0.048816 -0.000153 0.000533 9 H -0.001293 -0.023222 0.501001 -0.050526 0.002267 0.001954 10 C 0.003923 -0.048816 -0.050526 5.266736 0.398151 0.549007 11 H -0.000024 -0.000153 0.002267 0.398151 0.461016 -0.040204 12 C -0.000049 0.000533 0.001954 0.549007 -0.040204 5.187662 13 H 0.000000 0.000080 0.002358 -0.055068 0.002328 0.399978 14 H 0.000001 -0.000064 0.000056 -0.051146 -0.002165 0.396373 15 C -0.048816 0.003923 -0.001258 0.001767 0.000186 0.000695 16 H -0.000153 -0.000024 0.001946 0.000186 0.000019 0.000060 13 14 15 16 1 C 0.000000 0.000004 0.549007 -0.040204 2 H 0.000000 0.000000 -0.051146 -0.002165 3 H 0.000000 0.000000 -0.055068 0.002328 4 C 0.000001 -0.000071 0.267080 -0.041259 5 C -0.001964 0.002631 -0.090292 -0.000404 6 H 0.000004 0.000001 -0.050526 0.002267 7 H 0.000000 0.000001 -0.048816 -0.000153 8 H 0.000080 -0.000064 0.003923 -0.000024 9 H 0.002358 0.000056 -0.001258 0.001946 10 C -0.055068 -0.051146 0.001767 0.000186 11 H 0.002328 -0.002165 0.000186 0.000019 12 C 0.399978 0.396373 0.000695 0.000060 13 H 0.472001 -0.021817 0.000027 0.000028 14 H -0.021817 0.467186 0.000006 0.000001 15 C 0.000027 0.000006 5.266736 0.398151 16 H 0.000028 0.000001 0.398151 0.461016 Mulliken charges: 1 1 C -0.418529 2 H 0.209004 3 H 0.202044 4 C -0.457964 5 C -0.457964 6 H 0.213698 7 H 0.224008 8 H 0.224008 9 H 0.213698 10 C -0.190471 11 H 0.218209 12 C -0.418529 13 H 0.202044 14 H 0.209004 15 C -0.190471 16 H 0.218209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C -0.020257 5 C -0.020257 10 C 0.027737 12 C -0.007480 15 C 0.027737 Electronic spatial extent (au): = 735.8710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3018 YY= -41.7999 ZZ= -38.3914 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5292 YY= -2.9688 ZZ= 0.4396 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2408 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9284 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1591 XYZ= 0.7345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9637 YYYY= -702.9307 ZZZZ= -250.2749 XXXY= 34.7267 XXXZ= 0.0000 YYYX= 40.9873 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1938 XXZZ= -62.3032 YYZZ= -134.0415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5272 N-N= 2.187346059059D+02 E-N=-9.757201770792D+02 KE= 2.312792226307D+02 Symmetry A KE= 1.166988493895D+02 Symmetry B KE= 1.145803732411D+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,-0.1961 935369,-2.1864280417,0.9893435471\H,0.2956319588,-2.6659257868,1.81404 13782\H,-1.2589898371,-2.3294417777,0.9203762518\C,-0.1520551373,-0.76 03590741,-1.0710759107\C,0.1520551373,0.7603590506,-1.0710759273\H,-1. 2257842545,-0.9158926899,-1.0756351651\H,0.243527364,-1.1891142345,-1. 9882245528\H,-0.243527364,1.1891141909,-1.9882245789\H,1.2257842545,0. 9158926663,-1.0756351852\C,-0.4652563986,1.4610921147,0.1133626858\H,- 1.5297475243,1.3370817329,0.2183882192\C,0.1961935369,2.1864280634,0.9 893434991\H,1.2589898371,2.3294417979,0.9203762007\H,-0.2956319588,2.6 659258266,1.8140413197\C,0.4652563986,-1.4610921123,0.1133627178\H,1.5 297475243,-1.3370817281,0.2183882486\\Version=EM64M-G09RevD.01\State=1 -A\HF=-231.691667\RMSD=7.853e-09\RMSF=4.564e-06\Dipole=0.,0.,-0.149701 3\Quadrupole=1.8334702,-2.1603164,0.3268463,0.4513359,0.,0.\PG=C02 [X( C6H10)]\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 15:53:59 2014.