Entering Link 1 = C:\G09W\l1.exe PID= 4936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %mem=250MB %chk=H:\Desktop\1.PhysComp\Day 5\hexadiene_gauche1_321G.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=3/1; 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; ---------------------- hexadiene_gauche1_321G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.38452 0.22629 -0.27569 C -5.42191 0.78178 -0.88667 H -3.96927 -0.74517 -0.57574 H -5.93553 0.30769 -1.7338 H -5.83715 1.75324 -0.58663 C -3.66433 0.89106 0.91217 H -2.62604 0.85508 0.50147 H -3.77802 0.05695 1.64656 C -3.55426 2.0971 1.86346 H -2.53045 2.53172 1.75888 H -3.6706 1.72669 2.91097 C -4.62932 3.14968 1.53496 C -5.62175 3.50039 0.72865 H -4.4748 3.9053 2.31685 H -6.19061 4.43098 0.85748 H -5.9415 2.88384 -0.12212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.1171 estimate D2E/DX2 ! ! R7 R(6,8) 1.1171 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.1171 estimate D2E/DX2 ! ! R10 R(9,11) 1.1171 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 97.8841 estimate D2E/DX2 ! ! A8 A(1,6,8) 97.8841 estimate D2E/DX2 ! ! A9 A(1,6,9) 147.99 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.193 estimate D2E/DX2 ! ! A11 A(7,6,9) 100.7128 estimate D2E/DX2 ! ! A12 A(8,6,9) 100.7151 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.2012 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.1866 estimate D2E/DX2 ! ! A15 A(6,9,12) 110.7084 estimate D2E/DX2 ! ! A16 A(10,9,11) 108.193 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.7248 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.7282 estimate D2E/DX2 ! ! A19 A(9,12,13) 146.41 estimate D2E/DX2 ! ! A20 A(9,12,14) 102.719 estimate D2E/DX2 ! ! A21 A(13,12,14) 110.871 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9988 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -126.6188 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 123.6637 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -1.48 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 53.3824 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -56.335 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 178.5213 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -121.0135 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 121.9882 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 0.49 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 3.459 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -113.5394 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 124.9625 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 114.5097 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -2.4887 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -123.9868 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -3.45 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 176.5512 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 116.5545 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -63.4443 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -123.4383 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 56.5628 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9996 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 -4.384515 0.226290 -0.275693 2 6 0 -5.421907 0.781783 -0.886675 3 1 0 -3.969273 -0.745168 -0.575738 4 1 0 -5.935526 0.307688 -1.733798 5 1 0 -5.837146 1.753242 -0.586632 6 6 0 -3.664330 0.891059 0.912168 7 1 0 -2.626040 0.855083 0.501467 8 1 0 -3.778021 0.056945 1.646560 9 6 0 -3.554259 2.097097 1.863460 10 1 0 -2.530454 2.531723 1.758877 11 1 0 -3.670602 1.726693 2.910966 12 6 0 -4.629321 3.149681 1.534963 13 6 0 -5.621751 3.500393 0.728653 14 1 0 -4.474798 3.905296 2.316852 15 1 0 -6.190609 4.430980 0.857482 16 1 0 -5.941505 2.883843 -0.122115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 H 2.022769 3.122368 2.350627 4.030974 3.507400 8 H 2.022763 3.105645 2.370353 4.018025 3.479162 9 C 2.960612 3.575108 3.768341 4.670405 3.366417 10 H 3.590549 4.292055 4.273013 5.360935 4.128154 11 H 3.593839 4.287423 4.284437 5.358851 4.114342 12 C 3.447408 3.478428 4.478902 4.524146 2.812481 13 C 3.641321 3.168605 4.738871 4.044192 2.197477 14 H 4.501614 4.573394 5.499950 5.611085 3.862324 15 H 4.714391 4.116992 5.812139 4.876612 3.062790 16 H 3.083893 2.296343 4.155140 3.038772 1.226754 6 7 8 9 10 6 C 0.000000 7 H 1.117146 0.000000 8 H 1.117140 1.809785 0.000000 9 C 1.540000 2.063787 2.063815 0.000000 10 H 2.166649 2.097937 2.773727 1.117146 0.000000 11 H 2.166452 2.767038 2.097216 1.117140 1.809785 12 C 2.533861 3.216586 3.209700 1.540000 2.199375 13 C 3.267078 4.002944 4.012384 2.744367 3.399382 14 H 3.422809 4.002166 3.967946 2.079072 2.445100 15 H 4.349267 5.061614 5.057213 3.661877 4.220950 16 H 3.197883 3.936627 3.974950 3.203189 3.911187 11 12 13 14 15 11 H 0.000000 12 C 2.199413 0.000000 13 C 3.422789 1.325916 0.000000 14 H 2.397085 1.098263 2.000456 0.000000 15 H 4.228522 2.130336 1.098267 2.313030 0.000000 16 H 3.961764 2.130353 1.098263 3.023765 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805883 -0.160941 0.007496 2 6 0 1.676833 1.158383 -0.020510 3 1 0 2.783134 -0.661351 0.034934 4 1 0 2.538559 1.839274 -0.018143 5 1 0 0.699582 1.658792 -0.047944 6 6 0 0.597563 -1.115694 0.004150 7 1 0 0.870271 -1.711172 0.909164 8 1 0 0.874158 -1.709745 -0.900616 9 6 0 -0.933121 -1.284789 0.000765 10 1 0 -1.221845 -1.867341 0.909218 11 1 0 -1.216041 -1.881171 -0.900505 12 6 0 -1.632531 0.087168 -0.011913 13 6 0 -1.481940 1.404053 0.022578 14 1 0 -2.694871 -0.183586 -0.077534 15 1 0 -2.331090 2.099715 -0.011904 16 1 0 -0.497978 1.887509 0.087935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7720792 2.7822177 1.7992394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5497068262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.583609361 A.U. after 13 cycles Convg = 0.2944D-08 -V/T = 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19990 -11.18746 -11.18079 -11.17124 -11.16679 Alpha occ. eigenvalues -- -11.15168 -1.08927 -1.03838 -0.98900 -0.87481 Alpha occ. eigenvalues -- -0.78672 -0.69920 -0.65096 -0.62977 -0.61741 Alpha occ. eigenvalues -- -0.61122 -0.55825 -0.50982 -0.48985 -0.47522 Alpha occ. eigenvalues -- -0.39701 -0.36981 -0.34566 Alpha virt. eigenvalues -- 0.18205 0.20397 0.22605 0.28896 0.29347 Alpha virt. eigenvalues -- 0.29940 0.31158 0.32985 0.37064 0.38227 Alpha virt. eigenvalues -- 0.41301 0.41608 0.46855 0.53698 0.57463 Alpha virt. eigenvalues -- 0.60675 0.75524 0.87294 0.92851 0.93869 Alpha virt. eigenvalues -- 0.98188 1.01669 1.03311 1.05128 1.08833 Alpha virt. eigenvalues -- 1.09962 1.12154 1.13140 1.13392 1.16567 Alpha virt. eigenvalues -- 1.21229 1.27041 1.28440 1.28989 1.29465 Alpha virt. eigenvalues -- 1.31862 1.36442 1.39356 1.40331 1.41397 Alpha virt. eigenvalues -- 1.45011 1.49266 1.50649 1.60599 1.68660 Alpha virt. eigenvalues -- 1.72404 1.83397 1.96899 2.07818 2.19979 Alpha virt. eigenvalues -- 2.60322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216339 0.538757 0.403361 -0.045244 -0.058976 0.304515 2 C 0.538757 5.272710 -0.036171 0.386565 0.392131 -0.105700 3 H 0.403361 -0.036171 0.440321 -0.001615 0.001936 -0.039503 4 H -0.045244 0.386565 -0.001615 0.490487 -0.025469 0.002962 5 H -0.058976 0.392131 0.001936 -0.025469 0.501922 -0.002670 6 C 0.304515 -0.105700 -0.039503 0.002962 -0.002670 5.537577 7 H -0.073215 0.002962 -0.002374 -0.000107 0.000105 0.377643 8 H -0.074319 0.002614 -0.002058 -0.000107 -0.000049 0.378589 9 C 0.001683 -0.000537 0.000966 0.000004 0.000609 0.197489 10 H 0.001010 -0.000052 -0.000022 0.000000 0.000004 -0.045489 11 H 0.000976 -0.000038 -0.000022 0.000000 -0.000021 -0.046252 12 C -0.005144 0.003564 -0.000008 -0.000034 0.001250 -0.115035 13 C 0.002692 -0.027682 -0.000026 0.000357 -0.020329 -0.000815 14 H 0.000048 -0.000068 0.000000 0.000000 -0.000043 0.005877 15 H -0.000016 0.000373 0.000000 -0.000004 0.000805 -0.000064 16 H 0.001510 -0.020227 -0.000024 0.000707 -0.012225 0.001342 7 8 9 10 11 12 1 C -0.073215 -0.074319 0.001683 0.001010 0.000976 -0.005144 2 C 0.002962 0.002614 -0.000537 -0.000052 -0.000038 0.003564 3 H -0.002374 -0.002058 0.000966 -0.000022 -0.000022 -0.000008 4 H -0.000107 -0.000107 0.000004 0.000000 0.000000 -0.000034 5 H 0.000105 -0.000049 0.000609 0.000004 -0.000021 0.001250 6 C 0.377643 0.378589 0.197489 -0.045489 -0.046252 -0.115035 7 H 0.574716 -0.020129 -0.063239 -0.009377 0.002737 0.005845 8 H -0.020129 0.573133 -0.063085 0.002742 -0.009330 0.005806 9 C -0.063239 -0.063085 5.418992 0.398006 0.399428 0.239109 10 H -0.009377 0.002742 0.398006 0.484251 -0.027393 -0.039564 11 H 0.002737 -0.009330 0.399428 -0.027393 0.484364 -0.039069 12 C 0.005845 0.005806 0.239109 -0.039564 -0.039069 5.290269 13 C -0.000017 -0.000012 -0.019845 -0.000095 0.000193 0.568584 14 H -0.000151 -0.000163 -0.063999 -0.000895 -0.001514 0.390746 15 H 0.000001 0.000001 0.001492 -0.000027 -0.000026 -0.049689 16 H -0.000051 0.000009 -0.001887 -0.000038 -0.000010 -0.063031 13 14 15 16 1 C 0.002692 0.000048 -0.000016 0.001510 2 C -0.027682 -0.000068 0.000373 -0.020227 3 H -0.000026 0.000000 0.000000 -0.000024 4 H 0.000357 0.000000 -0.000004 0.000707 5 H -0.020329 -0.000043 0.000805 -0.012225 6 C -0.000815 0.005877 -0.000064 0.001342 7 H -0.000017 -0.000151 0.000001 -0.000051 8 H -0.000012 -0.000163 0.000001 0.000009 9 C -0.019845 -0.063999 0.001492 -0.001887 10 H -0.000095 -0.000895 -0.000027 -0.000038 11 H 0.000193 -0.001514 -0.000026 -0.000010 12 C 0.568584 0.390746 -0.049689 -0.063031 13 C 5.205692 -0.068723 0.403341 0.381300 14 H -0.068723 0.549846 -0.006375 0.003961 15 H 0.403341 -0.006375 0.461607 -0.027009 16 H 0.381300 0.003961 -0.027009 0.537352 Mulliken atomic charges: 1 1 C -0.213976 2 C -0.409203 3 H 0.235239 4 H 0.191496 5 H 0.221019 6 C -0.450467 7 H 0.204651 8 H 0.206358 9 C -0.445185 10 H 0.236940 11 H 0.235979 12 C -0.193599 13 C -0.424615 14 H 0.191453 15 H 0.215590 16 H 0.198320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021263 2 C 0.003313 6 C -0.039458 9 C 0.027733 12 C -0.002146 13 C -0.010705 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 705.1432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1718 Y= -0.9107 Z= -0.0045 Tot= 0.9267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5005 YY= -35.9906 ZZ= -42.5715 XY= 0.2486 XZ= 0.2411 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1870 YY= 2.6969 ZZ= -3.8840 XY= 0.2486 XZ= 0.2411 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4657 YYY= 3.8101 ZZZ= 0.0250 XYY= -3.2820 XXY= -1.4051 XXZ= -0.2088 XZZ= -0.9271 YZZ= -5.2878 YYZ= -0.0331 XYZ= 0.0326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -532.1895 YYYY= -348.8059 ZZZZ= -58.1926 XXXY= -7.5647 XXXZ= 2.2192 YYYX= 2.7171 YYYZ= 0.0513 ZZZX= 0.2744 ZZZY= -0.0439 XXYY= -140.6528 XXZZ= -115.9319 YYZZ= -69.1580 XXYZ= -0.4422 YYXZ= 0.2012 ZZXY= 1.8185 N-N= 2.185497068262D+02 E-N=-9.747707598815D+02 KE= 2.308845461108D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040063330 0.049428813 -0.005590087 2 6 -0.011730062 -0.011330604 -0.018106318 3 1 -0.004530216 0.017385982 0.008285518 4 1 0.009125372 0.003810637 0.011908282 5 1 0.015229444 -0.050677078 -0.016763574 6 6 0.073946722 -0.087714729 0.011937415 7 1 -0.009925162 -0.013970364 0.014303992 8 1 0.017314352 0.004931301 -0.012960360 9 6 -0.045864467 0.014723982 -0.038696617 10 1 -0.025232176 -0.002582738 0.002910837 11 1 -0.001714991 0.014333688 -0.021572025 12 6 0.014402667 0.054900543 0.058999006 13 6 -0.003396656 -0.018553003 -0.021335395 14 1 -0.006142422 0.000690922 -0.006429613 15 1 0.013684103 -0.014210107 0.003479401 16 1 0.004896821 0.038832755 0.029629540 ------------------------------------------------------------------- Cartesian Forces: Max 0.087714729 RMS 0.028220757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.219812989 RMS 0.040893244 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 0.01171 0.01429 Eigenvalues --- 0.01477 0.03069 0.03069 0.03069 0.03069 Eigenvalues --- 0.04186 0.04840 0.05436 0.08790 0.12530 Eigenvalues --- 0.14160 0.15331 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21961 0.22000 Eigenvalues --- 0.22000 0.22538 0.28519 0.28519 0.28519 Eigenvalues --- 0.31855 0.31855 0.31856 0.31856 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.43938977D-01 EMin= 2.36823988D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.29965491 RMS(Int)= 0.01466856 Iteration 2 RMS(Cart)= 0.04824949 RMS(Int)= 0.00080292 Iteration 3 RMS(Cart)= 0.00095762 RMS(Int)= 0.00072470 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00072470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.02368 0.00000 -0.01197 -0.01197 2.49365 R2 2.07542 -0.01936 0.00000 -0.01425 -0.01425 2.06117 R3 2.91018 0.02686 0.00000 0.02178 0.02178 2.93196 R4 2.07542 -0.01510 0.00000 -0.01111 -0.01111 2.06431 R5 2.07542 -0.05516 0.00000 -0.04061 -0.04061 2.03481 R6 2.11110 -0.01403 0.00000 -0.01070 -0.01070 2.10040 R7 2.11109 -0.01396 0.00000 -0.01065 -0.01065 2.10044 R8 2.91018 0.06981 0.00000 0.05660 0.05660 2.96677 R9 2.11110 -0.02440 0.00000 -0.01861 -0.01861 2.09249 R10 2.11109 -0.02480 0.00000 -0.01891 -0.01891 2.09218 R11 2.91018 0.01205 0.00000 0.00977 0.00977 2.91995 R12 2.50562 -0.01692 0.00000 -0.00855 -0.00855 2.49707 R13 2.07542 -0.00497 0.00000 -0.00366 -0.00366 2.07176 R14 2.07542 -0.01872 0.00000 -0.01378 -0.01378 2.06164 R15 2.07542 -0.04618 0.00000 -0.03400 -0.03400 2.04142 A1 2.14183 -0.05250 0.00000 -0.04796 -0.04796 2.09387 A2 2.14180 0.11351 0.00000 0.10495 0.10495 2.24675 A3 1.99956 -0.06101 0.00000 -0.05700 -0.05700 1.94256 A4 2.14180 -0.00833 0.00000 -0.00885 -0.00885 2.13294 A5 2.14183 0.00959 0.00000 0.01018 0.01018 2.15201 A6 1.99956 -0.00125 0.00000 -0.00133 -0.00133 1.99822 A7 1.70840 -0.01948 0.00000 -0.01697 -0.01715 1.69125 A8 1.70840 -0.02231 0.00000 -0.02020 -0.02035 1.68805 A9 2.58291 0.06626 0.00000 0.06150 0.06136 2.64427 A10 1.88832 -0.00666 0.00000 -0.01350 -0.01382 1.87450 A11 1.75777 -0.01664 0.00000 -0.01469 -0.01485 1.74292 A12 1.75781 -0.01429 0.00000 -0.01231 -0.01241 1.74540 A13 1.88847 -0.05548 0.00000 -0.04617 -0.04549 1.84298 A14 1.88821 -0.06093 0.00000 -0.05247 -0.05197 1.83624 A15 1.93223 0.21981 0.00000 0.20715 0.20811 2.14033 A16 1.88832 0.02909 0.00000 0.01466 0.01039 1.89872 A17 1.93251 -0.07065 0.00000 -0.06633 -0.06739 1.86512 A18 1.93257 -0.06560 0.00000 -0.06044 -0.06116 1.87141 A19 2.55534 0.04251 0.00000 0.03931 0.03931 2.59465 A20 1.79279 -0.01357 0.00000 -0.01149 -0.01149 1.78129 A21 1.93506 -0.02894 0.00000 -0.02782 -0.02782 1.90725 A22 2.14180 -0.02101 0.00000 -0.02231 -0.02231 2.11949 A23 2.14183 0.02721 0.00000 0.02890 0.02889 2.17073 A24 1.99956 -0.00621 0.00000 -0.00659 -0.00660 1.99296 D1 0.00000 -0.00087 0.00000 -0.00145 -0.00144 -0.00145 D2 -3.14159 -0.00385 0.00000 -0.00611 -0.00611 3.13549 D3 -3.14157 0.00110 0.00000 0.00181 0.00181 -3.13976 D4 0.00003 -0.00189 0.00000 -0.00285 -0.00286 -0.00283 D5 -2.20992 -0.01109 0.00000 -0.01679 -0.01669 -2.22661 D6 2.15834 0.00397 0.00000 0.00441 0.00427 2.16260 D7 -0.02583 -0.00334 0.00000 -0.00561 -0.00558 -0.03141 D8 0.93170 -0.00927 0.00000 -0.01378 -0.01367 0.91803 D9 -0.98323 0.00579 0.00000 0.00742 0.00729 -0.97594 D10 3.11578 -0.00152 0.00000 -0.00259 -0.00256 3.11323 D11 -2.11208 -0.01615 0.00000 -0.02158 -0.02143 -2.13351 D12 2.12909 0.01192 0.00000 0.01400 0.01369 2.14278 D13 0.00855 -0.00344 0.00000 -0.00537 -0.00516 0.00339 D14 0.06037 -0.00755 0.00000 -0.00950 -0.00937 0.05100 D15 -1.98164 0.02052 0.00000 0.02609 0.02574 -1.95589 D16 2.18101 0.00516 0.00000 0.00672 0.00690 2.18790 D17 1.99857 -0.02308 0.00000 -0.03117 -0.03104 1.96754 D18 -0.04344 0.00498 0.00000 0.00441 0.00408 -0.03935 D19 -2.16398 -0.01038 0.00000 -0.01496 -0.01476 -2.17874 D20 -0.06021 -0.00486 0.00000 -0.00768 -0.00742 -0.06764 D21 3.08140 -0.00303 0.00000 -0.00465 -0.00439 3.07701 D22 2.03426 0.02333 0.00000 0.02671 0.02475 2.05901 D23 -1.10731 0.02515 0.00000 0.02973 0.02779 -1.07952 D24 -2.15441 -0.02950 0.00000 -0.03801 -0.03632 -2.19073 D25 0.98721 -0.02768 0.00000 -0.03498 -0.03328 0.95392 D26 -3.14157 0.00097 0.00000 0.00162 0.00161 -3.13996 D27 0.00003 -0.00277 0.00000 -0.00423 -0.00424 -0.00421 D28 0.00000 -0.00093 0.00000 -0.00154 -0.00154 -0.00154 D29 -3.14159 -0.00467 0.00000 -0.00739 -0.00738 3.13422 Item Value Threshold Converged? Maximum Force 0.219813 0.000450 NO RMS Force 0.040893 0.000300 NO Maximum Displacement 1.120800 0.001800 NO RMS Displacement 0.340917 0.001200 NO Predicted change in Energy=-9.399133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.342506 0.074154 -0.334432 2 6 0 -5.373422 0.393318 -1.093804 3 1 0 -3.812066 -0.864045 -0.502041 4 1 0 -5.724998 -0.254072 -1.900393 5 1 0 -5.938442 1.301838 -0.972217 6 6 0 -3.720787 0.870529 0.843056 7 1 0 -2.672757 0.859631 0.473043 8 1 0 -3.812329 0.067365 1.605938 9 6 0 -3.662568 2.129938 1.778598 10 1 0 -2.639672 2.538368 1.664668 11 1 0 -3.775972 1.733876 2.806224 12 6 0 -4.638566 3.319373 1.636384 13 6 0 -5.629590 3.893561 0.977404 14 1 0 -4.347180 3.956849 2.479387 15 1 0 -6.039360 4.854998 1.290374 16 1 0 -6.099841 3.476945 0.098606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319583 0.000000 3 H 1.090723 2.090210 0.000000 4 H 2.114533 1.092385 2.446786 0.000000 5 H 2.112105 1.076773 3.071415 1.824260 0.000000 6 C 1.551524 2.590437 2.196899 3.578841 2.898144 7 H 2.014213 3.156905 2.284705 4.023644 3.598475 8 H 2.011510 3.135581 2.304583 4.006992 3.562466 9 C 3.025469 3.767435 3.766643 4.844801 3.665015 10 H 3.601166 4.436642 4.200660 5.479654 4.400460 11 H 3.597132 4.422574 4.206557 5.468353 4.374877 12 C 3.808309 4.068875 4.770425 5.143796 3.544704 13 C 4.238557 4.075196 5.303486 5.049126 3.257827 14 H 4.795094 5.149721 5.693530 6.229985 4.636245 15 H 5.326892 5.102389 6.393829 6.031784 4.213603 16 H 3.854184 3.385009 4.943570 4.249352 2.429774 6 7 8 9 10 6 C 0.000000 7 H 1.111483 0.000000 8 H 1.111505 1.791581 0.000000 9 C 1.569949 2.073133 2.075198 0.000000 10 H 2.150707 2.058937 2.735768 1.107299 0.000000 11 H 2.145331 2.724908 2.054085 1.107131 1.800426 12 C 2.732860 3.356799 3.355466 1.545171 2.146240 13 C 3.577750 4.266377 4.282203 2.760698 3.353877 14 H 3.548988 4.052390 4.022072 2.073018 2.364622 15 H 4.631616 5.288195 5.289677 3.648761 4.130950 16 H 3.606592 4.328446 4.373785 3.252246 3.912320 11 12 13 14 15 11 H 0.000000 12 C 2.150906 0.000000 13 C 3.383004 1.321391 0.000000 14 H 2.318342 1.096328 1.975989 0.000000 15 H 4.142720 2.107152 1.090974 2.254750 0.000000 16 H 3.971127 2.127184 1.080273 2.995037 1.822909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974614 -0.105140 0.012748 2 6 0 2.042476 1.212235 -0.022138 3 1 0 2.890007 -0.697130 0.048528 4 1 0 2.995239 1.746559 -0.015285 5 1 0 1.174444 1.848034 -0.063614 6 6 0 0.716300 -1.012796 0.007069 7 1 0 0.979848 -1.612080 0.905286 8 1 0 0.993238 -1.613413 -0.886244 9 6 0 -0.840865 -1.212534 -0.002044 10 1 0 -1.069282 -1.812727 0.900012 11 1 0 -1.049860 -1.825116 -0.900267 12 6 0 -1.832808 -0.027870 -0.015228 13 6 0 -2.031946 1.277882 0.022569 14 1 0 -2.799705 -0.539500 -0.087900 15 1 0 -3.036378 1.701724 -0.018638 16 1 0 -1.244179 2.012985 0.100268 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2196505 2.0505035 1.5009664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6185549923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.607419120 A.U. after 13 cycles Convg = 0.5269D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031706087 0.033820830 -0.008699316 2 6 -0.004082676 -0.007268723 -0.008640858 3 1 -0.003474483 0.011594614 0.004974390 4 1 0.005967180 0.005441582 0.009878270 5 1 0.004217688 -0.001932864 0.002218540 6 6 0.053693862 -0.060791694 0.010079675 7 1 -0.008518924 -0.010583802 0.013440619 8 1 0.015169182 0.005990329 -0.009710710 9 6 -0.039651468 0.015277745 -0.031504600 10 1 -0.017817181 -0.002611931 0.005644632 11 1 0.001795397 0.012722240 -0.014775893 12 6 0.019329251 0.032568597 0.049474257 13 6 -0.003980889 -0.019705251 -0.021175598 14 1 -0.001904318 -0.001766977 -0.003815755 15 1 0.008230582 -0.011979701 -0.000516311 16 1 0.002732884 -0.000774994 0.003128658 ------------------------------------------------------------------- Cartesian Forces: Max 0.060791694 RMS 0.019715823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.098856364 RMS 0.017713775 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= -2.38D-02 DEPred=-9.40D-02 R= 2.53D-01 Trust test= 2.53D-01 RLast= 3.12D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00975 0.01418 Eigenvalues --- 0.01470 0.03069 0.03069 0.03069 0.03069 Eigenvalues --- 0.03071 0.04828 0.05327 0.10649 0.13690 Eigenvalues --- 0.14537 0.15478 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.19395 0.22056 Eigenvalues --- 0.22164 0.28128 0.28431 0.28519 0.31524 Eigenvalues --- 0.31855 0.31855 0.31855 0.33327 0.33801 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.60251 Eigenvalues --- 0.60472 1.39063 RFO step: Lambda=-3.35288945D-02 EMin= 2.36823834D-03 Quartic linear search produced a step of -0.34191. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.17096786 RMS(Int)= 0.00592463 Iteration 2 RMS(Cart)= 0.00923081 RMS(Int)= 0.00051868 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00051863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49365 -0.00767 0.00409 -0.01630 -0.01221 2.48144 R2 2.06117 -0.01243 0.00487 -0.02741 -0.02253 2.03863 R3 2.93196 -0.00952 -0.00745 -0.00109 -0.00853 2.92342 R4 2.06431 -0.01244 0.00380 -0.02519 -0.02139 2.04292 R5 2.03481 -0.00359 0.01389 -0.03392 -0.02003 2.01478 R6 2.10040 -0.01240 0.00366 -0.02564 -0.02198 2.07842 R7 2.10044 -0.01224 0.00364 -0.02537 -0.02173 2.07871 R8 2.96677 0.00981 -0.01935 0.05323 0.03388 3.00065 R9 2.09249 -0.01800 0.00636 -0.03935 -0.03299 2.05950 R10 2.09218 -0.01845 0.00647 -0.04022 -0.03375 2.05842 R11 2.91995 -0.01919 -0.00334 -0.02468 -0.02802 2.89193 R12 2.49707 -0.01008 0.00292 -0.01538 -0.01245 2.48461 R13 2.07176 -0.00447 0.00125 -0.00881 -0.00756 2.06420 R14 2.06164 -0.01380 0.00471 -0.02898 -0.02426 2.03738 R15 2.04142 -0.00344 0.01162 -0.02898 -0.01736 2.02406 A1 2.09387 0.00159 0.01640 -0.02184 -0.00544 2.08843 A2 2.24675 0.00528 -0.03589 0.07008 0.03419 2.28095 A3 1.94256 -0.00686 0.01949 -0.04823 -0.02875 1.91381 A4 2.13294 -0.00142 0.00303 -0.00751 -0.00449 2.12845 A5 2.15201 -0.00302 -0.00348 -0.00378 -0.00726 2.14475 A6 1.99822 0.00444 0.00046 0.01130 0.01176 2.00998 A7 1.69125 0.03074 0.00586 0.04991 0.05655 1.74780 A8 1.68805 0.03106 0.00696 0.05019 0.05808 1.74614 A9 2.64427 -0.09886 -0.02098 -0.16235 -0.18195 2.46232 A10 1.87450 -0.01410 0.00473 -0.03563 -0.03371 1.84079 A11 1.74292 0.02948 0.00508 0.05098 0.05653 1.79945 A12 1.74540 0.02899 0.00424 0.05138 0.05628 1.80167 A13 1.84298 0.00539 0.01555 -0.01665 -0.00111 1.84187 A14 1.83624 0.00664 0.01777 -0.01485 0.00298 1.83922 A15 2.14033 -0.00439 -0.07115 0.10161 0.03034 2.17067 A16 1.89872 -0.00226 -0.00355 0.02687 0.02445 1.92317 A17 1.86512 -0.00210 0.02304 -0.04804 -0.02470 1.84042 A18 1.87141 -0.00324 0.02091 -0.04966 -0.02858 1.84283 A19 2.59465 -0.05884 -0.01344 -0.09777 -0.11121 2.48344 A20 1.78129 0.03062 0.00393 0.05552 0.05945 1.84074 A21 1.90725 0.02823 0.00951 0.04225 0.05176 1.95900 A22 2.11949 -0.00467 0.00763 -0.02188 -0.01426 2.10523 A23 2.17073 -0.00015 -0.00988 0.01182 0.00193 2.17266 A24 1.99296 0.00482 0.00226 0.01009 0.01234 2.00530 D1 -0.00145 0.00007 0.00049 0.00252 0.00302 0.00157 D2 3.13549 0.00017 0.00209 0.00704 0.00913 -3.13856 D3 -3.13976 0.00018 -0.00062 -0.00084 -0.00147 -3.14123 D4 -0.00283 0.00028 0.00098 0.00368 0.00465 0.00182 D5 -2.22661 -0.00212 0.00571 0.00222 0.00856 -2.21805 D6 2.16260 0.00202 -0.00146 0.02197 0.01983 2.18244 D7 -0.03141 -0.00003 0.00191 0.01088 0.01282 -0.01859 D8 0.91803 -0.00202 0.00467 -0.00092 0.00439 0.92242 D9 -0.97594 0.00212 -0.00249 0.01883 0.01567 -0.96027 D10 3.11323 0.00007 0.00087 0.00774 0.00866 3.12189 D11 -2.13351 0.00122 0.00733 0.01644 0.02370 -2.10982 D12 2.14278 -0.00145 -0.00468 -0.00014 -0.00468 2.13810 D13 0.00339 0.00009 0.00176 0.00864 0.01032 0.01372 D14 0.05100 0.00136 0.00321 0.02130 0.02380 0.07480 D15 -1.95589 -0.00131 -0.00880 0.00472 -0.00457 -1.96047 D16 2.18790 0.00023 -0.00236 0.01350 0.01043 2.19833 D17 1.96754 0.00119 0.01061 0.00956 0.02076 1.98829 D18 -0.03935 -0.00148 -0.00140 -0.00701 -0.00762 -0.04697 D19 -2.17874 0.00006 0.00505 0.00177 0.00738 -2.17136 D20 -0.06764 0.00035 0.00254 0.01532 0.01775 -0.04989 D21 3.07701 0.00044 0.00150 0.01194 0.01333 3.09034 D22 2.05901 0.00264 -0.00846 0.02331 0.01528 2.07430 D23 -1.07952 0.00273 -0.00950 0.01992 0.01087 -1.06866 D24 -2.19073 -0.00261 0.01242 0.00600 0.01808 -2.17265 D25 0.95392 -0.00253 0.01138 0.00261 0.01366 0.96758 D26 -3.13996 0.00014 -0.00055 -0.00104 -0.00159 -3.14155 D27 -0.00421 0.00036 0.00145 0.00532 0.00676 0.00255 D28 -0.00154 0.00004 0.00053 0.00246 0.00299 0.00146 D29 3.13422 0.00026 0.00252 0.00882 0.01135 -3.13762 Item Value Threshold Converged? Maximum Force 0.098856 0.000450 NO RMS Force 0.017714 0.000300 NO Maximum Displacement 0.597101 0.001800 NO RMS Displacement 0.171852 0.001200 NO Predicted change in Energy=-2.368599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380798 0.169099 -0.301514 2 6 0 -5.402628 0.597624 -1.006160 3 1 0 -3.931556 -0.782975 -0.537190 4 1 0 -5.815608 0.022553 -1.823132 5 1 0 -5.883718 1.530668 -0.819861 6 6 0 -3.637421 0.813942 0.892137 7 1 0 -2.602518 0.769916 0.522397 8 1 0 -3.719962 0.002731 1.630473 9 6 0 -3.643628 2.123974 1.789430 10 1 0 -2.654637 2.565479 1.668094 11 1 0 -3.775756 1.773024 2.812116 12 6 0 -4.630269 3.281652 1.621273 13 6 0 -5.626087 3.698988 0.871021 14 1 0 -4.393291 3.985094 2.422642 15 1 0 -6.111045 4.639884 1.075725 16 1 0 -6.021134 3.160973 0.033344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313124 0.000000 3 H 1.078798 2.071241 0.000000 4 H 2.096539 1.081066 2.419127 0.000000 5 H 2.093161 1.066173 3.040359 1.812623 0.000000 6 C 1.547009 2.601207 2.163246 3.569801 2.913844 7 H 2.049900 3.194806 2.302289 4.047716 3.625834 8 H 2.048648 3.183880 2.315355 4.039741 3.608403 9 C 2.955842 3.638564 3.734490 4.709997 3.489759 10 H 3.549876 4.309934 4.207842 5.352276 4.205677 11 H 3.554341 4.313642 4.216070 5.358233 4.206364 12 C 3.667060 3.834572 4.654927 4.887809 3.255183 13 C 3.922461 3.632107 4.994245 4.561859 2.761715 14 H 4.688604 4.924469 5.631011 5.979241 4.331214 15 H 4.987832 4.601735 6.062926 5.459890 3.648582 16 H 3.428431 2.834409 4.499619 3.652181 1.845193 6 7 8 9 10 6 C 0.000000 7 H 1.099850 0.000000 8 H 1.100007 1.750738 0.000000 9 C 1.587878 2.126677 2.128559 0.000000 10 H 2.153103 2.130583 2.775609 1.089841 0.000000 11 H 2.150649 2.761435 2.129161 1.089270 1.787086 12 C 2.758075 3.410003 3.402949 1.530344 2.101955 13 C 3.504102 4.224094 4.227576 2.693379 3.278671 14 H 3.601387 4.141880 4.115837 2.103977 2.368030 15 H 4.559644 5.252865 5.246733 3.595459 4.074410 16 H 3.453718 4.200388 4.221457 3.132370 3.789501 11 12 13 14 15 11 H 0.000000 12 C 2.103391 0.000000 13 C 3.301653 1.314801 0.000000 14 H 2.329441 1.092329 2.002292 0.000000 15 H 4.085036 2.082094 1.078134 2.278951 0.000000 16 H 3.832714 2.114377 1.071086 3.006293 1.811580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877357 -0.076359 0.003675 2 6 0 1.836419 1.236035 -0.011881 3 1 0 2.830931 -0.580514 0.021839 4 1 0 2.735359 1.836534 -0.008517 5 1 0 0.923522 1.786585 -0.027332 6 6 0 0.736409 -1.121094 0.002229 7 1 0 1.024222 -1.723387 0.876344 8 1 0 1.025293 -1.719510 -0.874390 9 6 0 -0.848404 -1.219701 0.003230 10 1 0 -1.105495 -1.777771 0.903349 11 1 0 -1.102366 -1.798950 -0.883609 12 6 0 -1.789123 -0.012718 -0.010684 13 6 0 -1.794997 1.301832 0.014351 14 1 0 -2.797470 -0.429845 -0.059918 15 1 0 -2.724519 1.847430 -0.011799 16 1 0 -0.915437 1.911463 0.058512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9779485 2.3460729 1.6270943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2210103980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.637733433 A.U. after 13 cycles Convg = 0.1960D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011066926 0.026022674 0.005991438 2 6 -0.003892268 -0.003358219 -0.006293134 3 1 -0.000804466 0.002057510 0.001016930 4 1 0.003459003 0.000911905 0.004160569 5 1 0.000373265 -0.000304517 0.000676227 6 6 0.026774153 -0.032945180 0.003919632 7 1 -0.004696463 -0.003755142 0.007869637 8 1 0.007512081 0.004836035 -0.004149159 9 6 -0.031368107 0.000802402 -0.032555857 10 1 -0.004358745 -0.001974897 0.006778673 11 1 0.005355550 0.005216138 -0.003423978 12 6 0.010788944 0.021323512 0.029987435 13 6 -0.002086497 -0.013552271 -0.012616499 14 1 -0.000867730 -0.002964272 -0.003964475 15 1 0.003330663 -0.003102525 0.000992512 16 1 0.001547543 0.000786846 0.001610047 ------------------------------------------------------------------- Cartesian Forces: Max 0.032945180 RMS 0.012077934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046994630 RMS 0.008595807 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.03D-02 DEPred=-2.37D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6779D-01 Trust test= 1.28D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01425 0.01481 Eigenvalues --- 0.01550 0.02955 0.03069 0.03069 0.03069 Eigenvalues --- 0.03072 0.04919 0.05302 0.10990 0.13343 Eigenvalues --- 0.13817 0.15025 0.15886 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16096 0.20927 0.22082 Eigenvalues --- 0.22405 0.28378 0.28478 0.29702 0.31673 Eigenvalues --- 0.31855 0.31855 0.32635 0.33193 0.33824 Eigenvalues --- 0.33875 0.33875 0.33875 0.35773 0.60206 Eigenvalues --- 0.60530 0.85784 RFO step: Lambda=-7.96106234D-03 EMin= 2.36817990D-03 Quartic linear search produced a step of 0.59587. Iteration 1 RMS(Cart)= 0.18119219 RMS(Int)= 0.01224147 Iteration 2 RMS(Cart)= 0.01596100 RMS(Int)= 0.00080844 Iteration 3 RMS(Cart)= 0.00016428 RMS(Int)= 0.00080230 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00080230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48144 -0.00007 -0.00727 0.00910 0.00183 2.48328 R2 2.03863 -0.00237 -0.01343 0.01526 0.00183 2.04046 R3 2.92342 -0.00911 -0.00508 -0.03230 -0.03738 2.88604 R4 2.04292 -0.00495 -0.01275 0.00262 -0.01013 2.03279 R5 2.01478 -0.00032 -0.01194 0.01234 0.00040 2.01518 R6 2.07842 -0.00691 -0.01310 -0.00701 -0.02010 2.05831 R7 2.07871 -0.00692 -0.01295 -0.00735 -0.02030 2.05842 R8 3.00065 -0.00199 0.02019 -0.04441 -0.02422 2.97643 R9 2.05950 -0.00551 -0.01966 0.01298 -0.00668 2.05282 R10 2.05842 -0.00554 -0.02011 0.01379 -0.00633 2.05209 R11 2.89193 -0.00807 -0.01670 -0.00166 -0.01835 2.87358 R12 2.48461 -0.00144 -0.00742 0.00751 0.00009 2.48470 R13 2.06420 -0.00501 -0.00450 -0.01430 -0.01881 2.04539 R14 2.03738 -0.00402 -0.01446 0.01008 -0.00437 2.03301 R15 2.02406 -0.00223 -0.01034 0.00193 -0.00841 2.01565 A1 2.08843 -0.00337 -0.00324 -0.02456 -0.02788 2.06055 A2 2.28095 0.00774 0.02038 0.01832 0.03862 2.31957 A3 1.91381 -0.00436 -0.01713 0.00627 -0.01093 1.90288 A4 2.12845 -0.00276 -0.00268 -0.01861 -0.02135 2.10710 A5 2.14475 0.00068 -0.00433 0.01860 0.01421 2.15896 A6 2.00998 0.00208 0.00701 0.00005 0.00699 2.01697 A7 1.74780 0.01682 0.03370 0.03178 0.06527 1.81307 A8 1.74614 0.01685 0.03461 0.02638 0.05997 1.80611 A9 2.46232 -0.04699 -0.10842 -0.04365 -0.15104 2.31129 A10 1.84079 -0.00735 -0.02009 0.02419 0.00016 1.84095 A11 1.79945 0.01262 0.03369 -0.00788 0.02712 1.82657 A12 1.80167 0.01253 0.03353 -0.01171 0.02242 1.82410 A13 1.84187 0.00073 -0.00066 0.00196 0.00024 1.84211 A14 1.83922 0.00071 0.00177 -0.00545 -0.00459 1.83462 A15 2.17067 0.00570 0.01808 0.03494 0.05187 2.22254 A16 1.92317 -0.00315 0.01457 -0.10693 -0.09262 1.83055 A17 1.84042 -0.00243 -0.01472 0.02413 0.00845 1.84887 A18 1.84283 -0.00248 -0.01703 0.02757 0.00977 1.85261 A19 2.48344 -0.02914 -0.06626 -0.03009 -0.09649 2.38695 A20 1.84074 0.01466 0.03542 0.00896 0.04426 1.88500 A21 1.95900 0.01448 0.03084 0.02116 0.05187 2.01088 A22 2.10523 -0.00272 -0.00850 -0.00084 -0.00946 2.09577 A23 2.17266 0.00065 0.00115 0.00158 0.00261 2.17527 A24 2.00530 0.00208 0.00735 -0.00067 0.00656 2.01186 D1 0.00157 -0.00007 0.00180 -0.01506 -0.01317 -0.01160 D2 -3.13856 -0.00040 0.00544 -0.04031 -0.03478 3.10985 D3 -3.14123 0.00017 -0.00087 0.01246 0.01150 -3.12973 D4 0.00182 -0.00016 0.00277 -0.01279 -0.01011 -0.00829 D5 -2.21805 -0.00001 0.00510 -0.09856 -0.09132 -2.30937 D6 2.18244 -0.00056 0.01182 -0.13804 -0.12841 2.05402 D7 -0.01859 -0.00021 0.00764 -0.11007 -0.10257 -0.12116 D8 0.92242 0.00022 0.00262 -0.07319 -0.06830 0.85412 D9 -0.96027 -0.00033 0.00934 -0.11267 -0.10540 -1.06567 D10 3.12189 0.00002 0.00516 -0.08470 -0.07956 3.04233 D11 -2.10982 -0.00165 0.01412 -0.14303 -0.12883 -2.23865 D12 2.13810 0.00128 -0.00279 -0.02063 -0.02331 2.11479 D13 0.01372 -0.00013 0.00615 -0.08061 -0.07430 -0.06059 D14 0.07480 -0.00175 0.01418 -0.14423 -0.13010 -0.05530 D15 -1.96047 0.00117 -0.00273 -0.02184 -0.02458 -1.98504 D16 2.19833 -0.00024 0.00621 -0.08182 -0.07557 2.12276 D17 1.98829 -0.00134 0.01237 -0.12462 -0.11240 1.87589 D18 -0.04697 0.00158 -0.00454 -0.00223 -0.00688 -0.05385 D19 -2.17136 0.00017 0.00440 -0.06221 -0.05788 -2.22923 D20 -0.04989 -0.00029 0.01058 -0.14632 -0.13568 -0.18556 D21 3.09034 0.00006 0.00794 -0.11067 -0.10278 2.98756 D22 2.07430 0.00264 0.00911 -0.09391 -0.08455 1.98974 D23 -1.06866 0.00299 0.00647 -0.05826 -0.05166 -1.12032 D24 -2.17265 -0.00314 0.01077 -0.19160 -0.18096 -2.35361 D25 0.96758 -0.00279 0.00814 -0.15595 -0.14806 0.81952 D26 -3.14155 0.00028 -0.00095 0.02010 0.01924 -3.12231 D27 0.00255 -0.00015 0.00403 -0.01486 -0.01074 -0.00819 D28 0.00146 -0.00008 0.00178 -0.01702 -0.01532 -0.01387 D29 -3.13762 -0.00051 0.00676 -0.05198 -0.04531 3.10025 Item Value Threshold Converged? Maximum Force 0.046995 0.000450 NO RMS Force 0.008596 0.000300 NO Maximum Displacement 0.595227 0.001800 NO RMS Displacement 0.181718 0.001200 NO Predicted change in Energy=-1.088792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386075 0.272942 -0.280571 2 6 0 -5.503427 0.680162 -0.839622 3 1 0 -3.914695 -0.614680 -0.675314 4 1 0 -5.926832 0.147930 -1.673049 5 1 0 -6.058038 1.527238 -0.504881 6 6 0 -3.562206 0.793126 0.895470 7 1 0 -2.542432 0.809561 0.513146 8 1 0 -3.591744 -0.028892 1.609553 9 6 0 -3.676457 2.090161 1.781733 10 1 0 -2.688353 2.541246 1.766340 11 1 0 -3.802195 1.728594 2.797945 12 6 0 -4.661397 3.236777 1.615943 13 6 0 -5.531087 3.629253 0.711276 14 1 0 -4.570314 3.883456 2.479106 15 1 0 -6.100331 4.529059 0.865222 16 1 0 -5.714475 3.126695 -0.211500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314093 0.000000 3 H 1.079766 2.056133 0.000000 4 H 2.080518 1.075706 2.371865 0.000000 5 H 2.102150 1.066388 3.034927 1.812270 0.000000 6 C 1.527227 2.606078 2.138581 3.550355 2.954502 7 H 2.077731 3.257947 2.307381 4.083059 3.729736 8 H 2.072350 3.186808 2.380769 4.032292 3.602080 9 C 2.838828 3.492480 3.661968 4.557628 3.349241 10 H 3.495327 4.263720 4.174382 5.295763 4.188250 11 H 3.455011 4.150336 4.191315 5.196380 4.004751 12 C 3.529432 3.643500 4.543254 4.686126 3.061214 13 C 3.682341 3.332144 4.748297 4.238069 2.484991 14 H 4.548139 4.705926 5.532940 5.747581 4.082801 15 H 4.729275 4.251681 5.797267 5.066281 3.299985 16 H 3.148543 2.534680 4.177586 3.324795 1.662039 6 7 8 9 10 6 C 0.000000 7 H 1.089212 0.000000 8 H 1.089266 1.733830 0.000000 9 C 1.575061 2.129616 2.127724 0.000000 10 H 2.139616 2.142551 2.728793 1.086308 0.000000 11 H 2.133566 2.766212 2.131976 1.085922 1.721992 12 C 2.774659 3.405518 3.436393 1.520632 2.097447 13 C 3.457460 4.113633 4.236742 2.637107 3.221499 14 H 3.615843 4.174462 4.125553 2.121606 2.418954 15 H 4.516656 5.159193 5.255660 3.558564 4.050310 16 H 3.362021 3.994506 4.216628 3.033298 3.662242 11 12 13 14 15 11 H 0.000000 12 C 2.099993 0.000000 13 C 3.309948 1.314846 0.000000 14 H 2.309782 1.082376 2.028035 0.000000 15 H 4.106026 2.074634 1.075820 2.315681 0.000000 16 H 3.829916 2.112023 1.066635 3.020124 1.809651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780632 -0.032950 0.056665 2 6 0 1.663932 1.263729 -0.121790 3 1 0 2.767531 -0.434907 0.230895 4 1 0 2.527698 1.903732 -0.083737 5 1 0 0.738388 1.751690 -0.327814 6 6 0 0.770731 -1.178574 0.048469 7 1 0 1.007317 -1.741934 0.950153 8 1 0 1.102127 -1.803336 -0.779993 9 6 0 -0.801616 -1.208444 -0.038996 10 1 0 -1.127766 -1.826489 0.792696 11 1 0 -1.024829 -1.793924 -0.925909 12 6 0 -1.746503 -0.017407 -0.069669 13 6 0 -1.659012 1.279984 0.125119 14 1 0 -2.740656 -0.384674 -0.289476 15 1 0 -2.536856 1.897146 0.048374 16 1 0 -0.761938 1.794670 0.386013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8659370 2.6102414 1.7450391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5976039221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.650053430 A.U. after 13 cycles Convg = 0.3043D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403513 0.008746943 0.003335874 2 6 -0.003911609 -0.002359347 -0.000754845 3 1 -0.001073376 0.001471363 -0.000947483 4 1 0.001342665 -0.000568882 0.000997125 5 1 0.000313658 -0.006380297 0.000207839 6 6 0.007943221 -0.007946468 -0.001702169 7 1 -0.001206888 -0.003143520 0.001205090 8 1 0.003543215 -0.000423028 -0.001730934 9 6 -0.009638467 -0.001744804 -0.009236261 10 1 -0.000775225 0.001973956 0.000355739 11 1 -0.002059430 0.003204607 0.000275444 12 6 0.002134168 0.005306869 0.011713461 13 6 0.001738323 -0.000473057 -0.005936690 14 1 -0.001428162 -0.000770997 -0.000636941 15 1 0.001498584 -0.000899502 0.000946586 16 1 0.002982835 0.004006168 0.001908166 ------------------------------------------------------------------- Cartesian Forces: Max 0.011713461 RMS 0.003982624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023345622 RMS 0.004904274 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-1.09D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 5.31D-01 DXNew= 8.4853D-01 1.5919D+00 Trust test= 1.13D+00 RLast= 5.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00237 0.00239 0.01396 0.01456 Eigenvalues --- 0.02145 0.02535 0.02949 0.03069 0.03069 Eigenvalues --- 0.03071 0.05022 0.05495 0.11646 0.12594 Eigenvalues --- 0.14008 0.14425 0.15823 0.15999 0.16000 Eigenvalues --- 0.16008 0.16059 0.16093 0.21801 0.22059 Eigenvalues --- 0.26788 0.28339 0.28477 0.29792 0.31806 Eigenvalues --- 0.31855 0.31871 0.32998 0.33683 0.33853 Eigenvalues --- 0.33875 0.33875 0.33909 0.41790 0.60465 Eigenvalues --- 0.61184 1.24313 RFO step: Lambda=-5.18665688D-02 EMin= 7.22244938D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.32120379 RMS(Int)= 0.11027162 Iteration 2 RMS(Cart)= 0.23702691 RMS(Int)= 0.02946681 Iteration 3 RMS(Cart)= 0.05059709 RMS(Int)= 0.00374613 Iteration 4 RMS(Cart)= 0.00148605 RMS(Int)= 0.00362758 Iteration 5 RMS(Cart)= 0.00000269 RMS(Int)= 0.00362758 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00362758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48328 -0.00116 0.00366 0.00207 0.00573 2.48901 R2 2.04046 -0.00133 0.00366 0.00289 0.00654 2.04701 R3 2.88604 0.00006 -0.07476 -0.00358 -0.07834 2.80770 R4 2.03279 -0.00102 -0.02025 0.00421 -0.01604 2.01675 R5 2.01518 -0.00517 0.00081 -0.00060 0.00021 2.01539 R6 2.05831 -0.00160 -0.04021 0.00309 -0.03712 2.02119 R7 2.05842 -0.00091 -0.04059 0.00561 -0.03498 2.02343 R8 2.97643 0.00879 -0.04844 0.01153 -0.03692 2.93952 R9 2.05282 0.00011 -0.01335 0.01202 -0.00133 2.05150 R10 2.05209 -0.00057 -0.01265 0.00966 -0.00299 2.04911 R11 2.87358 0.00005 -0.03671 0.00133 -0.03538 2.83820 R12 2.48470 -0.00121 0.00017 0.00124 0.00141 2.48611 R13 2.04539 -0.00109 -0.03762 0.00080 -0.03682 2.00858 R14 2.03301 -0.00141 -0.00875 0.00342 -0.00533 2.02768 R15 2.01565 -0.00405 -0.01682 0.00165 -0.01517 2.00048 A1 2.06055 -0.00782 -0.05575 -0.01769 -0.07457 1.98599 A2 2.31957 0.01283 0.07724 0.00905 0.08505 2.40462 A3 1.90288 -0.00504 -0.02186 0.00775 -0.01545 1.88743 A4 2.10710 -0.00237 -0.04271 -0.00950 -0.05371 2.05339 A5 2.15896 0.00181 0.02841 0.00653 0.03345 2.19241 A6 2.01697 0.00051 0.01397 0.00204 0.01451 2.03147 A7 1.81307 0.00066 0.13054 0.00921 0.13744 1.95051 A8 1.80611 -0.00483 0.11995 -0.03926 0.07030 1.87641 A9 2.31129 0.00460 -0.30208 0.02952 -0.27005 2.04123 A10 1.84095 -0.00167 0.00032 -0.00322 -0.01440 1.82655 A11 1.82657 -0.00205 0.05423 -0.00894 0.05407 1.88064 A12 1.82410 0.00206 0.04485 0.00715 0.05107 1.87517 A13 1.84211 -0.00279 0.00048 0.01400 0.00974 1.85185 A14 1.83462 -0.00642 -0.00919 0.00173 -0.01522 1.81940 A15 2.22254 0.02335 0.10374 0.02095 0.11607 2.33861 A16 1.83055 0.00238 -0.18524 -0.01174 -0.19753 1.63302 A17 1.84887 -0.01228 0.01691 -0.03914 -0.02731 1.82157 A18 1.85261 -0.00668 0.01955 0.00848 0.02146 1.87406 A19 2.38695 -0.00029 -0.19297 0.00120 -0.19430 2.19265 A20 1.88500 0.00099 0.08851 -0.00026 0.08585 1.97085 A21 2.01088 -0.00075 0.10375 -0.00220 0.09880 2.10968 A22 2.09577 -0.00208 -0.01892 0.00038 -0.02056 2.07521 A23 2.17527 0.00127 0.00521 -0.00781 -0.00461 2.17065 A24 2.01186 0.00075 0.01312 0.00624 0.01732 2.02918 D1 -0.01160 -0.00093 -0.02635 -0.02466 -0.05000 -0.06160 D2 3.10985 -0.00427 -0.06955 -0.08275 -0.15115 2.95870 D3 -3.12973 0.00138 0.02299 0.03085 0.05269 -3.07705 D4 -0.00829 -0.00196 -0.02021 -0.02724 -0.04846 -0.05675 D5 -2.30937 -0.00636 -0.18264 -0.18004 -0.35435 -2.66372 D6 2.05402 -0.00308 -0.25682 -0.16597 -0.42947 1.62455 D7 -0.12116 -0.00452 -0.20514 -0.15480 -0.36375 -0.48491 D8 0.85412 -0.00415 -0.13661 -0.12796 -0.25480 0.59932 D9 -1.06567 -0.00087 -0.21079 -0.11389 -0.32993 -1.39560 D10 3.04233 -0.00231 -0.15911 -0.10272 -0.26420 2.77813 D11 -2.23865 -0.00455 -0.25766 -0.13856 -0.39628 -2.63492 D12 2.11479 -0.00353 -0.04661 -0.13172 -0.17785 1.93695 D13 -0.06059 -0.00618 -0.14861 -0.16446 -0.31200 -0.37259 D14 -0.05530 -0.00170 -0.26020 -0.10649 -0.36606 -0.42136 D15 -1.98504 -0.00068 -0.04915 -0.09965 -0.14763 -2.13267 D16 2.12276 -0.00333 -0.15115 -0.13240 -0.28178 1.84098 D17 1.87589 -0.00353 -0.22480 -0.11069 -0.33774 1.53815 D18 -0.05385 -0.00251 -0.01375 -0.10385 -0.11931 -0.17316 D19 -2.22923 -0.00516 -0.11575 -0.13660 -0.25346 -2.48270 D20 -0.18556 -0.00441 -0.27135 -0.16990 -0.43901 -0.62458 D21 2.98756 -0.00225 -0.20557 -0.11430 -0.31917 2.66839 D22 1.98974 -0.00210 -0.16911 -0.17415 -0.34212 1.64762 D23 -1.12032 0.00006 -0.10332 -0.11855 -0.22228 -1.34259 D24 -2.35361 -0.00740 -0.36191 -0.20024 -0.56321 -2.91681 D25 0.81952 -0.00524 -0.29613 -0.14464 -0.44336 0.37616 D26 -3.12231 0.00127 0.03848 0.03206 0.07135 -3.05096 D27 -0.00819 -0.00177 -0.02149 -0.02285 -0.04331 -0.05150 D28 -0.01387 -0.00097 -0.03065 -0.02636 -0.05804 -0.07191 D29 3.10025 -0.00402 -0.09062 -0.08127 -0.17270 2.92755 Item Value Threshold Converged? Maximum Force 0.023346 0.000450 NO RMS Force 0.004904 0.000300 NO Maximum Displacement 2.025536 0.001800 NO RMS Displacement 0.516552 0.001200 NO Predicted change in Energy=-2.726367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.451169 0.424685 -0.241809 2 6 0 -5.755843 0.472845 -0.415968 3 1 0 -3.928885 -0.138461 -1.005662 4 1 0 -6.155245 0.018568 -1.295209 5 1 0 -6.464293 0.834826 0.294305 6 6 0 -3.463748 0.826637 0.793056 7 1 0 -2.504456 1.032219 0.367062 8 1 0 -3.301867 -0.019016 1.429594 9 6 0 -3.846038 2.028796 1.703180 10 1 0 -2.910346 2.497880 1.991242 11 1 0 -4.002392 1.584773 2.680007 12 6 0 -4.810834 3.172177 1.570592 13 6 0 -5.098356 3.806864 0.454664 14 1 0 -5.152548 3.536405 2.508842 15 1 0 -5.741429 4.664771 0.496929 16 1 0 -4.642607 3.608657 -0.480030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317128 0.000000 3 H 1.083229 2.014748 0.000000 4 H 2.044128 1.067218 2.250594 0.000000 5 H 2.123276 1.066499 3.010896 1.813379 0.000000 6 C 1.485770 2.615456 2.093599 3.501141 3.041725 7 H 2.128265 3.390804 2.298665 4.137499 3.965421 8 H 2.076380 3.109666 2.517517 3.945597 3.466824 9 C 2.592747 3.249481 3.470115 4.285300 3.204021 10 H 3.414497 4.241731 4.119363 5.241862 4.275030 11 H 3.175566 3.727739 4.069287 4.784362 3.509266 12 C 3.311022 3.482220 4.286635 4.468278 3.134652 13 C 3.513270 3.507988 4.366442 4.304679 3.274829 14 H 4.211985 4.278303 5.230079 5.277441 3.731404 15 H 4.493199 4.290202 5.349218 4.997020 3.902828 16 H 3.198605 3.328170 3.850530 3.980117 3.407678 6 7 8 9 10 6 C 0.000000 7 H 1.069568 0.000000 8 H 1.070755 1.694088 0.000000 9 C 1.555525 2.139678 2.136470 0.000000 10 H 2.129543 2.225055 2.608352 1.085605 0.000000 11 H 2.103686 2.810489 2.150908 1.084341 1.581369 12 C 2.814384 3.368573 3.532785 1.501909 2.059970 13 C 3.415876 3.799296 4.337652 2.507712 2.976894 14 H 3.624749 4.227358 4.151001 2.151498 2.524660 15 H 4.472895 4.867267 5.362759 3.463512 3.865671 16 H 3.278733 3.453590 4.313265 2.810141 3.215858 11 12 13 14 15 11 H 0.000000 12 C 2.098626 0.000000 13 C 3.330312 1.315595 0.000000 14 H 2.271788 1.062895 2.072615 0.000000 15 H 4.156497 2.060727 1.073001 2.380712 0.000000 16 H 3.806812 2.103298 1.058606 3.032922 1.810313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610447 0.096781 0.240057 2 6 0 1.616132 1.235135 -0.422470 3 1 0 2.450209 -0.020644 0.914147 4 1 0 2.388716 1.935851 -0.196492 5 1 0 0.978187 1.480440 -1.241171 6 6 0 0.830929 -1.168056 0.247412 7 1 0 0.839028 -1.633129 1.210540 8 1 0 1.336482 -1.861788 -0.392641 9 6 0 -0.647972 -1.087612 -0.228023 10 1 0 -1.177720 -1.873273 0.301734 11 1 0 -0.655019 -1.624800 -1.169922 12 6 0 -1.648663 0.026778 -0.339744 13 6 0 -1.764701 1.038926 0.492651 14 1 0 -2.377263 -0.145214 -1.094268 15 1 0 -2.573264 1.731272 0.357687 16 1 0 -1.186394 1.159571 1.371089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9574704 2.6060539 1.9334728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4757417705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.650994006 A.U. after 13 cycles Convg = 0.5073D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011365343 -0.023781302 -0.031601338 2 6 0.005167161 -0.002680641 0.014718331 3 1 -0.002130697 0.004678564 -0.005349354 4 1 -0.004966724 -0.001327464 -0.003141255 5 1 -0.000090703 0.010181361 0.001438401 6 6 -0.025547489 0.028247386 0.004901625 7 1 0.004320775 0.001929745 -0.014282638 8 1 0.000435594 -0.007963845 0.009111992 9 6 0.030479095 -0.008576731 0.057171540 10 1 0.009918019 0.007938858 -0.012113914 11 1 -0.019648961 -0.004747932 0.002050365 12 6 0.006404709 -0.011232546 -0.031654459 13 6 -0.003587952 0.015471523 0.015692740 14 1 -0.009927957 0.000602875 0.006090489 15 1 -0.001262505 0.001709738 -0.003337097 16 1 -0.000927708 -0.010449590 -0.009695426 ------------------------------------------------------------------- Cartesian Forces: Max 0.057171540 RMS 0.015141087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044025817 RMS 0.009965334 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.41D-04 DEPred=-2.73D-02 R= 3.45D-02 Trust test= 3.45D-02 RLast= 1.64D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00518 0.01462 0.01611 Eigenvalues --- 0.01784 0.03069 0.03089 0.03119 0.03351 Eigenvalues --- 0.03762 0.05067 0.05400 0.10237 0.12735 Eigenvalues --- 0.13508 0.14571 0.15495 0.15929 0.16001 Eigenvalues --- 0.16039 0.16049 0.16136 0.21265 0.22144 Eigenvalues --- 0.26081 0.28447 0.28616 0.29952 0.31831 Eigenvalues --- 0.31855 0.32045 0.33188 0.33657 0.33861 Eigenvalues --- 0.33875 0.33876 0.34362 0.40625 0.60489 Eigenvalues --- 0.61093 1.23807 RFO step: Lambda=-9.31764670D-03 EMin= 2.35942652D-03 Quartic linear search produced a step of -0.46927. Iteration 1 RMS(Cart)= 0.10794791 RMS(Int)= 0.00737342 Iteration 2 RMS(Cart)= 0.00911167 RMS(Int)= 0.00087385 Iteration 3 RMS(Cart)= 0.00006610 RMS(Int)= 0.00087215 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00087215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48901 -0.00160 -0.00269 -0.00309 -0.00578 2.48323 R2 2.04701 0.00031 -0.00307 -0.00390 -0.00697 2.04003 R3 2.80770 0.01396 0.03676 0.01835 0.05512 2.86282 R4 2.01675 0.00501 0.00753 -0.00029 0.00724 2.02399 R5 2.01539 0.00447 -0.00010 -0.00067 -0.00077 2.01462 R6 2.02119 0.00993 0.01742 0.00520 0.02262 2.04381 R7 2.02343 0.01177 0.01642 0.00643 0.02285 2.04628 R8 2.93952 0.00417 0.01732 0.00813 0.02545 2.96497 R9 2.05150 0.00876 0.00062 0.00005 0.00067 2.05217 R10 2.04911 0.00662 0.00140 -0.00169 -0.00029 2.04882 R11 2.83820 0.00503 0.01660 0.00312 0.01972 2.85792 R12 2.48611 0.00225 -0.00066 -0.00012 -0.00079 2.48533 R13 2.00858 0.00877 0.01728 0.00625 0.02353 2.03211 R14 2.02768 0.00199 0.00250 -0.00318 -0.00068 2.02700 R15 2.00048 0.01012 0.00712 0.00474 0.01186 2.01233 A1 1.98599 0.01408 0.03499 0.01735 0.05232 2.03831 A2 2.40462 -0.03530 -0.03991 -0.03817 -0.07810 2.32653 A3 1.88743 0.02121 0.00725 0.02273 0.02998 1.91741 A4 2.05339 0.00665 0.02520 0.01600 0.03989 2.09328 A5 2.19241 -0.00587 -0.01570 -0.01151 -0.02852 2.16389 A6 2.03147 -0.00009 -0.00681 0.00266 -0.00546 2.02601 A7 1.95051 -0.00955 -0.06450 -0.01563 -0.07997 1.87054 A8 1.87641 0.00047 -0.03299 0.03161 0.00063 1.87704 A9 2.04123 0.00601 0.12673 -0.02947 0.09673 2.13796 A10 1.82655 0.00308 0.00676 -0.00039 0.00905 1.83561 A11 1.88064 0.00472 -0.02537 0.02427 -0.00248 1.87816 A12 1.87517 -0.00492 -0.02397 -0.00748 -0.03154 1.84362 A13 1.85185 0.01026 -0.00457 -0.00804 -0.01426 1.83758 A14 1.81940 0.01921 0.00714 0.03406 0.04119 1.86059 A15 2.33861 -0.04403 -0.05447 -0.04777 -0.10299 2.23563 A16 1.63302 0.00540 0.09270 0.05381 0.14621 1.77923 A17 1.82157 0.01588 0.01281 0.01236 0.02331 1.84488 A18 1.87406 0.00897 -0.01007 -0.00830 -0.01741 1.85665 A19 2.19265 0.00416 0.09118 -0.00862 0.08238 2.27503 A20 1.97085 0.00038 -0.04029 0.01402 -0.02644 1.94441 A21 2.10968 -0.00413 -0.04637 -0.00086 -0.04742 2.06227 A22 2.07521 0.00678 0.00965 0.00990 0.01775 2.09296 A23 2.17065 -0.00573 0.00216 -0.00021 0.00015 2.17081 A24 2.02918 -0.00009 -0.00813 0.00016 -0.00977 2.01941 D1 -0.06160 0.00134 0.02346 0.01440 0.03775 -0.02385 D2 2.95870 0.00848 0.07093 0.08773 0.15855 3.11725 D3 -3.07705 -0.00119 -0.02472 -0.01158 -0.03619 -3.11324 D4 -0.05675 0.00595 0.02274 0.06175 0.08461 0.02786 D5 -2.66372 0.00068 0.16629 -0.07964 0.08508 -2.57864 D6 1.62455 0.00174 0.20154 -0.08929 0.11397 1.73852 D7 -0.48491 0.00378 0.17070 -0.08441 0.08638 -0.39853 D8 0.59932 -0.00166 0.11957 -0.10466 0.01318 0.61250 D9 -1.39560 -0.00060 0.15483 -0.11431 0.04207 -1.35353 D10 2.77813 0.00144 0.12398 -0.10943 0.01449 2.79261 D11 -2.63492 0.00833 0.18596 -0.10252 0.08276 -2.55217 D12 1.93695 -0.00686 0.08346 -0.16953 -0.08702 1.84992 D13 -0.37259 0.00084 0.14641 -0.14812 -0.00136 -0.37394 D14 -0.42136 0.00411 0.17178 -0.12566 0.04587 -0.37549 D15 -2.13267 -0.01108 0.06928 -0.19267 -0.12391 -2.25659 D16 1.84098 -0.00339 0.13223 -0.17126 -0.03825 1.80273 D17 1.53815 0.00753 0.15849 -0.11824 0.04043 1.57858 D18 -0.17316 -0.00766 0.05599 -0.18525 -0.12935 -0.30252 D19 -2.48270 0.00004 0.11894 -0.16384 -0.04369 -2.52638 D20 -0.62458 0.00308 0.20602 -0.07616 0.13028 -0.49430 D21 2.66839 0.00038 0.14978 -0.11046 0.03959 2.70798 D22 1.64762 -0.00558 0.16055 -0.12735 0.03339 1.68101 D23 -1.34259 -0.00827 0.10431 -0.16165 -0.05730 -1.39990 D24 -2.91681 0.00869 0.26430 -0.06678 0.19713 -2.71969 D25 0.37616 0.00599 0.20806 -0.10108 0.10644 0.48260 D26 -3.05096 -0.00205 -0.03348 -0.02252 -0.05590 -3.10687 D27 -0.05150 0.00633 0.02032 0.06304 0.08346 0.03197 D28 -0.07191 0.00128 0.02724 0.01541 0.04254 -0.02937 D29 2.92755 0.00967 0.08104 0.10097 0.18191 3.10947 Item Value Threshold Converged? Maximum Force 0.044026 0.000450 NO RMS Force 0.009965 0.000300 NO Maximum Displacement 0.434815 0.001800 NO RMS Displacement 0.110618 0.001200 NO Predicted change in Energy=-1.407739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.425381 0.393795 -0.272663 2 6 0 -5.718726 0.538945 -0.454215 3 1 0 -3.891537 -0.181287 -1.014078 4 1 0 -6.188127 0.114468 -1.318289 5 1 0 -6.359238 1.064920 0.216339 6 6 0 -3.475261 0.826701 0.825016 7 1 0 -2.519080 1.024735 0.360013 8 1 0 -3.306468 -0.028902 1.466895 9 6 0 -3.790868 2.023187 1.789667 10 1 0 -2.829197 2.480408 2.002853 11 1 0 -4.049916 1.588181 2.748377 12 6 0 -4.750141 3.171394 1.569188 13 6 0 -5.154242 3.741394 0.454965 14 1 0 -5.088475 3.584879 2.502424 15 1 0 -5.824834 4.577637 0.494493 16 1 0 -4.858566 3.432172 -0.520190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314067 0.000000 3 H 1.079539 2.042254 0.000000 4 H 2.068485 1.071047 2.335453 0.000000 5 H 2.104599 1.066090 3.025972 1.813208 0.000000 6 C 1.514937 2.598532 2.138128 3.529968 2.957120 7 H 2.105314 3.337168 2.286100 4.136083 3.843055 8 H 2.111091 3.135619 2.553577 4.010208 3.475593 9 C 2.703836 3.309776 3.568029 4.364568 3.160721 10 H 3.475591 4.260967 4.161137 5.282998 4.201955 11 H 3.270201 3.760640 4.160789 4.825096 3.466696 12 C 3.348573 3.458627 4.318673 4.444112 2.976008 13 C 3.502442 3.376526 4.374922 4.167486 2.944905 14 H 4.280633 4.291462 5.289845 5.277389 3.631971 15 H 4.477894 4.149980 5.353577 4.830946 3.564005 16 H 3.079067 3.019104 3.773083 3.662220 2.897994 6 7 8 9 10 6 C 0.000000 7 H 1.081539 0.000000 8 H 1.082847 1.719104 0.000000 9 C 1.568993 2.158301 2.133048 0.000000 10 H 2.130597 2.216772 2.609918 1.085961 0.000000 11 H 2.146951 2.892268 2.193141 1.084187 1.685832 12 C 2.770685 3.323835 3.512342 1.512347 2.086996 13 C 3.383984 3.785939 4.318959 2.567578 3.064618 14 H 3.608837 4.212607 4.160202 2.151903 2.563936 15 H 4.438385 4.854813 5.339283 3.512792 3.955675 16 H 3.242158 3.470404 4.282119 2.908721 3.374898 11 12 13 14 15 11 H 0.000000 12 C 2.094603 0.000000 13 C 3.334007 1.315178 0.000000 14 H 2.264046 1.075346 2.054486 0.000000 15 H 4.143329 2.070618 1.072641 2.357876 0.000000 16 H 3.838977 2.108379 1.064880 3.035189 1.809792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658683 0.075479 0.215581 2 6 0 1.582652 1.218285 -0.428611 3 1 0 2.516115 -0.065854 0.856081 4 1 0 2.338993 1.963225 -0.286638 5 1 0 0.798572 1.469532 -1.105842 6 6 0 0.800456 -1.172898 0.221605 7 1 0 0.852040 -1.591092 1.217688 8 1 0 1.281452 -1.902814 -0.417474 9 6 0 -0.707750 -1.161042 -0.210729 10 1 0 -1.191411 -1.903425 0.417166 11 1 0 -0.753713 -1.629131 -1.187582 12 6 0 -1.655850 0.016311 -0.256972 13 6 0 -1.675062 1.122563 0.454034 14 1 0 -2.450557 -0.147220 -0.962712 15 1 0 -2.454570 1.843350 0.301090 16 1 0 -0.955695 1.371245 1.198774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8344129 2.6844675 1.9219068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9029237249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.667688077 A.U. after 13 cycles Convg = 0.2752D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008409297 -0.005981405 -0.006028959 2 6 0.000194305 0.001506911 0.005354566 3 1 -0.001665997 0.000305468 -0.001523404 4 1 -0.001318315 -0.001379896 -0.001375240 5 1 -0.000569776 0.003664985 0.003321428 6 6 -0.008747354 0.013031288 -0.002472192 7 1 0.000511824 0.001089703 -0.003631641 8 1 0.000352498 -0.003147744 0.000492968 9 6 0.008166454 -0.005438542 0.015753010 10 1 0.003067146 0.002207834 -0.001353773 11 1 -0.006036114 -0.001509688 -0.000080784 12 6 -0.001921770 -0.004438088 -0.007715282 13 6 -0.000458971 0.002683125 0.002680190 14 1 -0.001836395 0.000782189 0.000462550 15 1 -0.000141164 0.001905110 -0.000388211 16 1 0.001994331 -0.005281249 -0.003495228 ------------------------------------------------------------------- Cartesian Forces: Max 0.015753010 RMS 0.004644762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027837213 RMS 0.005656303 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.67D-02 DEPred=-1.41D-02 R= 1.19D+00 SS= 1.41D+00 RLast= 5.63D-01 DXNew= 7.1352D-01 1.6876D+00 Trust test= 1.19D+00 RLast= 5.63D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00236 0.00523 0.01447 0.01648 Eigenvalues --- 0.02396 0.02939 0.03055 0.03069 0.03069 Eigenvalues --- 0.04120 0.04872 0.05315 0.10972 0.11716 Eigenvalues --- 0.13995 0.14617 0.15360 0.15886 0.15996 Eigenvalues --- 0.16001 0.16081 0.16121 0.20766 0.21888 Eigenvalues --- 0.23482 0.28351 0.28577 0.29689 0.31824 Eigenvalues --- 0.31849 0.31869 0.32904 0.33650 0.33816 Eigenvalues --- 0.33870 0.33875 0.33940 0.38663 0.60491 Eigenvalues --- 0.61103 1.19426 RFO step: Lambda=-8.23198021D-03 EMin= 2.28874479D-03 Quartic linear search produced a step of 0.30855. Iteration 1 RMS(Cart)= 0.16691531 RMS(Int)= 0.01394948 Iteration 2 RMS(Cart)= 0.02850016 RMS(Int)= 0.00075292 Iteration 3 RMS(Cart)= 0.00036920 RMS(Int)= 0.00072849 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00072849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48323 0.00108 -0.00178 -0.00101 -0.00279 2.48043 R2 2.04003 0.00006 -0.00215 -0.00462 -0.00677 2.03327 R3 2.86282 -0.00245 0.01701 -0.00901 0.00800 2.87081 R4 2.02399 0.00223 0.00223 0.00115 0.00338 2.02737 R5 2.01462 0.00424 -0.00024 0.00144 0.00120 2.01582 R6 2.04381 0.00221 0.00698 -0.00058 0.00640 2.05022 R7 2.04628 0.00283 0.00705 -0.00014 0.00691 2.05320 R8 2.96497 -0.00390 0.00785 -0.00746 0.00039 2.96536 R9 2.05217 0.00338 0.00021 -0.00098 -0.00077 2.05140 R10 2.04882 0.00198 -0.00009 -0.00452 -0.00461 2.04420 R11 2.85792 -0.00057 0.00609 -0.00079 0.00530 2.86322 R12 2.48533 0.00029 -0.00024 -0.00222 -0.00246 2.48286 R13 2.03211 0.00128 0.00726 -0.00116 0.00610 2.03821 R14 2.02700 0.00156 -0.00021 -0.00011 -0.00032 2.02667 R15 2.01233 0.00529 0.00366 0.00356 0.00721 2.01955 A1 2.03831 0.00711 0.01614 0.01366 0.02964 2.06795 A2 2.32653 -0.01860 -0.02410 -0.04352 -0.06779 2.25874 A3 1.91741 0.01146 0.00925 0.02880 0.03787 1.95528 A4 2.09328 0.00185 0.01231 0.00790 0.01945 2.11274 A5 2.16389 -0.00319 -0.00880 -0.01576 -0.02531 2.13857 A6 2.02601 0.00134 -0.00168 0.00786 0.00543 2.03144 A7 1.87054 0.00295 -0.02467 0.02099 -0.00350 1.86704 A8 1.87704 0.00103 0.00019 -0.00668 -0.00691 1.87013 A9 2.13796 -0.01079 0.02984 -0.04943 -0.01963 2.11833 A10 1.83561 -0.00070 0.00279 0.01047 0.01300 1.84861 A11 1.87816 0.00422 -0.00077 0.02312 0.02283 1.90099 A12 1.84362 0.00438 -0.00973 0.00883 -0.00151 1.84211 A13 1.83758 0.00799 -0.00440 0.00299 -0.00415 1.83344 A14 1.86059 0.00905 0.01271 0.02268 0.03428 1.89488 A15 2.23563 -0.02784 -0.03178 -0.05507 -0.08897 2.14666 A16 1.77923 -0.00054 0.04511 0.01815 0.06244 1.84166 A17 1.84488 0.00758 0.00719 0.00667 0.01052 1.85540 A18 1.85665 0.00854 -0.00537 0.01916 0.01354 1.87020 A19 2.27503 -0.00939 0.02542 -0.03536 -0.01035 2.26468 A20 1.94441 0.00595 -0.00816 0.02815 0.01960 1.96400 A21 2.06227 0.00342 -0.01463 0.00580 -0.00924 2.05302 A22 2.09296 0.00303 0.00548 0.00703 0.01154 2.10450 A23 2.17081 -0.00508 0.00005 -0.01560 -0.01652 2.15429 A24 2.01941 0.00205 -0.00301 0.00855 0.00457 2.02399 D1 -0.02385 0.00054 0.01165 0.00484 0.01659 -0.00726 D2 3.11725 0.00104 0.04892 0.00085 0.04985 -3.11608 D3 -3.11324 0.00067 -0.01117 0.03328 0.02203 -3.09120 D4 0.02786 0.00118 0.02611 0.02930 0.05530 0.08316 D5 -2.57864 0.00036 0.02625 -0.05349 -0.02701 -2.60565 D6 1.73852 -0.00071 0.03516 -0.07229 -0.03706 1.70146 D7 -0.39853 0.00050 0.02665 -0.03991 -0.01374 -0.41227 D8 0.61250 0.00051 0.00407 -0.02632 -0.02190 0.59060 D9 -1.35353 -0.00056 0.01298 -0.04513 -0.03194 -1.38547 D10 2.79261 0.00066 0.00447 -0.01274 -0.00863 2.78398 D11 -2.55217 0.00105 0.02553 -0.19215 -0.16717 -2.71934 D12 1.84992 -0.00501 -0.02685 -0.22220 -0.24948 1.60044 D13 -0.37394 -0.00253 -0.00042 -0.22676 -0.22633 -0.60027 D14 -0.37549 0.00058 0.01415 -0.17970 -0.16605 -0.54154 D15 -2.25659 -0.00548 -0.03823 -0.20975 -0.24835 -2.50494 D16 1.80273 -0.00300 -0.01180 -0.21431 -0.22520 1.57753 D17 1.57858 0.00360 0.01247 -0.15387 -0.14188 1.43670 D18 -0.30252 -0.00246 -0.03991 -0.18392 -0.22418 -0.52670 D19 -2.52638 0.00001 -0.01348 -0.18848 -0.20103 -2.72742 D20 -0.49430 0.00061 0.04020 -0.02659 0.01403 -0.48027 D21 2.70798 0.00076 0.01222 0.00164 0.01405 2.72204 D22 1.68101 -0.00292 0.01030 -0.06294 -0.05242 1.62858 D23 -1.39990 -0.00278 -0.01768 -0.03472 -0.05240 -1.45229 D24 -2.71969 0.00283 0.06082 -0.03260 0.02791 -2.69178 D25 0.48260 0.00297 0.03284 -0.00438 0.02794 0.51053 D26 -3.10687 0.00100 -0.01725 0.04635 0.02926 -3.07761 D27 0.03197 0.00162 0.02575 0.03807 0.06396 0.09592 D28 -0.02937 0.00088 0.01313 0.01705 0.03005 0.00068 D29 3.10947 0.00150 0.05613 0.00877 0.06474 -3.10898 Item Value Threshold Converged? Maximum Force 0.027837 0.000450 NO RMS Force 0.005656 0.000300 NO Maximum Displacement 0.507999 0.001800 NO RMS Displacement 0.179179 0.001200 NO Predicted change in Energy=-6.688149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.431565 0.442661 -0.299550 2 6 0 -5.743595 0.480894 -0.300995 3 1 0 -3.930431 -0.008996 -1.137737 4 1 0 -6.308023 0.078511 -1.119829 5 1 0 -6.305170 0.933110 0.485161 6 6 0 -3.454541 0.895681 0.771930 7 1 0 -2.553770 1.220905 0.262118 8 1 0 -3.172781 0.014569 1.341796 9 6 0 -3.854081 1.975837 1.837773 10 1 0 -2.914727 2.412657 2.162158 11 1 0 -4.253846 1.470819 2.706865 12 6 0 -4.778949 3.135882 1.530202 13 6 0 -5.007839 3.748775 0.390800 14 1 0 -5.266059 3.521095 2.412050 15 1 0 -5.657261 4.601321 0.350716 16 1 0 -4.597420 3.428904 -0.542663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312589 0.000000 3 H 1.075958 2.056136 0.000000 4 H 2.080038 1.072837 2.379269 0.000000 5 H 2.089667 1.066726 3.026672 1.818334 0.000000 6 C 1.519168 2.561832 2.166042 3.519783 2.865261 7 H 2.108850 3.322604 2.316775 4.160439 3.769029 8 H 2.112301 3.086310 2.592811 3.986656 3.374819 9 C 2.693003 3.221715 3.577576 4.285917 2.987420 10 H 3.498812 4.219161 4.217269 5.266320 4.061586 11 H 3.182330 3.499503 4.132240 4.560893 3.071323 12 C 3.274464 3.366421 4.210480 4.325303 2.876399 13 C 3.426233 3.420375 4.197390 4.176520 3.101604 14 H 4.186397 4.102618 5.181355 5.040957 3.389738 15 H 4.384021 4.172541 5.143195 4.800188 3.727417 16 H 3.000710 3.172205 3.552203 3.805839 3.194029 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086506 1.733241 0.000000 9 C 1.569201 2.177939 2.134651 0.000000 10 H 2.127287 2.271720 2.547628 1.085552 0.000000 11 H 2.171093 2.988228 2.269973 1.081747 1.725400 12 C 2.710634 3.197905 3.515376 1.515152 2.097080 13 C 3.270801 3.525499 4.268035 2.562850 3.050252 14 H 3.586697 4.155670 4.221727 2.170553 2.611483 15 H 4.331416 4.589849 5.309725 3.515105 3.948806 16 H 3.074336 3.114392 4.151923 2.886249 3.343691 11 12 13 14 15 11 H 0.000000 12 C 2.105399 0.000000 13 C 3.334928 1.313874 0.000000 14 H 2.305455 1.078574 2.050358 0.000000 15 H 4.161857 2.076086 1.072469 2.359879 0.000000 16 H 3.809406 2.101329 1.068698 3.030826 1.815475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618645 0.107385 0.294429 2 6 0 1.585849 1.131667 -0.525729 3 1 0 2.386296 0.077575 1.047762 4 1 0 2.301589 1.926940 -0.446761 5 1 0 0.840108 1.238137 -1.281003 6 6 0 0.748244 -1.137487 0.318276 7 1 0 0.672960 -1.451518 1.354029 8 1 0 1.298641 -1.923077 -0.192024 9 6 0 -0.684825 -1.144639 -0.320983 10 1 0 -1.219453 -1.936364 0.194542 11 1 0 -0.602047 -1.472706 -1.348454 12 6 0 -1.599272 0.063396 -0.309880 13 6 0 -1.662739 1.061401 0.542308 14 1 0 -2.325708 0.039148 -1.106764 15 1 0 -2.414742 1.819176 0.440039 16 1 0 -0.973052 1.192352 1.348098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8761590 2.6968768 2.0366235 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2701892581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.675902382 A.U. after 13 cycles Convg = 0.2817D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004322290 -0.001352863 0.001890598 2 6 -0.000958977 0.001735489 0.000677479 3 1 -0.000513471 -0.001389985 -0.001305757 4 1 -0.000298765 -0.000339856 -0.000502145 5 1 -0.002015305 0.001087541 0.003515631 6 6 -0.003920127 0.007863043 -0.002178663 7 1 -0.000412390 0.001865674 0.000345976 8 1 0.002193944 -0.000748697 -0.000892374 9 6 0.000479107 -0.004777840 -0.001679224 10 1 0.001221376 0.000112312 0.003459823 11 1 -0.002063764 -0.002369055 0.000394473 12 6 -0.001023010 0.000348930 0.000198695 13 6 -0.000211655 -0.001437631 -0.002003870 14 1 0.001265783 0.000218693 -0.000150258 15 1 -0.000792055 0.000877824 -0.000249005 16 1 0.002727018 -0.001693578 -0.001521379 ------------------------------------------------------------------- Cartesian Forces: Max 0.007863043 RMS 0.002115355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016826322 RMS 0.003842310 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.21D-03 DEPred=-6.69D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 6.66D-01 DXNew= 1.2000D+00 1.9981D+00 Trust test= 1.23D+00 RLast= 6.66D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00236 0.00492 0.01440 0.01664 Eigenvalues --- 0.02874 0.03016 0.03069 0.03072 0.03153 Eigenvalues --- 0.03911 0.05249 0.05277 0.10708 0.10887 Eigenvalues --- 0.13702 0.14277 0.15333 0.15981 0.15996 Eigenvalues --- 0.16069 0.16094 0.16404 0.20909 0.21668 Eigenvalues --- 0.22539 0.28475 0.28689 0.30036 0.31833 Eigenvalues --- 0.31844 0.31894 0.32658 0.33642 0.33829 Eigenvalues --- 0.33875 0.33893 0.33964 0.37591 0.60506 Eigenvalues --- 0.61349 1.02910 RFO step: Lambda=-5.95338193D-03 EMin= 1.64536319D-03 Quartic linear search produced a step of 1.28951. Iteration 1 RMS(Cart)= 0.21479102 RMS(Int)= 0.09228461 Iteration 2 RMS(Cart)= 0.16645268 RMS(Int)= 0.01951503 Iteration 3 RMS(Cart)= 0.04677624 RMS(Int)= 0.00110614 Iteration 4 RMS(Cart)= 0.00083802 RMS(Int)= 0.00103543 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00103543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48043 0.00334 -0.00360 0.00670 0.00310 2.48353 R2 2.03327 0.00136 -0.00873 0.00599 -0.00273 2.03053 R3 2.87081 -0.00328 0.01031 -0.00482 0.00549 2.87630 R4 2.02737 0.00067 0.00436 -0.00309 0.00127 2.02864 R5 2.01582 0.00411 0.00155 0.00658 0.00813 2.02396 R6 2.05022 0.00005 0.00826 -0.00499 0.00327 2.05348 R7 2.05320 0.00071 0.00892 -0.00213 0.00679 2.05999 R8 2.96536 -0.00746 0.00051 -0.02667 -0.02616 2.93920 R9 2.05140 0.00214 -0.00100 0.00369 0.00269 2.05409 R10 2.04420 0.00219 -0.00595 0.00714 0.00119 2.04540 R11 2.86322 -0.00173 0.00684 -0.00628 0.00055 2.86377 R12 2.48286 0.00192 -0.00318 0.00517 0.00199 2.48485 R13 2.03821 -0.00062 0.00787 -0.00548 0.00238 2.04059 R14 2.02667 0.00119 -0.00042 0.00057 0.00015 2.02682 R15 2.01955 0.00288 0.00930 -0.00039 0.00892 2.02846 A1 2.06795 0.00285 0.03822 -0.01052 0.02769 2.09564 A2 2.25874 -0.00827 -0.08742 0.00979 -0.07764 2.18110 A3 1.95528 0.00541 0.04884 0.00152 0.05034 2.00562 A4 2.11274 0.00005 0.02508 -0.00806 0.01675 2.12949 A5 2.13857 -0.00022 -0.03264 0.01503 -0.01788 2.12069 A6 2.03144 0.00019 0.00700 -0.00648 0.00024 2.03168 A7 1.86704 0.00580 -0.00451 0.04200 0.03801 1.90505 A8 1.87013 0.00144 -0.00891 0.01185 0.00178 1.87190 A9 2.11833 -0.01092 -0.02531 -0.04063 -0.06618 2.05215 A10 1.84861 -0.00147 0.01677 -0.00943 0.00693 1.85554 A11 1.90099 0.00152 0.02944 -0.01028 0.01969 1.92068 A12 1.84211 0.00440 -0.00195 0.00843 0.00529 1.84740 A13 1.83344 0.00589 -0.00535 0.01981 0.00991 1.84334 A14 1.89488 0.00362 0.04421 -0.01432 0.02975 1.92463 A15 2.14666 -0.01683 -0.11473 -0.00386 -0.12097 2.02569 A16 1.84166 -0.00210 0.08051 -0.03293 0.04556 1.88723 A17 1.85540 0.00358 0.01357 0.00077 0.00892 1.86432 A18 1.87020 0.00723 0.01746 0.02425 0.04184 1.91204 A19 2.26468 -0.00951 -0.01335 -0.03560 -0.04901 2.21567 A20 1.96400 0.00440 0.02527 0.01011 0.03532 1.99932 A21 2.05302 0.00509 -0.01192 0.02659 0.01461 2.06763 A22 2.10450 0.00149 0.01488 0.00013 0.01466 2.11916 A23 2.15429 -0.00260 -0.02130 0.00222 -0.01942 2.13487 A24 2.02399 0.00112 0.00590 -0.00202 0.00353 2.02751 D1 -0.00726 0.00003 0.02139 -0.00562 0.01578 0.00852 D2 -3.11608 -0.00072 0.06429 -0.02405 0.04023 -3.07585 D3 -3.09120 0.00011 0.02841 -0.02436 0.00406 -3.08714 D4 0.08316 -0.00064 0.07131 -0.04279 0.02852 0.11167 D5 -2.60565 0.00106 -0.03483 0.03806 0.00346 -2.60218 D6 1.70146 -0.00063 -0.04778 0.02375 -0.02384 1.67762 D7 -0.41227 -0.00004 -0.01772 0.03107 0.01292 -0.39935 D8 0.59060 0.00117 -0.02824 0.02064 -0.00737 0.58324 D9 -1.38547 -0.00052 -0.04119 0.00633 -0.03467 -1.42015 D10 2.78398 0.00007 -0.01113 0.01365 0.00209 2.78607 D11 -2.71934 -0.00132 -0.21557 -0.19590 -0.41197 -3.13131 D12 1.60044 -0.00329 -0.32170 -0.16164 -0.48353 1.11691 D13 -0.60027 -0.00288 -0.29185 -0.17925 -0.46967 -1.06994 D14 -0.54154 -0.00066 -0.21412 -0.17960 -0.39460 -0.93614 D15 -2.50494 -0.00262 -0.32025 -0.14533 -0.46617 -2.97111 D16 1.57753 -0.00221 -0.29040 -0.16295 -0.45230 1.12523 D17 1.43670 0.00051 -0.18295 -0.19092 -0.37473 1.06197 D18 -0.52670 -0.00146 -0.28909 -0.15665 -0.44629 -0.97299 D19 -2.72742 -0.00105 -0.25924 -0.17427 -0.43242 3.12335 D20 -0.48027 -0.00003 0.01809 0.03403 0.05143 -0.42884 D21 2.72204 0.00003 0.01812 0.01021 0.02759 2.74963 D22 1.62858 -0.00072 -0.06760 0.05961 -0.00763 1.62095 D23 -1.45229 -0.00065 -0.06756 0.03579 -0.03147 -1.48377 D24 -2.69178 0.00173 0.03599 0.03329 0.06969 -2.62208 D25 0.51053 0.00180 0.03603 0.00947 0.04585 0.55639 D26 -3.07761 -0.00007 0.03773 -0.04986 -0.01208 -3.08969 D27 0.09592 -0.00074 0.08247 -0.06257 0.01994 0.11586 D28 0.00068 -0.00019 0.03875 -0.02564 0.01307 0.01375 D29 -3.10898 -0.00086 0.08349 -0.03834 0.04509 -3.06389 Item Value Threshold Converged? Maximum Force 0.016826 0.000450 NO RMS Force 0.003842 0.000300 NO Maximum Displacement 0.960600 0.001800 NO RMS Displacement 0.343094 0.001200 NO Predicted change in Energy=-9.417510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.495122 0.474242 -0.321832 2 6 0 -5.760830 0.250412 -0.047820 3 1 0 -4.096332 0.204522 -1.282454 4 1 0 -6.424250 -0.207310 -0.756893 5 1 0 -6.196728 0.563548 0.879028 6 6 0 -3.481016 1.055228 0.653229 7 1 0 -2.740199 1.625561 0.099396 8 1 0 -2.948544 0.217288 1.103388 9 6 0 -4.025540 1.899619 1.840509 10 1 0 -3.149008 2.221323 2.397029 11 1 0 -4.630959 1.283254 2.492511 12 6 0 -4.793555 3.152286 1.469639 13 6 0 -4.686999 3.844300 0.356626 14 1 0 -5.468755 3.507407 2.233862 15 1 0 -5.243127 4.748822 0.205232 16 1 0 -4.089093 3.512128 -0.470654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314230 0.000000 3 H 1.074512 2.072916 0.000000 4 H 2.091728 1.073508 2.421781 0.000000 5 H 2.084587 1.071031 3.035221 1.822696 0.000000 6 C 1.522071 2.517290 2.202086 3.499296 2.769084 7 H 2.140730 3.322186 2.401658 4.202961 3.699093 8 H 2.118768 3.038968 2.647606 3.965030 3.274283 9 C 2.632095 3.049082 3.554049 4.115757 2.724627 10 H 3.500931 4.084530 4.301569 5.154870 3.786970 11 H 2.931463 2.965915 3.962303 3.999537 2.360708 12 C 3.235792 3.414554 4.092609 4.347815 3.003212 13 C 3.443023 3.772628 4.035276 4.546812 3.649044 14 H 4.084069 3.987405 5.015683 4.863815 3.321419 15 H 4.371423 4.535167 4.917216 5.184976 4.345098 16 H 3.068511 3.689484 3.405779 4.401035 3.867544 6 7 8 9 10 6 C 0.000000 7 H 1.086655 0.000000 8 H 1.090097 1.742022 0.000000 9 C 1.555357 2.181441 2.129203 0.000000 10 H 2.123875 2.408562 2.393710 1.086975 0.000000 11 H 2.181129 3.069062 2.428264 1.082378 1.756492 12 C 2.605175 2.902538 3.486032 1.515443 2.105061 13 C 3.053079 2.962938 4.090855 2.534013 3.026998 14 H 3.530254 3.942374 4.295849 2.196037 2.657417 15 H 4.116840 4.003824 5.158158 3.503513 3.946841 16 H 2.769337 2.388223 3.825498 2.818812 3.282308 11 12 13 14 15 11 H 0.000000 12 C 2.136817 0.000000 13 C 3.335281 1.314927 0.000000 14 H 2.390744 1.079835 2.061226 0.000000 15 H 4.197208 2.085608 1.072547 2.389007 0.000000 16 H 3.747245 2.095349 1.073416 3.036099 1.821546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559738 0.153993 0.464618 2 6 0 1.784295 0.903645 -0.591221 3 1 0 2.116750 0.316898 1.368927 4 1 0 2.522220 1.683313 -0.589012 5 1 0 1.202267 0.801189 -1.484447 6 6 0 0.580888 -1.010467 0.515457 7 1 0 0.180923 -1.096272 1.522177 8 1 0 1.152057 -1.921091 0.334233 9 6 0 -0.578221 -1.022638 -0.521584 10 1 0 -1.154499 -1.918661 -0.305799 11 1 0 -0.182584 -1.110214 -1.525250 12 6 0 -1.542165 0.144900 -0.456506 13 6 0 -1.799112 0.900434 0.588568 14 1 0 -2.083799 0.331149 -1.371922 15 1 0 -2.536459 1.678293 0.548405 16 1 0 -1.249414 0.816189 1.506695 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2808995 2.4757243 2.1748051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6647923887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684068394 A.U. after 13 cycles Convg = 0.3914D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879090 0.002422416 0.007472090 2 6 -0.001601812 0.003283654 -0.003163227 3 1 0.000408302 -0.002353840 -0.000285491 4 1 0.000315223 0.000204413 -0.000123816 5 1 -0.001352917 -0.002324487 0.001701738 6 6 -0.000060407 -0.001484476 0.001700140 7 1 -0.001844182 0.000871388 0.001823531 8 1 0.001879773 0.000857470 -0.002913334 9 6 0.002844480 0.001287354 -0.012245421 10 1 -0.001761492 -0.002294215 0.005207351 11 1 0.000809816 -0.000963452 0.000320625 12 6 -0.003573382 0.001907129 0.002677351 13 6 -0.001902397 -0.004233468 -0.003054658 14 1 0.003315326 0.000608098 -0.000116751 15 1 -0.000350197 0.000408075 -0.000013808 16 1 0.001994776 0.001803939 0.001013680 ------------------------------------------------------------------- Cartesian Forces: Max 0.012245421 RMS 0.002881268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006025301 RMS 0.001867105 Search for a local minimum. Step number 8 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 7 8 DE= -8.17D-03 DEPred=-9.42D-03 R= 8.67D-01 SS= 1.41D+00 RLast= 1.34D+00 DXNew= 2.0182D+00 4.0118D+00 Trust test= 8.67D-01 RLast= 1.34D+00 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00251 0.00617 0.01429 0.01658 Eigenvalues --- 0.03068 0.03079 0.03148 0.03439 0.03510 Eigenvalues --- 0.03854 0.05341 0.05565 0.09607 0.10101 Eigenvalues --- 0.13150 0.13200 0.15336 0.15977 0.16001 Eigenvalues --- 0.16089 0.16098 0.16351 0.21208 0.22265 Eigenvalues --- 0.22620 0.28465 0.28705 0.30243 0.31814 Eigenvalues --- 0.31861 0.31987 0.32540 0.33650 0.33842 Eigenvalues --- 0.33875 0.33892 0.34055 0.36989 0.60509 Eigenvalues --- 0.61228 0.95134 RFO step: Lambda=-2.22355156D-03 EMin= 2.36110430D-03 Quartic linear search produced a step of 0.08193. Iteration 1 RMS(Cart)= 0.05443354 RMS(Int)= 0.00163967 Iteration 2 RMS(Cart)= 0.00215959 RMS(Int)= 0.00013320 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00013320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48353 0.00201 0.00025 0.00155 0.00180 2.48534 R2 2.03053 0.00100 -0.00022 0.00174 0.00152 2.03205 R3 2.87630 -0.00316 0.00045 -0.00524 -0.00479 2.87151 R4 2.02864 -0.00020 0.00010 0.00069 0.00079 2.02943 R5 2.02396 0.00134 0.00067 0.00072 0.00139 2.02534 R6 2.05348 -0.00173 0.00027 -0.00279 -0.00252 2.05096 R7 2.05999 -0.00094 0.00056 0.00007 0.00062 2.06061 R8 2.93920 -0.00603 -0.00214 -0.01005 -0.01220 2.92700 R9 2.05409 0.00057 0.00022 0.00388 0.00410 2.05819 R10 2.04540 0.00029 0.00010 0.00162 0.00172 2.04712 R11 2.86377 0.00055 0.00005 0.00552 0.00557 2.86934 R12 2.48485 0.00065 0.00016 0.00025 0.00042 2.48527 R13 2.04059 -0.00196 0.00020 -0.00337 -0.00317 2.03742 R14 2.02682 0.00053 0.00001 0.00141 0.00142 2.02824 R15 2.02846 -0.00023 0.00073 -0.00086 -0.00013 2.02833 A1 2.09564 -0.00271 0.00227 -0.01461 -0.01235 2.08329 A2 2.18110 0.00445 -0.00636 0.01814 0.01178 2.19287 A3 2.00562 -0.00173 0.00412 -0.00333 0.00078 2.00641 A4 2.12949 -0.00145 0.00137 -0.00658 -0.00550 2.12399 A5 2.12069 0.00238 -0.00147 0.01286 0.01111 2.13180 A6 2.03168 -0.00083 0.00002 -0.00408 -0.00434 2.02734 A7 1.90505 0.00318 0.00311 -0.00714 -0.00426 1.90079 A8 1.87190 0.00074 0.00015 0.00214 0.00226 1.87416 A9 2.05215 -0.00594 -0.00542 -0.00764 -0.01322 2.03894 A10 1.85554 -0.00128 0.00057 -0.00164 -0.00102 1.85451 A11 1.92068 -0.00021 0.00161 -0.01288 -0.01140 1.90928 A12 1.84740 0.00387 0.00043 0.02943 0.02986 1.87726 A13 1.84334 0.00259 0.00081 0.02801 0.02860 1.87194 A14 1.92463 -0.00067 0.00244 -0.01304 -0.01070 1.91393 A15 2.02569 -0.00181 -0.00991 0.00226 -0.00794 2.01776 A16 1.88723 -0.00225 0.00373 -0.01854 -0.01476 1.87246 A17 1.86432 0.00083 0.00073 0.01354 0.01395 1.87828 A18 1.91204 0.00128 0.00343 -0.01151 -0.00826 1.90378 A19 2.21567 -0.00223 -0.00402 0.00197 -0.00207 2.21361 A20 1.99932 0.00079 0.00289 -0.00010 0.00278 2.00210 A21 2.06763 0.00144 0.00120 -0.00227 -0.00110 2.06653 A22 2.11916 -0.00038 0.00120 -0.00057 0.00022 2.11937 A23 2.13487 0.00070 -0.00159 0.00441 0.00241 2.13728 A24 2.02751 -0.00020 0.00029 -0.00089 -0.00101 2.02650 D1 0.00852 -0.00005 0.00129 0.00170 0.00298 0.01149 D2 -3.07585 -0.00204 0.00330 -0.04589 -0.04261 -3.11846 D3 -3.08714 -0.00017 0.00033 -0.00361 -0.00326 -3.09040 D4 0.11167 -0.00216 0.00234 -0.05119 -0.04884 0.06283 D5 -2.60218 0.00155 0.00028 0.09271 0.09301 -2.50918 D6 1.67762 0.00106 -0.00195 0.09710 0.09516 1.77278 D7 -0.39935 -0.00070 0.00106 0.06215 0.06322 -0.33613 D8 0.58324 0.00147 -0.00060 0.08795 0.08734 0.67057 D9 -1.42015 0.00098 -0.00284 0.09234 0.08949 -1.33066 D10 2.78607 -0.00079 0.00017 0.05739 0.05755 2.84362 D11 -3.13131 -0.00131 -0.03375 -0.08353 -0.11741 3.03446 D12 1.11691 0.00024 -0.03962 -0.07072 -0.11033 1.00658 D13 -1.06994 0.00051 -0.03848 -0.04552 -0.08403 -1.15396 D14 -0.93614 -0.00196 -0.03233 -0.11150 -0.14385 -1.07999 D15 -2.97111 -0.00041 -0.03819 -0.09870 -0.13676 -3.10787 D16 1.12523 -0.00014 -0.03706 -0.07350 -0.11046 1.01477 D17 1.06197 -0.00151 -0.03070 -0.10398 -0.13478 0.92720 D18 -0.97299 0.00004 -0.03657 -0.09117 -0.12770 -1.10069 D19 3.12335 0.00032 -0.03543 -0.06597 -0.10139 3.02195 D20 -0.42884 -0.00080 0.00421 0.04835 0.05253 -0.37631 D21 2.74963 -0.00058 0.00226 0.06139 0.06362 2.81324 D22 1.62095 0.00199 -0.00063 0.09463 0.09404 1.71499 D23 -1.48377 0.00221 -0.00258 0.10767 0.10513 -1.37864 D24 -2.62208 0.00045 0.00571 0.07422 0.07992 -2.54216 D25 0.55639 0.00067 0.00376 0.08726 0.09101 0.64740 D26 -3.08969 0.00008 -0.00099 0.01040 0.00940 -3.08028 D27 0.11586 -0.00231 0.00163 -0.04713 -0.04550 0.07037 D28 0.01375 -0.00016 0.00107 -0.00305 -0.00198 0.01177 D29 -3.06389 -0.00255 0.00369 -0.06057 -0.05688 -3.12076 Item Value Threshold Converged? Maximum Force 0.006025 0.000450 NO RMS Force 0.001867 0.000300 NO Maximum Displacement 0.145338 0.001800 NO RMS Displacement 0.054633 0.001200 NO Predicted change in Energy=-1.501577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.496618 0.457158 -0.306228 2 6 0 -5.763747 0.235231 -0.032655 3 1 0 -4.102301 0.154930 -1.259892 4 1 0 -6.415725 -0.250763 -0.734121 5 1 0 -6.208073 0.536469 0.894983 6 6 0 -3.482097 1.077889 0.639516 7 1 0 -2.803813 1.702470 0.067018 8 1 0 -2.878710 0.266684 1.048055 9 6 0 -4.044382 1.888989 1.833272 10 1 0 -3.199506 2.165442 2.462557 11 1 0 -4.695662 1.259283 2.427254 12 6 0 -4.783567 3.164569 1.469939 13 6 0 -4.670172 3.850776 0.353752 14 1 0 -5.430545 3.546444 2.243253 15 1 0 -5.195667 4.775426 0.209355 16 1 0 -4.059472 3.521631 -0.465263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315184 0.000000 3 H 1.075315 2.067114 0.000000 4 H 2.089789 1.073928 2.406855 0.000000 5 H 2.092433 1.071766 3.036994 1.821218 0.000000 6 C 1.519537 2.523452 2.200968 3.501195 2.790939 7 H 2.134409 3.305137 2.416949 4.183641 3.692434 8 H 2.118487 3.080967 2.614629 3.994293 3.343781 9 C 2.613832 3.028665 3.546545 4.097965 2.718686 10 H 3.502414 4.065357 4.325948 5.138177 3.763285 11 H 2.855687 2.870651 3.894447 3.902967 2.271057 12 C 3.250720 3.435048 4.119955 4.380218 3.044125 13 C 3.461552 3.797022 4.072543 4.588360 3.693603 14 H 4.112878 4.031738 5.053576 4.924847 3.388559 15 H 4.404763 4.581992 4.970223 5.257496 4.411780 16 H 3.099579 3.727214 3.459472 4.455914 3.921473 6 7 8 9 10 6 C 0.000000 7 H 1.085322 0.000000 8 H 1.090428 1.740553 0.000000 9 C 1.548903 2.166438 2.146446 0.000000 10 H 2.141520 2.471745 2.389354 1.089147 0.000000 11 H 2.168329 3.057159 2.487721 1.083287 1.749530 12 C 2.595700 2.832904 3.493451 1.518390 2.119620 13 C 3.030196 2.860197 4.066584 2.535586 3.074128 14 H 3.530182 3.877623 4.324024 2.199247 2.633020 15 H 4.097943 3.896701 5.138137 3.506291 3.984167 16 H 2.743315 2.273620 3.778758 2.819399 3.339300 11 12 13 14 15 11 H 0.000000 12 C 2.134079 0.000000 13 C 3.319021 1.315147 0.000000 14 H 2.409360 1.078157 2.059368 0.000000 15 H 4.187164 2.086566 1.073300 2.387949 0.000000 16 H 3.726878 2.096859 1.073349 3.035872 1.821552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565256 0.140649 0.466665 2 6 0 1.799400 0.897571 -0.583075 3 1 0 2.140549 0.289433 1.362881 4 1 0 2.559371 1.656302 -0.573407 5 1 0 1.238901 0.801795 -1.491562 6 6 0 0.559745 -0.996769 0.531617 7 1 0 0.110748 -1.013255 1.519572 8 1 0 1.116147 -1.929423 0.433601 9 6 0 -0.557406 -1.004145 -0.541238 10 1 0 -1.115464 -1.931591 -0.420167 11 1 0 -0.113701 -1.022141 -1.529324 12 6 0 -1.549535 0.142654 -0.463526 13 6 0 -1.812556 0.887671 0.587847 14 1 0 -2.112059 0.314009 -1.367200 15 1 0 -2.574083 1.643562 0.561822 16 1 0 -1.279829 0.785526 1.514046 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3480063 2.4480777 2.1758074 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7387701390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685738161 A.U. after 11 cycles Convg = 0.3333D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001412165 0.001783219 0.005178877 2 6 -0.000488788 -0.000033331 -0.001401757 3 1 0.000849460 -0.001060625 -0.000026320 4 1 0.000340970 0.000705894 -0.000151455 5 1 -0.000855544 -0.000331700 0.000278487 6 6 0.001311678 0.000103284 0.000270260 7 1 -0.000009860 -0.000011940 0.000810502 8 1 0.000369469 0.001741958 -0.001088202 9 6 -0.000096637 -0.000580094 -0.007014234 10 1 -0.002119955 -0.001462042 0.001403441 11 1 0.000796034 -0.000575601 0.001018698 12 6 -0.000122746 0.001420617 0.001786714 13 6 0.000864751 -0.001447378 -0.001424765 14 1 0.001519514 -0.000466052 0.000287091 15 1 -0.000744014 -0.000483077 -0.000163039 16 1 -0.000202167 0.000696867 0.000235703 ------------------------------------------------------------------- Cartesian Forces: Max 0.007014234 RMS 0.001572367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004461673 RMS 0.001148689 Search for a local minimum. Step number 9 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 8 9 DE= -1.67D-03 DEPred=-1.50D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 4.74D-01 DXNew= 3.3941D+00 1.4213D+00 Trust test= 1.11D+00 RLast= 4.74D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00649 0.01432 0.01638 Eigenvalues --- 0.03012 0.03070 0.03079 0.03504 0.03719 Eigenvalues --- 0.04268 0.04992 0.05322 0.09518 0.10156 Eigenvalues --- 0.13103 0.13648 0.15014 0.15761 0.15992 Eigenvalues --- 0.16021 0.16092 0.16134 0.19702 0.21355 Eigenvalues --- 0.22334 0.28450 0.28688 0.29256 0.31785 Eigenvalues --- 0.31859 0.32076 0.32537 0.33620 0.33802 Eigenvalues --- 0.33874 0.33889 0.33928 0.36878 0.60509 Eigenvalues --- 0.61114 0.93122 RFO step: Lambda=-1.05120658D-03 EMin= 2.36081700D-03 Quartic linear search produced a step of 0.59753. Iteration 1 RMS(Cart)= 0.07616129 RMS(Int)= 0.00299610 Iteration 2 RMS(Cart)= 0.00546353 RMS(Int)= 0.00009695 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00009663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48534 0.00064 0.00108 -0.00014 0.00094 2.48628 R2 2.03205 0.00063 0.00091 0.00227 0.00317 2.03523 R3 2.87151 -0.00180 -0.00286 -0.00557 -0.00843 2.86308 R4 2.02943 -0.00043 0.00047 -0.00037 0.00010 2.02953 R5 2.02534 0.00050 0.00083 -0.00097 -0.00014 2.02520 R6 2.05096 -0.00044 -0.00151 0.00094 -0.00057 2.05039 R7 2.06061 -0.00150 0.00037 -0.00483 -0.00445 2.05616 R8 2.92700 -0.00446 -0.00729 -0.00933 -0.01662 2.91038 R9 2.05819 -0.00120 0.00245 -0.00384 -0.00139 2.05680 R10 2.04712 0.00041 0.00103 0.00334 0.00437 2.05149 R11 2.86934 -0.00105 0.00333 -0.00411 -0.00078 2.86856 R12 2.48527 0.00050 0.00025 0.00045 0.00069 2.48596 R13 2.03742 -0.00087 -0.00189 -0.00131 -0.00321 2.03422 R14 2.02824 -0.00003 0.00085 0.00022 0.00107 2.02931 R15 2.02833 -0.00051 -0.00008 -0.00270 -0.00277 2.02556 A1 2.08329 -0.00143 -0.00738 -0.00992 -0.01731 2.06598 A2 2.19287 0.00371 0.00704 0.02606 0.03309 2.22596 A3 2.00641 -0.00227 0.00047 -0.01625 -0.01578 1.99062 A4 2.12399 -0.00094 -0.00329 -0.00803 -0.01149 2.11250 A5 2.13180 0.00127 0.00664 0.00880 0.01527 2.14707 A6 2.02734 -0.00033 -0.00260 -0.00099 -0.00376 2.02358 A7 1.90079 0.00154 -0.00255 0.00176 -0.00095 1.89984 A8 1.87416 0.00144 0.00135 -0.00380 -0.00244 1.87172 A9 2.03894 -0.00370 -0.00790 0.00641 -0.00157 2.03737 A10 1.85451 -0.00091 -0.00061 -0.00577 -0.00635 1.84817 A11 1.90928 0.00090 -0.00681 0.00658 -0.00034 1.90894 A12 1.87726 0.00091 0.01784 -0.00673 0.01115 1.88841 A13 1.87194 0.00051 0.01709 -0.00224 0.01472 1.88666 A14 1.91393 0.00001 -0.00639 0.00441 -0.00202 1.91191 A15 2.01776 0.00004 -0.00474 0.02063 0.01565 2.03340 A16 1.87246 -0.00117 -0.00882 -0.01754 -0.02627 1.84620 A17 1.87828 0.00015 0.00834 -0.01024 -0.00225 1.87602 A18 1.90378 0.00035 -0.00494 0.00165 -0.00343 1.90035 A19 2.21361 -0.00043 -0.00123 0.01264 0.01136 2.22497 A20 2.00210 -0.00070 0.00166 -0.01370 -0.01208 1.99001 A21 2.06653 0.00114 -0.00066 0.00194 0.00124 2.06777 A22 2.11937 -0.00059 0.00013 -0.00522 -0.00533 2.11404 A23 2.13728 0.00080 0.00144 0.00588 0.00707 2.14435 A24 2.02650 -0.00021 -0.00061 -0.00093 -0.00178 2.02472 D1 0.01149 -0.00043 0.00178 -0.02396 -0.02219 -0.01070 D2 -3.11846 -0.00009 -0.02546 0.00081 -0.02466 3.14007 D3 -3.09040 -0.00061 -0.00195 -0.01987 -0.02181 -3.11222 D4 0.06283 -0.00026 -0.02919 0.00490 -0.02428 0.03855 D5 -2.50918 0.00092 0.05557 0.07355 0.12912 -2.38006 D6 1.77278 0.00047 0.05686 0.08140 0.13826 1.91104 D7 -0.33613 0.00063 0.03778 0.08886 0.12666 -0.20947 D8 0.67057 0.00074 0.05219 0.07741 0.12957 0.80015 D9 -1.33066 0.00029 0.05347 0.08526 0.13872 -1.19194 D10 2.84362 0.00045 0.03439 0.09271 0.12712 2.97074 D11 3.03446 -0.00057 -0.07016 -0.04360 -0.11391 2.92055 D12 1.00658 0.00053 -0.06593 -0.02392 -0.08982 0.91676 D13 -1.15396 0.00003 -0.05021 -0.04522 -0.09540 -1.24936 D14 -1.07999 -0.00056 -0.08595 -0.03066 -0.11669 -1.19668 D15 -3.10787 0.00054 -0.08172 -0.01098 -0.09260 3.08271 D16 1.01477 0.00004 -0.06600 -0.03228 -0.09818 0.91659 D17 0.92720 -0.00067 -0.08053 -0.03770 -0.11837 0.80883 D18 -1.10069 0.00043 -0.07630 -0.01802 -0.09427 -1.19496 D19 3.02195 -0.00008 -0.06059 -0.03932 -0.09985 2.92210 D20 -0.37631 0.00065 0.03139 0.10090 0.13228 -0.24404 D21 2.81324 0.00026 0.03801 0.07865 0.11670 2.92995 D22 1.71499 0.00144 0.05619 0.10373 0.15988 1.87486 D23 -1.37864 0.00105 0.06282 0.08148 0.14430 -1.23434 D24 -2.54216 0.00031 0.04776 0.07836 0.12609 -2.41607 D25 0.64740 -0.00007 0.05438 0.05611 0.11052 0.75792 D26 -3.08028 -0.00094 0.00562 -0.04261 -0.03702 -3.11731 D27 0.07037 -0.00041 -0.02718 -0.00482 -0.03204 0.03833 D28 0.01177 -0.00058 -0.00118 -0.02000 -0.02115 -0.00937 D29 -3.12076 -0.00006 -0.03399 0.01779 -0.01616 -3.13693 Item Value Threshold Converged? Maximum Force 0.004462 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.262860 0.001800 NO RMS Displacement 0.077961 0.001200 NO Predicted change in Energy=-8.699067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.482011 0.416593 -0.277449 2 6 0 -5.768880 0.244270 -0.064636 3 1 0 -4.054540 0.015830 -1.181095 4 1 0 -6.383389 -0.274034 -0.776801 5 1 0 -6.270465 0.610204 0.808876 6 6 0 -3.477190 1.088700 0.635823 7 1 0 -2.841333 1.736345 0.041251 8 1 0 -2.826072 0.309938 1.027583 9 6 0 -4.046040 1.883765 1.825872 10 1 0 -3.225556 2.110526 2.504126 11 1 0 -4.729443 1.255644 2.388854 12 6 0 -4.740382 3.192746 1.496167 13 6 0 -4.700098 3.856517 0.361105 14 1 0 -5.297961 3.611647 2.316164 15 1 0 -5.216551 4.790960 0.245877 16 1 0 -4.170145 3.502977 -0.500921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315681 0.000000 3 H 1.076995 2.058550 0.000000 4 H 2.083641 1.073983 2.381389 0.000000 5 H 2.101465 1.071689 3.037036 1.819066 0.000000 6 C 1.515077 2.540777 2.187595 3.506928 2.839241 7 H 2.129586 3.287557 2.434373 4.154154 3.690038 8 H 2.111070 3.139646 2.544385 4.031294 3.464366 9 C 2.601273 3.038115 3.539930 4.110135 2.757591 10 H 3.490738 4.068163 4.319239 5.140284 3.794247 11 H 2.806137 2.850074 3.838903 3.885464 2.299494 12 C 3.304465 3.491049 4.210808 4.459194 3.079455 13 C 3.505480 3.791026 4.188795 4.603232 3.633882 14 H 4.195351 4.150807 5.167864 5.083611 3.496618 15 H 4.466375 4.590630 5.117459 5.297315 4.348152 16 H 3.110139 3.655882 3.554742 4.386384 3.807236 6 7 8 9 10 6 C 0.000000 7 H 1.085022 0.000000 8 H 1.088072 1.734279 0.000000 9 C 1.540109 2.158222 2.145348 0.000000 10 H 2.144296 2.520594 2.362601 1.088413 0.000000 11 H 2.160817 3.050783 2.523934 1.085600 1.733721 12 C 2.600549 2.800762 3.492096 1.517975 2.117046 13 C 3.038386 2.837683 4.066250 2.542653 3.132938 14 H 3.536102 3.837578 4.321106 2.189354 2.565845 15 H 4.109035 3.874817 5.138581 3.509738 4.030941 16 H 2.757011 2.276110 3.786602 2.837466 3.444050 11 12 13 14 15 11 H 0.000000 12 C 2.132926 0.000000 13 C 3.298055 1.315515 0.000000 14 H 2.424716 1.076461 2.059042 0.000000 15 H 4.162702 2.084287 1.073865 2.384008 0.000000 16 H 3.703258 2.099946 1.071882 3.036403 1.819773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597789 0.100561 0.430551 2 6 0 1.799566 0.927643 -0.572564 3 1 0 2.252710 0.161022 1.283394 4 1 0 2.590601 1.653404 -0.541335 5 1 0 1.194492 0.931412 -1.457091 6 6 0 0.556739 -0.995888 0.527871 7 1 0 0.107529 -0.966225 1.515092 8 1 0 1.082922 -1.946412 0.468400 9 6 0 -0.553891 -0.993363 -0.539102 10 1 0 -1.080371 -1.944219 -0.481359 11 1 0 -0.107302 -0.962779 -1.528116 12 6 0 -1.591482 0.109663 -0.434292 13 6 0 -1.809571 0.909057 0.587464 14 1 0 -2.221737 0.202251 -1.302033 15 1 0 -2.591056 1.645050 0.559534 16 1 0 -1.222687 0.880458 1.483946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3873263 2.4252144 2.1369739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4250542816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686692582 A.U. after 12 cycles Convg = 0.9143D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026883 -0.000339662 0.000108965 2 6 0.000058506 0.000459999 -0.000115957 3 1 0.000556184 0.000290965 -0.000022914 4 1 0.000229680 -0.000052634 0.000346032 5 1 0.000075731 0.001150949 0.000301306 6 6 0.000513803 0.001035013 -0.000325653 7 1 0.000286043 0.000230865 -0.000146259 8 1 0.000405208 0.000435694 0.000428934 9 6 -0.001174420 -0.000428029 0.000031939 10 1 -0.000037448 -0.000191558 -0.000179946 11 1 -0.000118186 -0.000119040 -0.000461971 12 6 0.000207959 -0.000816990 0.000026490 13 6 -0.000251508 -0.000914252 -0.000366760 14 1 0.000027931 0.000002986 0.000651165 15 1 0.000464967 -0.000084507 0.000185385 16 1 -0.000217566 -0.000659798 -0.000460756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174420 RMS 0.000468487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003824802 RMS 0.001039606 Search for a local minimum. Step number 10 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 9 10 DE= -9.54D-04 DEPred=-8.70D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 5.60D-01 DXNew= 3.3941D+00 1.6808D+00 Trust test= 1.10D+00 RLast= 5.60D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00238 0.00633 0.01440 0.01619 Eigenvalues --- 0.03066 0.03075 0.03245 0.03478 0.03594 Eigenvalues --- 0.04255 0.05278 0.05361 0.09758 0.10179 Eigenvalues --- 0.13205 0.13639 0.15396 0.15941 0.16006 Eigenvalues --- 0.16065 0.16093 0.16120 0.20756 0.21609 Eigenvalues --- 0.22350 0.28261 0.28640 0.29241 0.31857 Eigenvalues --- 0.31943 0.32062 0.32676 0.33606 0.33830 Eigenvalues --- 0.33874 0.33879 0.34045 0.36876 0.60520 Eigenvalues --- 0.61250 0.93902 RFO step: Lambda=-4.48397448D-04 EMin= 1.68789035D-03 Quartic linear search produced a step of 0.26095. Iteration 1 RMS(Cart)= 0.06968688 RMS(Int)= 0.00269612 Iteration 2 RMS(Cart)= 0.00383238 RMS(Int)= 0.00001875 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00001828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48628 -0.00047 0.00025 -0.00117 -0.00092 2.48535 R2 2.03523 0.00013 0.00083 0.00034 0.00116 2.03639 R3 2.86308 -0.00097 -0.00220 -0.00082 -0.00302 2.86007 R4 2.02953 -0.00034 0.00003 0.00023 0.00025 2.02979 R5 2.02520 0.00060 -0.00004 -0.00086 -0.00090 2.02430 R6 2.05039 0.00039 -0.00015 0.00308 0.00293 2.05332 R7 2.05616 0.00009 -0.00116 0.00231 0.00115 2.05731 R8 2.91038 -0.00170 -0.00434 -0.00134 -0.00568 2.90471 R9 2.05680 -0.00018 -0.00036 0.00114 0.00078 2.05759 R10 2.05149 -0.00010 0.00114 0.00113 0.00227 2.05376 R11 2.86856 -0.00225 -0.00020 -0.00550 -0.00570 2.86285 R12 2.48596 -0.00028 0.00018 -0.00084 -0.00066 2.48530 R13 2.03422 0.00048 -0.00084 0.00281 0.00198 2.03619 R14 2.02931 -0.00032 0.00028 -0.00032 -0.00004 2.02927 R15 2.02556 0.00048 -0.00072 -0.00010 -0.00082 2.02474 A1 2.06598 0.00184 -0.00452 0.00548 0.00096 2.06695 A2 2.22596 -0.00243 0.00864 -0.00472 0.00391 2.22988 A3 1.99062 0.00059 -0.00412 -0.00064 -0.00476 1.98586 A4 2.11250 0.00042 -0.00300 0.00212 -0.00089 2.11161 A5 2.14707 -0.00082 0.00398 -0.00396 0.00001 2.14708 A6 2.02358 0.00040 -0.00098 0.00191 0.00092 2.02450 A7 1.89984 0.00078 -0.00025 -0.00261 -0.00289 1.89695 A8 1.87172 0.00214 -0.00064 -0.00564 -0.00627 1.86545 A9 2.03737 -0.00382 -0.00041 0.01149 0.01107 2.04844 A10 1.84817 -0.00054 -0.00166 0.00072 -0.00095 1.84722 A11 1.90894 0.00163 -0.00009 0.00073 0.00063 1.90957 A12 1.88841 0.00006 0.00291 -0.00573 -0.00280 1.88561 A13 1.88666 0.00010 0.00384 -0.00299 0.00083 1.88749 A14 1.91191 0.00106 -0.00053 -0.00103 -0.00155 1.91037 A15 2.03340 -0.00270 0.00408 0.00049 0.00454 2.03794 A16 1.84620 -0.00017 -0.00685 0.01073 0.00387 1.85007 A17 1.87602 0.00142 -0.00059 -0.00476 -0.00543 1.87060 A18 1.90035 0.00049 -0.00089 -0.00133 -0.00224 1.89811 A19 2.22497 -0.00235 0.00296 0.00476 0.00770 2.23267 A20 1.99001 0.00077 -0.00315 -0.00443 -0.00760 1.98241 A21 2.06777 0.00158 0.00032 -0.00069 -0.00038 2.06739 A22 2.11404 0.00012 -0.00139 0.00017 -0.00127 2.11277 A23 2.14435 -0.00031 0.00184 -0.00109 0.00070 2.14505 A24 2.02472 0.00018 -0.00047 0.00115 0.00064 2.02535 D1 -0.01070 0.00042 -0.00579 0.01186 0.00607 -0.00463 D2 3.14007 0.00091 -0.00644 0.00227 -0.00416 3.13591 D3 -3.11222 0.00002 -0.00569 0.00795 0.00225 -3.10996 D4 0.03855 0.00051 -0.00634 -0.00164 -0.00798 0.03057 D5 -2.38006 0.00108 0.03369 0.06132 0.09502 -2.28504 D6 1.91104 0.00023 0.03608 0.06466 0.10072 2.01176 D7 -0.20947 0.00105 0.03305 0.06882 0.10187 -0.10759 D8 0.80015 0.00067 0.03381 0.05743 0.09125 0.89140 D9 -1.19194 -0.00019 0.03620 0.06076 0.09695 -1.09499 D10 2.97074 0.00063 0.03317 0.06492 0.09810 3.06884 D11 2.92055 0.00067 -0.02973 -0.02748 -0.05724 2.86331 D12 0.91676 0.00027 -0.02344 -0.03802 -0.06146 0.85530 D13 -1.24936 0.00077 -0.02489 -0.03571 -0.06060 -1.30996 D14 -1.19668 0.00018 -0.03045 -0.02160 -0.05207 -1.24875 D15 3.08271 -0.00023 -0.02416 -0.03214 -0.05629 3.02642 D16 0.91659 0.00028 -0.02562 -0.02984 -0.05543 0.86116 D17 0.80883 0.00043 -0.03089 -0.02346 -0.05437 0.75446 D18 -1.19496 0.00003 -0.02460 -0.03400 -0.05859 -1.25355 D19 2.92210 0.00053 -0.02606 -0.03169 -0.05773 2.86437 D20 -0.24404 0.00087 0.03452 0.08502 0.11954 -0.12449 D21 2.92995 0.00065 0.03045 0.09824 0.12870 3.05865 D22 1.87486 0.00029 0.04172 0.07775 0.11945 1.99432 D23 -1.23434 0.00007 0.03766 0.09097 0.12861 -1.10573 D24 -2.41607 0.00106 0.03290 0.08717 0.12008 -2.29599 D25 0.75792 0.00085 0.02884 0.10038 0.12923 0.88715 D26 -3.11731 0.00024 -0.00966 0.02207 0.01241 -3.10490 D27 0.03833 0.00044 -0.00836 0.00151 -0.00685 0.03148 D28 -0.00937 0.00044 -0.00552 0.00828 0.00276 -0.00661 D29 -3.13693 0.00065 -0.00422 -0.01228 -0.01650 3.12976 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.264421 0.001800 NO RMS Displacement 0.070539 0.001200 NO Predicted change in Energy=-3.036686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.463558 0.388809 -0.268410 2 6 0 -5.762617 0.265128 -0.104463 3 1 0 -4.007222 -0.082480 -1.123331 4 1 0 -6.358383 -0.288144 -0.806374 5 1 0 -6.290689 0.698394 0.720714 6 6 0 -3.478175 1.095432 0.637312 7 1 0 -2.861779 1.755674 0.033346 8 1 0 -2.804618 0.333998 1.026881 9 6 0 -4.050571 1.879382 1.829150 10 1 0 -3.237537 2.079823 2.525098 11 1 0 -4.758295 1.254322 2.367260 12 6 0 -4.711187 3.206872 1.518589 13 6 0 -4.747612 3.841889 0.367465 14 1 0 -5.165012 3.673849 2.377073 15 1 0 -5.222731 4.800798 0.278622 16 1 0 -4.310071 3.448882 -0.528137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315192 0.000000 3 H 1.077611 2.059207 0.000000 4 H 2.082795 1.074117 2.381327 0.000000 5 H 2.100623 1.071213 3.037184 1.819296 0.000000 6 C 1.513481 2.541320 2.183399 3.506295 2.841624 7 H 2.127222 3.264289 2.455352 4.136250 3.653456 8 H 2.105437 3.167719 2.498624 4.046867 3.518411 9 C 2.606170 3.045616 3.545127 4.119485 2.764325 10 H 3.488029 4.072314 4.310337 5.142534 3.806033 11 H 2.789756 2.845450 3.812529 3.874460 2.316981 12 C 3.346067 3.520463 4.277283 4.509307 3.069836 13 C 3.522610 3.747822 4.262783 4.585810 3.519578 14 H 4.275758 4.258466 5.263394 5.220715 3.586643 15 H 4.510126 4.583725 5.223920 5.325810 4.262124 16 H 3.074908 3.525008 3.593951 4.270639 3.612154 6 7 8 9 10 6 C 0.000000 7 H 1.086572 0.000000 8 H 1.088681 1.735380 0.000000 9 C 1.537105 2.157184 2.141085 0.000000 10 H 2.142585 2.540688 2.340936 1.088827 0.000000 11 H 2.157933 3.048817 2.541745 1.086801 1.737547 12 C 2.599067 2.780689 3.482842 1.514956 2.110674 13 C 3.037649 2.832012 4.063909 2.544371 3.168687 14 H 3.538421 3.804909 4.306865 2.182272 2.505592 15 H 4.111189 3.860963 5.134148 3.508956 4.048624 16 H 2.754822 2.297774 3.793016 2.843848 3.513815 11 12 13 14 15 11 H 0.000000 12 C 2.129533 0.000000 13 C 3.270290 1.315165 0.000000 14 H 2.453492 1.077506 2.059365 0.000000 15 H 4.141933 2.083218 1.073843 2.382613 0.000000 16 H 3.660645 2.099655 1.071448 3.036739 1.819750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625778 0.074298 0.400239 2 6 0 1.785382 0.943181 -0.574081 3 1 0 2.340646 0.070691 1.206587 4 1 0 2.605207 1.637133 -0.567388 5 1 0 1.122531 1.007639 -1.413110 6 6 0 0.557047 -0.989790 0.527336 7 1 0 0.118699 -0.926190 1.519528 8 1 0 1.063339 -1.952753 0.487361 9 6 0 -0.562239 -0.996446 -0.526157 10 1 0 -1.070891 -1.957768 -0.474416 11 1 0 -0.124719 -0.942091 -1.519514 12 6 0 -1.622794 0.078170 -0.401590 13 6 0 -1.782666 0.946957 0.572734 14 1 0 -2.335190 0.076555 -1.209989 15 1 0 -2.598953 1.644629 0.564389 16 1 0 -1.123719 1.003932 1.415672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4149666 2.4308348 2.1150180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4100221773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687045760 A.U. after 12 cycles Convg = 0.5910D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000961329 -0.000050845 -0.000351153 2 6 -0.000419774 -0.000557312 0.000180113 3 1 0.000251337 0.000608220 0.000106497 4 1 0.000122706 0.000310551 0.000264836 5 1 -0.000048692 0.001600923 0.000422799 6 6 0.003081102 0.000118892 -0.001294841 7 1 0.000124733 -0.000102816 0.000470597 8 1 0.000245103 0.000712255 0.000203743 9 6 -0.002232459 -0.000863908 0.000360161 10 1 -0.000395075 -0.000551981 -0.000420018 11 1 0.000591260 0.000092509 -0.000070998 12 6 -0.000036614 0.000763165 0.001476223 13 6 0.000956009 -0.000132687 -0.000388100 14 1 -0.000534471 -0.000360231 -0.000145829 15 1 -0.000079711 -0.000355829 -0.000048627 16 1 -0.000664126 -0.001230906 -0.000765403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081102 RMS 0.000801033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006215171 RMS 0.001396920 Search for a local minimum. Step number 11 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 10 11 DE= -3.53D-04 DEPred=-3.04D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 4.25D-01 DXNew= 3.3941D+00 1.2735D+00 Trust test= 1.16D+00 RLast= 4.25D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00238 0.00622 0.01448 0.01629 Eigenvalues --- 0.03067 0.03077 0.03261 0.03455 0.03606 Eigenvalues --- 0.04480 0.05223 0.05289 0.09771 0.10178 Eigenvalues --- 0.13236 0.13554 0.15298 0.15977 0.15989 Eigenvalues --- 0.16027 0.16093 0.16120 0.20670 0.21564 Eigenvalues --- 0.22258 0.28407 0.28783 0.29442 0.31835 Eigenvalues --- 0.31887 0.32059 0.32543 0.33598 0.33827 Eigenvalues --- 0.33873 0.33879 0.33981 0.37003 0.60498 Eigenvalues --- 0.61224 0.83992 RFO step: Lambda=-3.37155568D-04 EMin= 1.53681993D-03 Quartic linear search produced a step of 0.33036. Iteration 1 RMS(Cart)= 0.05202184 RMS(Int)= 0.00129560 Iteration 2 RMS(Cart)= 0.00199006 RMS(Int)= 0.00002107 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00002104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48535 0.00032 -0.00031 0.00032 0.00002 2.48537 R2 2.03639 -0.00024 0.00038 -0.00028 0.00010 2.03649 R3 2.86007 -0.00058 -0.00100 -0.00103 -0.00203 2.85804 R4 2.02979 -0.00040 0.00008 -0.00050 -0.00042 2.02937 R5 2.02430 0.00100 -0.00030 0.00017 -0.00013 2.02417 R6 2.05332 -0.00025 0.00097 0.00047 0.00143 2.05476 R7 2.05731 -0.00027 0.00038 0.00027 0.00065 2.05796 R8 2.90471 -0.00046 -0.00188 0.00090 -0.00097 2.90374 R9 2.05759 -0.00067 0.00026 -0.00079 -0.00053 2.05705 R10 2.05376 -0.00047 0.00075 0.00023 0.00098 2.05473 R11 2.86285 -0.00102 -0.00188 -0.00219 -0.00407 2.85878 R12 2.48530 0.00022 -0.00022 0.00016 -0.00006 2.48524 R13 2.03619 -0.00005 0.00065 0.00046 0.00112 2.03731 R14 2.02927 -0.00028 -0.00001 -0.00030 -0.00031 2.02896 R15 2.02474 0.00082 -0.00027 0.00013 -0.00014 2.02460 A1 2.06695 0.00205 0.00032 0.00493 0.00522 2.07216 A2 2.22988 -0.00311 0.00129 -0.00426 -0.00300 2.22688 A3 1.98586 0.00108 -0.00157 -0.00027 -0.00188 1.98399 A4 2.11161 0.00062 -0.00029 0.00247 0.00216 2.11377 A5 2.14708 -0.00102 0.00000 -0.00437 -0.00438 2.14270 A6 2.02450 0.00041 0.00030 0.00191 0.00220 2.02670 A7 1.89695 0.00163 -0.00095 -0.00153 -0.00250 1.89445 A8 1.86545 0.00299 -0.00207 0.00525 0.00318 1.86863 A9 2.04844 -0.00622 0.00366 -0.00318 0.00047 2.04891 A10 1.84722 -0.00090 -0.00031 0.00319 0.00287 1.85009 A11 1.90957 0.00203 0.00021 -0.00327 -0.00307 1.90650 A12 1.88561 0.00090 -0.00092 0.00047 -0.00045 1.88517 A13 1.88749 0.00025 0.00027 -0.00267 -0.00240 1.88509 A14 1.91037 0.00142 -0.00051 -0.00240 -0.00291 1.90746 A15 2.03794 -0.00362 0.00150 0.00353 0.00503 2.04297 A16 1.85007 -0.00055 0.00128 0.00103 0.00231 1.85238 A17 1.87060 0.00199 -0.00179 0.00184 0.00005 1.87065 A18 1.89811 0.00074 -0.00074 -0.00141 -0.00214 1.89597 A19 2.23267 -0.00365 0.00255 -0.00171 0.00076 2.23343 A20 1.98241 0.00176 -0.00251 0.00031 -0.00227 1.98014 A21 2.06739 0.00191 -0.00013 0.00229 0.00209 2.06948 A22 2.11277 0.00031 -0.00042 0.00073 0.00027 2.11304 A23 2.14505 -0.00058 0.00023 -0.00196 -0.00177 2.14328 A24 2.02535 0.00027 0.00021 0.00132 0.00149 2.02684 D1 -0.00463 0.00016 0.00201 0.00536 0.00738 0.00276 D2 3.13591 0.00120 -0.00137 0.01585 0.01449 -3.13279 D3 -3.10996 -0.00034 0.00074 -0.00913 -0.00840 -3.11836 D4 0.03057 0.00070 -0.00264 0.00136 -0.00129 0.02928 D5 -2.28504 0.00134 0.03139 0.03721 0.06860 -2.21644 D6 2.01176 0.00010 0.03328 0.03161 0.06487 2.07664 D7 -0.10759 0.00073 0.03366 0.02897 0.06262 -0.04498 D8 0.89140 0.00084 0.03015 0.02320 0.05336 0.94476 D9 -1.09499 -0.00040 0.03203 0.01760 0.04963 -1.04535 D10 3.06884 0.00023 0.03241 0.01496 0.04738 3.11622 D11 2.86331 0.00088 -0.01891 -0.00873 -0.02764 2.83567 D12 0.85530 0.00065 -0.02030 -0.00724 -0.02754 0.82776 D13 -1.30996 0.00122 -0.02002 -0.00599 -0.02602 -1.33598 D14 -1.24875 0.00002 -0.01720 -0.01616 -0.03335 -1.28210 D15 3.02642 -0.00021 -0.01860 -0.01466 -0.03326 2.99316 D16 0.86116 0.00036 -0.01831 -0.01342 -0.03173 0.82943 D17 0.75446 0.00050 -0.01796 -0.01384 -0.03180 0.72265 D18 -1.25355 0.00027 -0.01936 -0.01235 -0.03171 -1.28526 D19 2.86437 0.00084 -0.01907 -0.01111 -0.03018 2.83419 D20 -0.12449 0.00096 0.03949 0.05588 0.09536 -0.02913 D21 3.05865 0.00028 0.04252 0.02960 0.07213 3.13077 D22 1.99432 0.00042 0.03946 0.05619 0.09565 2.08997 D23 -1.10573 -0.00026 0.04249 0.02992 0.07241 -1.03331 D24 -2.29599 0.00116 0.03967 0.05764 0.09731 -2.19868 D25 0.88715 0.00048 0.04269 0.03137 0.07407 0.96122 D26 -3.10490 -0.00056 0.00410 -0.01995 -0.01586 -3.12075 D27 0.03148 0.00076 -0.00226 -0.00016 -0.00244 0.02904 D28 -0.00661 0.00014 0.00091 0.00740 0.00832 0.00171 D29 3.12976 0.00145 -0.00545 0.02718 0.02174 -3.13168 Item Value Threshold Converged? Maximum Force 0.006215 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.220374 0.001800 NO RMS Displacement 0.052248 0.001200 NO Predicted change in Energy=-2.097015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.446947 0.377304 -0.260789 2 6 0 -5.753335 0.301064 -0.129279 3 1 0 -3.979157 -0.130531 -1.088217 4 1 0 -6.349645 -0.256472 -0.827002 5 1 0 -6.285517 0.786568 0.663451 6 6 0 -3.468776 1.092590 0.644156 7 1 0 -2.861585 1.760451 0.037880 8 1 0 -2.786692 0.339561 1.036179 9 6 0 -4.047733 1.874491 1.833504 10 1 0 -3.241059 2.056302 2.541425 11 1 0 -4.771966 1.252477 2.353930 12 6 0 -4.687432 3.211795 1.531884 13 6 0 -4.788260 3.816370 0.368312 14 1 0 -5.083146 3.704865 2.405145 15 1 0 -5.252119 4.780953 0.283436 16 1 0 -4.426688 3.384840 -0.543219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315202 0.000000 3 H 1.077664 2.062412 0.000000 4 H 2.083874 1.073895 2.388160 0.000000 5 H 2.098108 1.071145 3.037879 1.820301 0.000000 6 C 1.512408 2.538488 2.181199 3.504808 2.833381 7 H 2.125011 3.243451 2.468375 4.120991 3.614291 8 H 2.107131 3.187593 2.481133 4.064645 3.546903 9 C 2.605189 3.039288 3.544189 4.113162 2.749596 10 H 3.482184 4.065101 4.301317 5.134056 3.795752 11 H 2.776387 2.834537 3.793367 3.858021 2.316382 12 C 3.362417 3.516812 4.305546 4.511782 3.031465 13 C 3.512754 3.679177 4.284175 4.522692 3.392431 14 H 4.310988 4.296315 5.304020 5.267161 3.604948 15 H 4.509613 4.526694 5.255905 5.273831 4.143360 16 H 3.020836 3.382457 3.585406 4.127645 3.415013 6 7 8 9 10 6 C 0.000000 7 H 1.087331 0.000000 8 H 1.089025 1.738142 0.000000 9 C 1.536591 2.155045 2.140552 0.000000 10 H 2.140146 2.549365 2.327963 1.088544 0.000000 11 H 2.155736 3.044944 2.551705 1.087318 1.739243 12 C 2.600810 2.769867 3.479693 1.512802 2.108633 13 C 3.039096 2.836911 4.067004 2.542845 3.195949 14 H 3.539951 3.784180 4.298027 2.179248 2.475806 15 H 4.112718 3.859842 5.135262 3.507246 4.070208 16 H 2.753518 2.329348 3.802342 2.841404 3.561707 11 12 13 14 15 11 H 0.000000 12 C 2.126461 0.000000 13 C 3.242915 1.315133 0.000000 14 H 2.472582 1.078097 2.061087 0.000000 15 H 4.119179 2.083206 1.073680 2.384987 0.000000 16 H 3.613816 2.098567 1.071374 3.037467 1.820392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638661 0.058740 0.374931 2 6 0 1.750845 0.962577 -0.573884 3 1 0 2.388975 0.023111 1.147666 4 1 0 2.572506 1.653912 -0.587302 5 1 0 1.038862 1.060801 -1.368104 6 6 0 0.565782 -0.997171 0.521074 7 1 0 0.138084 -0.919962 1.517770 8 1 0 1.062820 -1.965359 0.481842 9 6 0 -0.567188 -1.002303 -0.516936 10 1 0 -1.061116 -1.971256 -0.471190 11 1 0 -0.140839 -0.927299 -1.514363 12 6 0 -1.640335 0.053707 -0.369385 13 6 0 -1.747674 0.973137 0.564799 14 1 0 -2.399559 0.003580 -1.133166 15 1 0 -2.572064 1.660960 0.573146 16 1 0 -1.028217 1.089389 1.350108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3983666 2.4689817 2.1149307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6980413916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687329496 A.U. after 11 cycles Convg = 0.2911D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000937552 0.000289428 -0.000771776 2 6 -0.000309744 -0.000405147 0.000040743 3 1 -0.000166130 0.000058699 0.000275357 4 1 0.000093646 0.000237076 0.000156242 5 1 -0.000256607 0.001103411 0.000517920 6 6 0.003562207 0.000917744 -0.001717374 7 1 0.000414966 -0.000476664 0.000694864 8 1 -0.000143903 0.000870396 -0.000170068 9 6 -0.001776894 -0.001712177 0.001216467 10 1 -0.000531134 -0.000496338 -0.000229284 11 1 0.000902422 0.000184557 0.000417572 12 6 -0.001488355 0.000895208 0.001250794 13 6 0.000511106 -0.000356448 -0.000554306 14 1 0.000156308 -0.000043245 -0.000460653 15 1 0.000053671 -0.000141950 -0.000040650 16 1 -0.000084008 -0.000924550 -0.000625846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562207 RMS 0.000886288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005824176 RMS 0.001349266 Search for a local minimum. Step number 12 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 11 12 DE= -2.84D-04 DEPred=-2.10D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 3.3941D+00 8.1453D-01 Trust test= 1.35D+00 RLast= 2.72D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00240 0.00574 0.01448 0.01716 Eigenvalues --- 0.03071 0.03076 0.03224 0.03450 0.03661 Eigenvalues --- 0.04394 0.05128 0.05290 0.09730 0.09996 Eigenvalues --- 0.13249 0.13452 0.15225 0.15773 0.15997 Eigenvalues --- 0.16024 0.16094 0.16174 0.20248 0.21360 Eigenvalues --- 0.22936 0.28410 0.28811 0.30118 0.31650 Eigenvalues --- 0.31887 0.32102 0.32394 0.33568 0.33820 Eigenvalues --- 0.33872 0.33896 0.33978 0.36983 0.51523 Eigenvalues --- 0.60571 0.61479 RFO step: Lambda=-3.62559346D-04 EMin= 1.65682329D-03 Quartic linear search produced a step of 0.67985. Iteration 1 RMS(Cart)= 0.06588415 RMS(Int)= 0.00140301 Iteration 2 RMS(Cart)= 0.00201395 RMS(Int)= 0.00001489 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48537 0.00049 0.00001 0.00076 0.00077 2.48615 R2 2.03649 -0.00031 0.00007 -0.00100 -0.00093 2.03556 R3 2.85804 0.00028 -0.00138 0.00522 0.00384 2.86188 R4 2.02937 -0.00028 -0.00028 -0.00025 -0.00053 2.02884 R5 2.02417 0.00101 -0.00009 0.00049 0.00040 2.02457 R6 2.05476 -0.00045 0.00098 0.00039 0.00136 2.05612 R7 2.05796 -0.00075 0.00044 -0.00128 -0.00083 2.05712 R8 2.90374 0.00028 -0.00066 0.00623 0.00557 2.90930 R9 2.05705 -0.00063 -0.00036 -0.00079 -0.00115 2.05590 R10 2.05473 -0.00051 0.00066 0.00021 0.00087 2.05561 R11 2.85878 -0.00006 -0.00277 0.00148 -0.00128 2.85750 R12 2.48524 0.00039 -0.00004 0.00080 0.00076 2.48600 R13 2.03731 -0.00045 0.00076 -0.00042 0.00034 2.03765 R14 2.02896 -0.00015 -0.00021 -0.00014 -0.00035 2.02861 R15 2.02460 0.00088 -0.00009 0.00107 0.00098 2.02558 A1 2.07216 0.00116 0.00355 0.00174 0.00527 2.07743 A2 2.22688 -0.00239 -0.00204 -0.00667 -0.00874 2.21814 A3 1.98399 0.00123 -0.00128 0.00484 0.00354 1.98753 A4 2.11377 0.00033 0.00147 0.00235 0.00380 2.11757 A5 2.14270 -0.00053 -0.00298 -0.00347 -0.00647 2.13623 A6 2.02670 0.00020 0.00150 0.00110 0.00258 2.02928 A7 1.89445 0.00165 -0.00170 0.00282 0.00111 1.89556 A8 1.86863 0.00256 0.00216 0.00223 0.00438 1.87301 A9 2.04891 -0.00582 0.00032 -0.00321 -0.00289 2.04602 A10 1.85009 -0.00100 0.00195 -0.00041 0.00153 1.85162 A11 1.90650 0.00194 -0.00209 0.00132 -0.00077 1.90573 A12 1.88517 0.00103 -0.00031 -0.00257 -0.00288 1.88229 A13 1.88509 0.00079 -0.00163 -0.00069 -0.00233 1.88277 A14 1.90746 0.00179 -0.00198 0.00334 0.00136 1.90882 A15 2.04297 -0.00468 0.00342 -0.00727 -0.00385 2.03912 A16 1.85238 -0.00092 0.00157 0.00038 0.00195 1.85432 A17 1.87065 0.00214 0.00004 0.00221 0.00224 1.87289 A18 1.89597 0.00114 -0.00146 0.00259 0.00114 1.89711 A19 2.23343 -0.00379 0.00052 -0.00682 -0.00635 2.22708 A20 1.98014 0.00207 -0.00155 0.00491 0.00331 1.98345 A21 2.06948 0.00171 0.00142 0.00174 0.00311 2.07258 A22 2.11304 0.00034 0.00018 0.00215 0.00231 2.11535 A23 2.14328 -0.00058 -0.00120 -0.00371 -0.00493 2.13835 A24 2.02684 0.00024 0.00101 0.00158 0.00256 2.02940 D1 0.00276 0.00001 0.00502 -0.00435 0.00068 0.00343 D2 -3.13279 0.00063 0.00985 0.00094 0.01080 -3.12199 D3 -3.11836 -0.00017 -0.00571 0.00146 -0.00427 -3.12263 D4 0.02928 0.00045 -0.00088 0.00674 0.00585 0.03513 D5 -2.21644 0.00090 0.04664 0.02608 0.07271 -2.14373 D6 2.07664 -0.00004 0.04410 0.02407 0.06816 2.14479 D7 -0.04498 0.00052 0.04257 0.02785 0.07042 0.02544 D8 0.94476 0.00072 0.03628 0.03166 0.06795 1.01271 D9 -1.04535 -0.00022 0.03374 0.02965 0.06340 -0.98195 D10 3.11622 0.00035 0.03221 0.03344 0.06566 -3.10130 D11 2.83567 0.00076 -0.01879 0.02812 0.00933 2.84501 D12 0.82776 0.00049 -0.01873 0.02630 0.00757 0.83533 D13 -1.33598 0.00099 -0.01769 0.02550 0.00782 -1.32816 D14 -1.28210 0.00020 -0.02267 0.03064 0.00797 -1.27414 D15 2.99316 -0.00007 -0.02261 0.02882 0.00621 2.99937 D16 0.82943 0.00043 -0.02157 0.02802 0.00645 0.83588 D17 0.72265 0.00059 -0.02162 0.02946 0.00784 0.73049 D18 -1.28526 0.00031 -0.02156 0.02764 0.00608 -1.27918 D19 2.83419 0.00081 -0.02052 0.02684 0.00632 2.84051 D20 -0.02913 0.00051 0.06483 0.00745 0.07228 0.04315 D21 3.13077 0.00036 0.04904 0.01864 0.06768 -3.08473 D22 2.08997 0.00008 0.06503 0.00338 0.06840 2.15837 D23 -1.03331 -0.00008 0.04923 0.01457 0.06381 -0.96950 D24 -2.19868 0.00066 0.06615 0.00623 0.07238 -2.12630 D25 0.96122 0.00050 0.05036 0.01742 0.06779 1.02901 D26 -3.12075 -0.00010 -0.01078 0.00725 -0.00354 -3.12430 D27 0.02904 0.00040 -0.00166 0.00449 0.00282 0.03186 D28 0.00171 0.00006 0.00566 -0.00442 0.00125 0.00296 D29 -3.13168 0.00056 0.01478 -0.00718 0.00761 -3.12407 Item Value Threshold Converged? Maximum Force 0.005824 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.256029 0.001800 NO RMS Displacement 0.066150 0.001200 NO Predicted change in Energy=-2.517933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.430228 0.379012 -0.257296 2 6 0 -5.742221 0.371922 -0.160035 3 1 0 -3.961881 -0.179459 -1.050429 4 1 0 -6.350252 -0.180137 -0.851539 5 1 0 -6.264718 0.922053 0.596379 6 6 0 -3.450685 1.088705 0.653942 7 1 0 -2.841781 1.760888 0.052889 8 1 0 -2.770138 0.335648 1.047354 9 6 0 -4.035093 1.866105 1.847380 10 1 0 -3.227920 2.050929 2.553010 11 1 0 -4.756491 1.239734 2.367487 12 6 0 -4.680879 3.199154 1.543307 13 6 0 -4.845230 3.761386 0.365377 14 1 0 -5.022645 3.724284 2.420868 15 1 0 -5.307167 4.725603 0.268983 16 1 0 -4.542730 3.286802 -0.546881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315612 0.000000 3 H 1.077171 2.065534 0.000000 4 H 2.086207 1.073614 2.396637 0.000000 5 H 2.094995 1.071359 3.037821 1.821703 0.000000 6 C 1.514439 2.535247 2.185050 3.504843 2.819551 7 H 2.128136 3.222905 2.497376 4.110346 3.565883 8 H 2.111846 3.208174 2.467039 4.085223 3.572022 9 C 2.607152 3.029288 3.547815 4.102588 2.725338 10 H 3.484060 4.062190 4.300942 5.130065 3.784826 11 H 2.781506 2.848356 3.785189 3.862413 2.347870 12 C 3.355324 3.467140 4.319658 4.465613 2.930940 13 C 3.464160 3.545296 4.279611 4.391080 3.182785 14 H 4.326011 4.291525 5.330510 5.264569 3.567072 15 H 4.465294 4.396347 5.254548 5.139055 3.935872 16 H 2.924339 3.175682 3.550480 3.921686 3.140752 6 7 8 9 10 6 C 0.000000 7 H 1.088053 0.000000 8 H 1.088583 1.739369 0.000000 9 C 1.539538 2.157606 2.140666 0.000000 10 H 2.140550 2.546337 2.327821 1.087935 0.000000 11 H 2.159669 3.048783 2.550631 1.087781 1.740398 12 C 2.599680 2.769880 3.478012 1.512124 2.109268 13 C 3.028407 2.848411 4.062854 2.538650 3.213580 14 H 3.541096 3.770732 4.294553 2.181049 2.457360 15 H 4.101432 3.861912 5.129726 3.505173 4.085821 16 H 2.732429 2.362491 3.793808 2.829940 3.586842 11 12 13 14 15 11 H 0.000000 12 C 2.127044 0.000000 13 C 3.221033 1.315536 0.000000 14 H 2.499336 1.078277 2.063467 0.000000 15 H 4.105880 2.084751 1.073495 2.390439 0.000000 16 H 3.567874 2.096581 1.071891 3.037967 1.822128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643768 0.044139 0.339941 2 6 0 1.682105 0.992894 -0.570679 3 1 0 2.446907 -0.027586 1.054169 4 1 0 2.496768 1.690701 -0.615825 5 1 0 0.904217 1.124622 -1.295487 6 6 0 0.576888 -1.017404 0.508522 7 1 0 0.169779 -0.943743 1.514850 8 1 0 1.071535 -1.985539 0.453295 9 6 0 -0.580524 -1.020311 -0.506646 10 1 0 -1.075652 -1.987134 -0.445780 11 1 0 -0.176845 -0.948053 -1.514162 12 6 0 -1.643372 0.041164 -0.333034 13 6 0 -1.677222 1.004311 0.562420 14 1 0 -2.456644 -0.042145 -1.036119 15 1 0 -2.495741 1.697709 0.602654 16 1 0 -0.894178 1.152410 1.279261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3218274 2.5628143 2.1384530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3532244569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687627531 A.U. after 12 cycles Convg = 0.5030D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779768 0.000539278 0.000753162 2 6 0.000047257 -0.000104387 -0.000050781 3 1 -0.000126845 -0.000106790 0.000122873 4 1 0.000153554 0.000019234 -0.000015497 5 1 -0.000433694 0.000333942 0.000403284 6 6 0.002434090 0.000994021 -0.001399670 7 1 0.000157122 -0.000559233 0.000927048 8 1 -0.000287342 0.000489653 -0.000447350 9 6 -0.001352096 -0.002028023 -0.000036707 10 1 -0.000406322 -0.000350308 -0.000033650 11 1 0.001072291 0.000010414 0.000154519 12 6 -0.001213328 0.001659034 0.000974059 13 6 0.000594249 -0.000560567 -0.000505905 14 1 0.000164482 -0.000129549 -0.000643021 15 1 0.000015889 -0.000006692 0.000037903 16 1 -0.000039537 -0.000200026 -0.000240266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434090 RMS 0.000745294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003967878 RMS 0.000802604 Search for a local minimum. Step number 13 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 11 12 13 DE= -2.98D-04 DEPred=-2.52D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 3.3941D+00 7.1856D-01 Trust test= 1.18D+00 RLast= 2.40D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00243 0.00648 0.01453 0.01737 Eigenvalues --- 0.03072 0.03086 0.03175 0.03467 0.03742 Eigenvalues --- 0.04245 0.05109 0.05302 0.09528 0.09940 Eigenvalues --- 0.13248 0.13722 0.15483 0.15785 0.15996 Eigenvalues --- 0.16028 0.16098 0.16190 0.20261 0.21235 Eigenvalues --- 0.22727 0.28323 0.29215 0.29745 0.31230 Eigenvalues --- 0.31888 0.32104 0.32251 0.33492 0.33825 Eigenvalues --- 0.33877 0.33898 0.34033 0.36815 0.38851 Eigenvalues --- 0.60544 0.61357 RFO step: Lambda=-1.34351667D-04 EMin= 2.05012552D-03 Quartic linear search produced a step of 0.18408. Iteration 1 RMS(Cart)= 0.01822394 RMS(Int)= 0.00011212 Iteration 2 RMS(Cart)= 0.00019202 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48615 0.00026 0.00014 0.00007 0.00021 2.48636 R2 2.03556 -0.00009 -0.00017 -0.00027 -0.00044 2.03511 R3 2.86188 -0.00031 0.00071 -0.00021 0.00050 2.86238 R4 2.02884 -0.00009 -0.00010 -0.00035 -0.00044 2.02839 R5 2.02457 0.00067 0.00007 0.00087 0.00094 2.02551 R6 2.05612 -0.00077 0.00025 -0.00177 -0.00152 2.05460 R7 2.05712 -0.00068 -0.00015 -0.00125 -0.00140 2.05572 R8 2.90930 -0.00060 0.00103 -0.00199 -0.00096 2.90834 R9 2.05590 -0.00038 -0.00021 -0.00072 -0.00093 2.05497 R10 2.05561 -0.00064 0.00016 -0.00158 -0.00142 2.05419 R11 2.85750 0.00095 -0.00024 0.00318 0.00294 2.86044 R12 2.48600 0.00023 0.00014 0.00030 0.00044 2.48644 R13 2.03765 -0.00064 0.00006 -0.00131 -0.00124 2.03640 R14 2.02861 -0.00002 -0.00006 -0.00028 -0.00034 2.02827 R15 2.02558 0.00028 0.00018 0.00007 0.00025 2.02583 A1 2.07743 0.00010 0.00097 0.00040 0.00136 2.07880 A2 2.21814 -0.00040 -0.00161 -0.00235 -0.00396 2.21418 A3 1.98753 0.00031 0.00065 0.00196 0.00261 1.99014 A4 2.11757 -0.00026 0.00070 -0.00078 -0.00009 2.11748 A5 2.13623 0.00025 -0.00119 0.00063 -0.00057 2.13566 A6 2.02928 0.00000 0.00047 0.00010 0.00056 2.02984 A7 1.89556 0.00162 0.00020 0.00747 0.00767 1.90323 A8 1.87301 0.00115 0.00081 0.00281 0.00357 1.87658 A9 2.04602 -0.00397 -0.00053 -0.01421 -0.01474 2.03128 A10 1.85162 -0.00072 0.00028 0.00115 0.00141 1.85304 A11 1.90573 0.00099 -0.00014 0.00308 0.00296 1.90869 A12 1.88229 0.00115 -0.00053 0.00091 0.00037 1.88266 A13 1.88277 0.00063 -0.00043 -0.00111 -0.00154 1.88122 A14 1.90882 0.00059 0.00025 0.00049 0.00075 1.90957 A15 2.03912 -0.00253 -0.00071 -0.00621 -0.00692 2.03220 A16 1.85432 -0.00061 0.00036 -0.00094 -0.00059 1.85373 A17 1.87289 0.00092 0.00041 0.00210 0.00249 1.87538 A18 1.89711 0.00112 0.00021 0.00599 0.00620 1.90331 A19 2.22708 -0.00205 -0.00117 -0.00680 -0.00797 2.21911 A20 1.98345 0.00125 0.00061 0.00492 0.00553 1.98898 A21 2.07258 0.00080 0.00057 0.00189 0.00246 2.07504 A22 2.11535 -0.00003 0.00042 -0.00013 0.00028 2.11563 A23 2.13835 0.00000 -0.00091 0.00028 -0.00064 2.13771 A24 2.02940 0.00004 0.00047 -0.00025 0.00021 2.02961 D1 0.00343 -0.00004 0.00012 0.00130 0.00142 0.00486 D2 -3.12199 0.00001 0.00199 0.00577 0.00775 -3.11423 D3 -3.12263 0.00001 -0.00079 0.00047 -0.00032 -3.12294 D4 0.03513 0.00006 0.00108 0.00494 0.00602 0.04115 D5 -2.14373 0.00032 0.01338 -0.00736 0.00604 -2.13769 D6 2.14479 -0.00023 0.01255 -0.01383 -0.00130 2.14349 D7 0.02544 0.00004 0.01296 -0.00760 0.00535 0.03079 D8 1.01271 0.00037 0.01251 -0.00815 0.00438 1.01709 D9 -0.98195 -0.00019 0.01167 -0.01461 -0.00295 -0.98491 D10 -3.10130 0.00008 0.01209 -0.00838 0.00370 -3.09761 D11 2.84501 0.00001 0.00172 -0.00563 -0.00391 2.84110 D12 0.83533 0.00009 0.00139 -0.00417 -0.00277 0.83256 D13 -1.32816 0.00000 0.00144 -0.00796 -0.00651 -1.33467 D14 -1.27414 0.00002 0.00147 -0.00373 -0.00226 -1.27640 D15 2.99937 0.00010 0.00114 -0.00227 -0.00112 2.99825 D16 0.83588 0.00001 0.00119 -0.00606 -0.00487 0.83101 D17 0.73049 0.00031 0.00144 -0.00029 0.00114 0.73163 D18 -1.27918 0.00038 0.00112 0.00117 0.00228 -1.27691 D19 2.84051 0.00029 0.00116 -0.00263 -0.00147 2.83904 D20 0.04315 -0.00001 0.01330 -0.02228 -0.00898 0.03417 D21 -3.08473 0.00005 0.01246 -0.02367 -0.01122 -3.09594 D22 2.15837 -0.00016 0.01259 -0.02626 -0.01368 2.14469 D23 -0.96950 -0.00010 0.01175 -0.02765 -0.01592 -0.98542 D24 -2.12630 0.00016 0.01332 -0.02330 -0.00997 -2.13627 D25 1.02901 0.00021 0.01248 -0.02470 -0.01221 1.01680 D26 -3.12430 0.00004 -0.00065 -0.00024 -0.00089 -3.12519 D27 0.03186 0.00015 0.00052 0.00786 0.00838 0.04024 D28 0.00296 -0.00002 0.00023 0.00123 0.00146 0.00442 D29 -3.12407 0.00009 0.00140 0.00934 0.01074 -3.11333 Item Value Threshold Converged? Maximum Force 0.003968 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.059458 0.001800 NO RMS Displacement 0.018194 0.001200 NO Predicted change in Energy=-7.299752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.430525 0.387882 -0.255957 2 6 0 -5.741510 0.383621 -0.144479 3 1 0 -3.970960 -0.168251 -1.055524 4 1 0 -6.358083 -0.165364 -0.830479 5 1 0 -6.254494 0.938241 0.615863 6 6 0 -3.443872 1.095744 0.649458 7 1 0 -2.839977 1.775595 0.053455 8 1 0 -2.759760 0.344903 1.038847 9 6 0 -4.039335 1.858137 1.846450 10 1 0 -3.235813 2.043152 2.555429 11 1 0 -4.756206 1.222073 2.359436 12 6 0 -4.690560 3.189921 1.540697 13 6 0 -4.835071 3.751092 0.359404 14 1 0 -5.054109 3.709561 2.411941 15 1 0 -5.301880 4.711730 0.253260 16 1 0 -4.517902 3.274590 -0.547007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.076936 2.066256 0.000000 4 H 2.086058 1.073379 2.397709 0.000000 5 H 2.095192 1.071856 3.038484 1.822246 0.000000 6 C 1.514704 2.533100 2.186886 3.503318 2.815232 7 H 2.133384 3.224231 2.507488 4.114089 3.560392 8 H 2.114195 3.208207 2.473202 4.086892 3.569892 9 C 2.595148 3.005893 3.540109 4.078860 2.695827 10 H 3.474356 4.040058 4.297642 5.107885 3.754355 11 H 2.764457 2.818407 3.769823 3.829694 2.316349 12 C 3.338713 3.437969 4.305288 4.434078 2.893315 13 C 3.442892 3.523548 4.255579 4.367380 3.161117 14 H 4.305820 4.250845 5.313563 5.218111 3.513835 15 H 4.440071 4.368524 5.224794 5.106476 3.908731 16 H 2.902659 3.164956 3.522909 3.911509 3.134732 6 7 8 9 10 6 C 0.000000 7 H 1.087247 0.000000 8 H 1.087840 1.739055 0.000000 9 C 1.539028 2.158727 2.139956 0.000000 10 H 2.138597 2.547184 2.326090 1.087442 0.000000 11 H 2.159214 3.048913 2.549349 1.087031 1.739017 12 C 2.595017 2.763488 3.474762 1.513680 2.112120 13 C 3.011717 2.824286 4.046069 2.535306 3.208927 14 H 3.539950 3.768960 4.297714 2.185708 2.470569 15 H 4.084669 3.836897 5.113580 3.503608 4.085331 16 H 2.707848 2.328728 3.766837 2.822056 3.575655 11 12 13 14 15 11 H 0.000000 12 C 2.132386 0.000000 13 C 3.225257 1.315769 0.000000 14 H 2.505813 1.077618 2.064609 0.000000 15 H 4.112353 2.084972 1.073314 2.392830 0.000000 16 H 3.566094 2.096542 1.072023 3.038436 1.822203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635029 0.049579 0.342074 2 6 0 1.663013 0.993746 -0.573837 3 1 0 2.438940 -0.011639 1.056056 4 1 0 2.471355 1.698124 -0.624619 5 1 0 0.878915 1.117922 -1.294008 6 6 0 0.574409 -1.017979 0.514509 7 1 0 0.157932 -0.945843 1.516232 8 1 0 1.070926 -1.984456 0.461700 9 6 0 -0.569677 -1.017973 -0.514897 10 1 0 -1.063689 -1.985307 -0.462480 11 1 0 -0.154297 -0.943237 -1.516651 12 6 0 -1.633179 0.044924 -0.340422 13 6 0 -1.668567 0.991010 0.573315 14 1 0 -2.437267 -0.019110 -1.054987 15 1 0 -2.481444 1.690420 0.618689 16 1 0 -0.887535 1.123287 1.295620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3128698 2.5874898 2.1650557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7857686428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687691872 A.U. after 10 cycles Convg = 0.5858D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038663 0.000490141 0.000109922 2 6 0.000053911 0.000234208 -0.000253207 3 1 -0.000181266 -0.000404283 0.000073365 4 1 0.000038996 -0.000105830 -0.000079979 5 1 -0.000316870 -0.000272587 0.000080221 6 6 0.000326156 0.000261905 -0.000385377 7 1 0.000082867 -0.000489730 0.000478264 8 1 -0.000082171 -0.000012749 -0.000527119 9 6 0.000147879 -0.000462824 0.000022599 10 1 -0.000324640 0.000184621 0.000441361 11 1 0.000628611 0.000130023 0.000142994 12 6 -0.000899199 0.000430154 0.000313025 13 6 -0.000194802 -0.000497747 -0.000112312 14 1 0.000429534 0.000091903 -0.000261319 15 1 0.000051782 0.000185764 0.000007540 16 1 0.000200547 0.000237032 -0.000049978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899199 RMS 0.000311313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000922225 RMS 0.000268660 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -6.43D-05 DEPred=-7.30D-05 R= 8.81D-01 SS= 1.41D+00 RLast= 4.40D-02 DXNew= 3.3941D+00 1.3200D-01 Trust test= 8.81D-01 RLast= 4.40D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00202 0.00242 0.00599 0.01452 0.01748 Eigenvalues --- 0.03072 0.03087 0.03189 0.03516 0.03803 Eigenvalues --- 0.04500 0.05302 0.05500 0.09784 0.10227 Eigenvalues --- 0.13164 0.13652 0.15435 0.15994 0.16022 Eigenvalues --- 0.16092 0.16124 0.16243 0.20943 0.21432 Eigenvalues --- 0.23687 0.26413 0.28519 0.29272 0.31888 Eigenvalues --- 0.31913 0.32095 0.32748 0.33199 0.33833 Eigenvalues --- 0.33877 0.33901 0.34065 0.35867 0.38288 Eigenvalues --- 0.60536 0.61314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.26403544D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88387 0.11613 Iteration 1 RMS(Cart)= 0.01827443 RMS(Int)= 0.00009453 Iteration 2 RMS(Cart)= 0.00014374 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48636 0.00020 -0.00002 0.00045 0.00042 2.48678 R2 2.03511 0.00008 0.00005 0.00026 0.00031 2.03542 R3 2.86238 0.00031 -0.00006 0.00081 0.00075 2.86313 R4 2.02839 0.00008 0.00005 0.00026 0.00031 2.02870 R5 2.02551 0.00007 -0.00011 0.00039 0.00028 2.02580 R6 2.05460 -0.00052 0.00018 -0.00161 -0.00144 2.05316 R7 2.05572 -0.00023 0.00016 -0.00066 -0.00049 2.05523 R8 2.90834 0.00052 0.00011 0.00207 0.00218 2.91053 R9 2.05497 0.00008 0.00011 0.00043 0.00054 2.05551 R10 2.05419 -0.00042 0.00016 -0.00104 -0.00088 2.05331 R11 2.86044 0.00059 -0.00034 0.00274 0.00240 2.86284 R12 2.48644 0.00010 -0.00005 0.00038 0.00033 2.48677 R13 2.03640 -0.00031 0.00014 -0.00099 -0.00084 2.03556 R14 2.02827 0.00014 0.00004 0.00042 0.00046 2.02873 R15 2.02583 0.00000 -0.00003 0.00006 0.00003 2.02586 A1 2.07880 -0.00072 -0.00016 -0.00295 -0.00311 2.07569 A2 2.21418 0.00092 0.00046 0.00278 0.00324 2.21742 A3 1.99014 -0.00020 -0.00030 0.00010 -0.00021 1.98993 A4 2.11748 -0.00037 0.00001 -0.00218 -0.00218 2.11531 A5 2.13566 0.00053 0.00007 0.00255 0.00262 2.13827 A6 2.02984 -0.00016 -0.00007 -0.00029 -0.00036 2.02948 A7 1.90323 0.00005 -0.00089 0.00271 0.00182 1.90505 A8 1.87658 -0.00031 -0.00042 -0.00288 -0.00329 1.87330 A9 2.03128 0.00017 0.00171 -0.00086 0.00086 2.03213 A10 1.85304 -0.00018 -0.00016 -0.00222 -0.00238 1.85066 A11 1.90869 -0.00005 -0.00034 0.00046 0.00012 1.90880 A12 1.88266 0.00030 -0.00004 0.00252 0.00248 1.88514 A13 1.88122 0.00049 0.00018 0.00327 0.00345 1.88468 A14 1.90957 0.00003 -0.00009 -0.00070 -0.00079 1.90878 A15 2.03220 -0.00028 0.00080 -0.00019 0.00061 2.03281 A16 1.85373 -0.00030 0.00007 -0.00346 -0.00339 1.85034 A17 1.87538 -0.00015 -0.00029 -0.00185 -0.00214 1.87324 A18 1.90331 0.00020 -0.00072 0.00254 0.00182 1.90513 A19 2.21911 -0.00010 0.00093 -0.00180 -0.00088 2.21824 A20 1.98898 0.00014 -0.00064 0.00155 0.00090 1.98988 A21 2.07504 -0.00004 -0.00029 0.00019 -0.00010 2.07494 A22 2.11563 -0.00011 -0.00003 -0.00049 -0.00052 2.11511 A23 2.13771 0.00021 0.00007 0.00061 0.00069 2.13840 A24 2.02961 -0.00009 -0.00002 -0.00006 -0.00009 2.02952 D1 0.00486 -0.00003 -0.00017 -0.00221 -0.00237 0.00249 D2 -3.11423 -0.00028 -0.00090 -0.00660 -0.00749 -3.12173 D3 -3.12294 0.00010 0.00004 0.00393 0.00396 -3.11898 D4 0.04115 -0.00014 -0.00070 -0.00046 -0.00116 0.03999 D5 -2.13769 -0.00017 -0.00070 0.00911 0.00840 -2.12929 D6 2.14349 0.00018 0.00015 0.01185 0.01200 2.15549 D7 0.03079 -0.00008 -0.00062 0.01135 0.01073 0.04152 D8 1.01709 -0.00003 -0.00051 0.01500 0.01449 1.03158 D9 -0.98491 0.00032 0.00034 0.01774 0.01809 -0.96682 D10 -3.09761 0.00006 -0.00043 0.01725 0.01682 -3.08078 D11 2.84110 0.00001 0.00045 0.01475 0.01520 2.85630 D12 0.83256 0.00009 0.00032 0.01743 0.01775 0.85032 D13 -1.33467 0.00001 0.00076 0.01473 0.01549 -1.31919 D14 -1.27640 0.00016 0.00026 0.01815 0.01842 -1.25799 D15 2.99825 0.00023 0.00013 0.02084 0.02097 3.01922 D16 0.83101 0.00015 0.00057 0.01814 0.01870 0.84971 D17 0.73163 0.00008 -0.00013 0.01713 0.01700 0.74863 D18 -1.27691 0.00015 -0.00026 0.01982 0.01955 -1.25735 D19 2.83904 0.00007 0.00017 0.01712 0.01729 2.85633 D20 0.03417 -0.00017 0.00104 0.00697 0.00801 0.04218 D21 -3.09594 0.00002 0.00130 0.01324 0.01454 -3.08140 D22 2.14469 0.00017 0.00159 0.00968 0.01126 2.15596 D23 -0.98542 0.00036 0.00185 0.01594 0.01779 -0.96763 D24 -2.13627 -0.00017 0.00116 0.00593 0.00709 -2.12918 D25 1.01680 0.00002 0.00142 0.01220 0.01362 1.03042 D26 -3.12519 0.00021 0.00010 0.00507 0.00518 -3.12002 D27 0.04024 -0.00014 -0.00097 0.00165 0.00067 0.04091 D28 0.00442 0.00001 -0.00017 -0.00146 -0.00163 0.00279 D29 -3.11333 -0.00034 -0.00125 -0.00489 -0.00613 -3.11946 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.054930 0.001800 NO RMS Displacement 0.018291 0.001200 NO Predicted change in Energy=-2.712224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.428473 0.391993 -0.255162 2 6 0 -5.740700 0.403153 -0.156897 3 1 0 -3.969959 -0.179789 -1.044447 4 1 0 -6.354572 -0.146619 -0.844944 5 1 0 -6.257467 0.966327 0.594755 6 6 0 -3.439036 1.092445 0.653636 7 1 0 -2.826965 1.767120 0.061493 8 1 0 -2.762076 0.334469 1.040966 9 6 0 -4.031514 1.858555 1.851222 10 1 0 -3.226969 2.052530 2.557076 11 1 0 -4.740086 1.220489 2.372208 12 6 0 -4.691717 3.186867 1.543336 13 6 0 -4.853230 3.737305 0.359007 14 1 0 -5.039907 3.715707 2.414767 15 1 0 -5.320415 4.697875 0.251462 16 1 0 -4.546970 3.254201 -0.547681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.077098 2.064724 0.000000 4 H 2.085138 1.073544 2.393173 0.000000 5 H 2.097006 1.072005 3.038627 1.822309 0.000000 6 C 1.515101 2.535694 2.187223 3.504479 2.821865 7 H 2.134496 3.224585 2.513960 4.114369 3.562861 8 H 2.111903 3.211198 2.464222 4.085845 3.579959 9 C 2.597158 3.011985 3.541684 4.084927 2.707331 10 H 3.479896 4.050301 4.301889 5.117802 3.770206 11 H 2.772468 2.840007 3.771923 3.850405 2.350826 12 C 3.333948 3.426401 4.307194 4.425053 2.877877 13 C 3.427643 3.488601 4.253643 4.334558 3.115410 14 H 4.306907 4.251774 5.318443 5.222224 3.514824 15 H 4.426381 4.334517 5.224434 5.073531 3.862689 16 H 2.879556 3.115474 3.517386 3.862819 3.076577 6 7 8 9 10 6 C 0.000000 7 H 1.086486 0.000000 8 H 1.087578 1.736683 0.000000 9 C 1.540184 2.159266 2.142621 0.000000 10 H 2.142387 2.543502 2.338044 1.087727 0.000000 11 H 2.159309 3.049302 2.543572 1.086567 1.736660 12 C 2.597572 2.772876 3.480239 1.514951 2.111842 13 C 3.013642 2.841811 4.051825 2.536065 3.211651 14 H 3.542015 3.772532 4.302164 2.187111 2.464377 15 H 4.086619 3.852623 5.119349 3.504603 4.086102 16 H 2.709957 2.353915 3.772861 2.822810 3.581332 11 12 13 14 15 11 H 0.000000 12 C 2.134482 0.000000 13 C 3.224926 1.315942 0.000000 14 H 2.513526 1.077172 2.064332 0.000000 15 H 4.114190 2.085029 1.073556 2.392327 0.000000 16 H 3.563570 2.097102 1.072040 3.038433 1.822373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633828 0.046253 0.331594 2 6 0 1.647239 1.003685 -0.571104 3 1 0 2.453280 -0.025764 1.026901 4 1 0 2.457407 1.705992 -0.624851 5 1 0 0.853692 1.139382 -1.278963 6 6 0 0.578575 -1.026362 0.508994 7 1 0 0.172622 -0.964103 1.514865 8 1 0 1.081241 -1.988808 0.446943 9 6 0 -0.577124 -1.026196 -0.509105 10 1 0 -1.078816 -1.989367 -0.447820 11 1 0 -0.171138 -0.963092 -1.514998 12 6 0 -1.633554 0.044980 -0.331298 13 6 0 -1.649001 1.002445 0.571323 14 1 0 -2.452373 -0.027095 -1.027460 15 1 0 -2.460043 1.703849 0.623904 16 1 0 -0.855649 1.140172 1.279060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2800959 2.6133883 2.1665327 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8367316674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687706312 A.U. after 10 cycles Convg = 0.6316D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139551 0.000113082 0.000242779 2 6 0.000103587 -0.000149836 0.000088347 3 1 -0.000008566 -0.000006192 -0.000016160 4 1 0.000008849 0.000003827 -0.000041859 5 1 -0.000004216 -0.000106060 -0.000055999 6 6 -0.000226585 0.000234601 0.000004096 7 1 0.000041782 0.000083768 -0.000044534 8 1 -0.000028753 0.000026033 0.000097786 9 6 0.000076979 -0.000182766 -0.000087270 10 1 -0.000012544 -0.000025757 -0.000106492 11 1 -0.000045638 -0.000028395 -0.000012834 12 6 -0.000027467 -0.000021109 -0.000200006 13 6 0.000084843 -0.000084511 0.000034859 14 1 0.000090513 -0.000012279 0.000010708 15 1 0.000004305 0.000012865 0.000013267 16 1 0.000082463 0.000142729 0.000073312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242779 RMS 0.000095449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000410000 RMS 0.000119698 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.44D-05 DEPred=-2.71D-05 R= 5.32D-01 SS= 1.41D+00 RLast= 7.24D-02 DXNew= 3.3941D+00 2.1727D-01 Trust test= 5.32D-01 RLast= 7.24D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00195 0.00242 0.01047 0.01450 0.01729 Eigenvalues --- 0.03071 0.03089 0.03192 0.03507 0.03921 Eigenvalues --- 0.04485 0.05235 0.05397 0.09786 0.10137 Eigenvalues --- 0.13004 0.13417 0.15050 0.15850 0.15999 Eigenvalues --- 0.16029 0.16096 0.16172 0.20308 0.21427 Eigenvalues --- 0.22779 0.26494 0.28825 0.29310 0.31787 Eigenvalues --- 0.31891 0.32108 0.32615 0.33049 0.33824 Eigenvalues --- 0.33874 0.33908 0.33948 0.35415 0.37779 Eigenvalues --- 0.60534 0.61376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.47849854D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67210 0.30167 0.02624 Iteration 1 RMS(Cart)= 0.01388690 RMS(Int)= 0.00006152 Iteration 2 RMS(Cart)= 0.00009242 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48678 -0.00011 -0.00014 -0.00001 -0.00015 2.48663 R2 2.03542 0.00001 -0.00009 0.00012 0.00003 2.03545 R3 2.86313 -0.00004 -0.00026 0.00015 -0.00011 2.86302 R4 2.02870 0.00002 -0.00009 0.00012 0.00003 2.02874 R5 2.02580 -0.00009 -0.00012 0.00002 -0.00010 2.02570 R6 2.05316 0.00010 0.00051 -0.00054 -0.00002 2.05314 R7 2.05523 0.00000 0.00020 -0.00014 0.00006 2.05528 R8 2.91053 -0.00041 -0.00069 -0.00049 -0.00118 2.90935 R9 2.05551 -0.00008 -0.00015 0.00003 -0.00012 2.05539 R10 2.05331 0.00004 0.00032 -0.00049 -0.00016 2.05315 R11 2.86284 -0.00006 -0.00086 0.00075 -0.00011 2.86273 R12 2.48677 -0.00010 -0.00012 -0.00004 -0.00016 2.48661 R13 2.03556 -0.00003 0.00031 -0.00040 -0.00009 2.03547 R14 2.02873 0.00001 -0.00014 0.00015 0.00001 2.02874 R15 2.02586 -0.00010 -0.00002 -0.00008 -0.00010 2.02576 A1 2.07569 -0.00019 0.00098 -0.00181 -0.00082 2.07486 A2 2.21742 0.00035 -0.00096 0.00196 0.00100 2.21842 A3 1.98993 -0.00016 0.00000 -0.00021 -0.00021 1.98972 A4 2.11531 -0.00007 0.00072 -0.00110 -0.00038 2.11493 A5 2.13827 0.00010 -0.00084 0.00164 0.00080 2.13907 A6 2.02948 -0.00002 0.00010 -0.00054 -0.00043 2.02905 A7 1.90505 0.00009 -0.00080 0.00131 0.00051 1.90556 A8 1.87330 -0.00014 0.00098 -0.00101 -0.00003 1.87327 A9 2.03213 0.00018 0.00011 -0.00062 -0.00051 2.03162 A10 1.85066 0.00005 0.00074 -0.00100 -0.00025 1.85041 A11 1.90880 -0.00012 -0.00012 0.00073 0.00062 1.90942 A12 1.88514 -0.00007 -0.00082 0.00047 -0.00035 1.88479 A13 1.88468 0.00002 -0.00109 0.00126 0.00016 1.88484 A14 1.90878 -0.00007 0.00024 0.00055 0.00079 1.90957 A15 2.03281 -0.00001 -0.00002 -0.00122 -0.00124 2.03157 A16 1.85034 0.00003 0.00113 -0.00111 0.00001 1.85035 A17 1.87324 -0.00011 0.00064 -0.00078 -0.00014 1.87310 A18 1.90513 0.00014 -0.00076 0.00125 0.00049 1.90562 A19 2.21824 0.00016 0.00050 -0.00035 0.00015 2.21838 A20 1.98988 -0.00012 -0.00044 0.00030 -0.00014 1.98974 A21 2.07494 -0.00003 -0.00003 -0.00003 -0.00006 2.07488 A22 2.11511 -0.00005 0.00016 -0.00037 -0.00021 2.11490 A23 2.13840 0.00007 -0.00021 0.00085 0.00064 2.13904 A24 2.02952 -0.00002 0.00002 -0.00044 -0.00042 2.02911 D1 0.00249 -0.00006 0.00074 -0.00205 -0.00131 0.00117 D2 -3.12173 -0.00008 0.00225 -0.00266 -0.00041 -3.12214 D3 -3.11898 0.00001 -0.00129 0.00160 0.00031 -3.11867 D4 0.03999 -0.00001 0.00022 0.00099 0.00121 0.04120 D5 -2.12929 -0.00012 -0.00291 -0.01055 -0.01346 -2.14275 D6 2.15549 -0.00016 -0.00390 -0.00951 -0.01341 2.14208 D7 0.04152 -0.00008 -0.00366 -0.00893 -0.01259 0.02893 D8 1.03158 -0.00006 -0.00487 -0.00703 -0.01190 1.01968 D9 -0.96682 -0.00009 -0.00585 -0.00599 -0.01184 -0.97866 D10 -3.08078 -0.00001 -0.00561 -0.00541 -0.01103 -3.09181 D11 2.85630 -0.00016 -0.00488 0.00114 -0.00374 2.85256 D12 0.85032 -0.00017 -0.00575 0.00149 -0.00426 0.84606 D13 -1.31919 -0.00029 -0.00491 0.00027 -0.00464 -1.32382 D14 -1.25799 0.00000 -0.00598 0.00305 -0.00293 -1.26091 D15 3.01922 -0.00001 -0.00685 0.00341 -0.00344 3.01578 D16 0.84971 -0.00014 -0.00600 0.00218 -0.00382 0.84589 D17 0.74863 -0.00005 -0.00561 0.00251 -0.00309 0.74554 D18 -1.25735 -0.00005 -0.00647 0.00287 -0.00361 -1.26096 D19 2.85633 -0.00018 -0.00563 0.00164 -0.00399 2.85234 D20 0.04218 -0.00011 -0.00239 -0.01197 -0.01436 0.02783 D21 -3.08140 0.00000 -0.00447 -0.00679 -0.01126 -3.09266 D22 2.15596 -0.00018 -0.00333 -0.01174 -0.01508 2.14088 D23 -0.96763 -0.00007 -0.00542 -0.00657 -0.01199 -0.97961 D24 -2.12918 -0.00013 -0.00206 -0.01283 -0.01489 -2.14408 D25 1.03042 -0.00002 -0.00415 -0.00766 -0.01180 1.01862 D26 -3.12002 0.00007 -0.00167 0.00347 0.00180 -3.11822 D27 0.04091 -0.00006 -0.00044 0.00087 0.00043 0.04134 D28 0.00279 -0.00005 0.00050 -0.00193 -0.00143 0.00136 D29 -3.11946 -0.00018 0.00173 -0.00453 -0.00280 -3.12227 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.049611 0.001800 NO RMS Displacement 0.013882 0.001200 NO Predicted change in Energy=-1.010769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.431884 0.392394 -0.256281 2 6 0 -5.743365 0.388596 -0.149003 3 1 0 -3.973443 -0.169242 -1.052880 4 1 0 -6.355707 -0.162299 -0.837541 5 1 0 -6.261718 0.940376 0.609899 6 6 0 -3.442650 1.095225 0.650802 7 1 0 -2.832572 1.771100 0.057995 8 1 0 -2.763515 0.338775 1.037392 9 6 0 -4.035411 1.859029 1.848918 10 1 0 -3.231339 2.051884 2.555520 11 1 0 -4.744706 1.220964 2.368737 12 6 0 -4.693971 3.188155 1.541319 13 6 0 -4.840057 3.746895 0.358969 14 1 0 -5.052722 3.711281 2.411859 15 1 0 -5.306278 4.708035 0.252291 16 1 0 -4.520717 3.271461 -0.547200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315867 0.000000 3 H 1.077113 2.064171 0.000000 4 H 2.084861 1.073561 2.391987 0.000000 5 H 2.097343 1.071953 3.038468 1.822034 0.000000 6 C 1.515043 2.536198 2.187042 3.504630 2.823614 7 H 2.134806 3.229068 2.510091 4.117341 3.571239 8 H 2.111852 3.207728 2.468045 4.082927 3.575206 9 C 2.596166 3.011805 3.540927 4.084924 2.708420 10 H 3.478713 4.048610 4.301706 5.116361 3.768831 11 H 2.770399 2.833579 3.772928 3.845641 2.339565 12 C 3.334117 3.434522 4.303620 4.432367 2.894457 13 C 3.434795 3.514566 4.252113 4.360118 3.156047 14 H 4.303420 4.251498 5.312976 5.221205 3.519466 15 H 4.432603 4.360004 5.221854 5.099921 3.903333 16 H 2.895091 3.156634 3.520463 3.904125 3.131121 6 7 8 9 10 6 C 0.000000 7 H 1.086473 0.000000 8 H 1.087609 1.736532 0.000000 9 C 1.539560 2.159158 2.141837 0.000000 10 H 2.141915 2.544698 2.336303 1.087663 0.000000 11 H 2.159273 3.049334 2.544770 1.086480 1.736548 12 C 2.595993 2.770037 3.478443 1.514891 2.111637 13 C 3.011522 2.832728 4.048156 2.536028 3.207160 14 H 3.540819 3.772803 4.301561 2.186929 2.468132 15 H 4.084644 3.844810 5.115903 3.504448 4.082325 16 H 2.708033 2.338200 3.768201 2.823450 3.574457 11 12 13 14 15 11 H 0.000000 12 C 2.134721 0.000000 13 C 3.229332 1.315858 0.000000 14 H 2.509664 1.077127 2.064183 0.000000 15 H 4.117569 2.084838 1.073561 2.391974 0.000000 16 H 3.571750 2.097349 1.071988 3.038503 1.822097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632177 0.048508 0.339724 2 6 0 1.661217 0.995914 -0.573011 3 1 0 2.441307 -0.016799 1.047690 4 1 0 2.473188 1.696571 -0.621127 5 1 0 0.879351 1.125835 -1.294738 6 6 0 0.573899 -1.021737 0.512864 7 1 0 0.161573 -0.957057 1.515974 8 1 0 1.075190 -1.985251 0.455943 9 6 0 -0.574118 -1.021669 -0.512953 10 1 0 -1.075903 -1.984969 -0.455710 11 1 0 -0.161915 -0.957505 -1.516153 12 6 0 -1.631919 0.048862 -0.339995 13 6 0 -1.661157 0.995722 0.573288 14 1 0 -2.440692 -0.015784 -1.048449 15 1 0 -2.473036 1.696481 0.621474 16 1 0 -0.879653 1.124880 1.295595 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2953921 2.5951527 2.1652073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7509280172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687715994 A.U. after 10 cycles Convg = 0.3378D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000412 0.000038675 0.000114344 2 6 0.000061613 0.000058504 -0.000020943 3 1 0.000022908 0.000006111 -0.000018768 4 1 0.000005898 -0.000010197 0.000003916 5 1 -0.000000857 -0.000015949 0.000006520 6 6 -0.000136476 -0.000022055 0.000042129 7 1 0.000000310 0.000015379 -0.000019048 8 1 -0.000002202 -0.000027637 0.000012968 9 6 0.000048750 0.000023198 -0.000084933 10 1 0.000010756 -0.000004094 -0.000019889 11 1 -0.000021951 -0.000015432 -0.000016575 12 6 0.000048677 -0.000005020 -0.000052986 13 6 -0.000016206 -0.000057192 0.000020213 14 1 -0.000012871 -0.000008773 0.000014658 15 1 -0.000002535 -0.000003656 -0.000002018 16 1 -0.000005402 0.000028139 0.000020414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136476 RMS 0.000037786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000144929 RMS 0.000029844 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -9.68D-06 DEPred=-1.01D-05 R= 9.58D-01 SS= 1.41D+00 RLast= 4.63D-02 DXNew= 3.3941D+00 1.3879D-01 Trust test= 9.58D-01 RLast= 4.63D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00190 0.00243 0.01056 0.01452 0.01836 Eigenvalues --- 0.03074 0.03100 0.03197 0.03511 0.04149 Eigenvalues --- 0.04415 0.05236 0.05410 0.09802 0.10134 Eigenvalues --- 0.13119 0.13516 0.14985 0.15752 0.16001 Eigenvalues --- 0.16032 0.16097 0.16172 0.20207 0.21347 Eigenvalues --- 0.23254 0.27201 0.28842 0.29222 0.31797 Eigenvalues --- 0.31893 0.32137 0.32678 0.33208 0.33826 Eigenvalues --- 0.33874 0.33905 0.33997 0.35898 0.38267 Eigenvalues --- 0.60540 0.61393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.27940392D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94744 0.03396 0.00885 0.00974 Iteration 1 RMS(Cart)= 0.00100130 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48663 -0.00007 0.00000 -0.00012 -0.00012 2.48651 R2 2.03545 0.00002 0.00000 0.00005 0.00005 2.03550 R3 2.86302 -0.00014 -0.00001 -0.00046 -0.00047 2.86254 R4 2.02874 0.00000 0.00000 0.00000 -0.00001 2.02873 R5 2.02570 0.00000 -0.00001 -0.00002 -0.00003 2.02567 R6 2.05314 0.00002 0.00004 0.00002 0.00006 2.05320 R7 2.05528 0.00002 0.00002 0.00003 0.00005 2.05534 R8 2.90935 -0.00013 0.00003 -0.00049 -0.00046 2.90889 R9 2.05539 -0.00001 0.00001 -0.00004 -0.00004 2.05535 R10 2.05315 0.00002 0.00004 0.00000 0.00004 2.05319 R11 2.86273 -0.00005 -0.00007 -0.00010 -0.00016 2.86256 R12 2.48661 -0.00005 0.00000 -0.00008 -0.00009 2.48653 R13 2.03547 0.00001 0.00003 0.00000 0.00003 2.03551 R14 2.02874 0.00000 -0.00001 -0.00001 -0.00001 2.02872 R15 2.02576 -0.00003 0.00000 -0.00011 -0.00011 2.02566 A1 2.07486 0.00002 0.00009 -0.00004 0.00004 2.07491 A2 2.21842 0.00000 -0.00007 0.00022 0.00014 2.21856 A3 1.98972 -0.00002 -0.00001 -0.00017 -0.00018 1.98955 A4 2.11493 -0.00001 0.00006 -0.00015 -0.00009 2.11484 A5 2.13907 0.00001 -0.00009 0.00019 0.00011 2.13918 A6 2.02905 0.00000 0.00002 -0.00003 -0.00001 2.02904 A7 1.90556 -0.00001 -0.00014 -0.00005 -0.00019 1.90538 A8 1.87327 0.00000 0.00003 -0.00001 0.00002 1.87329 A9 2.03162 0.00000 0.00015 -0.00010 0.00005 2.03168 A10 1.85041 0.00001 0.00004 0.00009 0.00014 1.85054 A11 1.90942 0.00000 -0.00006 0.00003 -0.00004 1.90938 A12 1.88479 0.00000 -0.00003 0.00007 0.00004 1.88482 A13 1.88484 -0.00002 -0.00006 0.00001 -0.00005 1.88479 A14 1.90957 -0.00002 -0.00003 -0.00023 -0.00026 1.90931 A15 2.03157 0.00003 0.00012 0.00007 0.00019 2.03176 A16 1.85035 0.00002 0.00007 0.00012 0.00019 1.85055 A17 1.87310 0.00001 0.00002 0.00019 0.00021 1.87331 A18 1.90562 -0.00002 -0.00012 -0.00014 -0.00026 1.90536 A19 2.21838 0.00003 0.00009 0.00011 0.00019 2.21857 A20 1.98974 -0.00002 -0.00006 -0.00011 -0.00017 1.98957 A21 2.07488 0.00000 -0.00002 0.00001 -0.00001 2.07487 A22 2.11490 -0.00001 0.00002 -0.00008 -0.00006 2.11484 A23 2.13904 0.00002 -0.00004 0.00019 0.00015 2.13919 A24 2.02911 -0.00001 0.00002 -0.00010 -0.00007 2.02903 D1 0.00117 0.00002 0.00010 0.00049 0.00059 0.00176 D2 -3.12214 -0.00001 0.00009 -0.00033 -0.00025 -3.12239 D3 -3.11867 0.00000 -0.00009 0.00004 -0.00004 -3.11872 D4 0.04120 -0.00002 -0.00010 -0.00078 -0.00088 0.04032 D5 -2.14275 0.00001 0.00049 -0.00174 -0.00125 -2.14400 D6 2.14208 0.00001 0.00049 -0.00182 -0.00132 2.14076 D7 0.02893 0.00000 0.00041 -0.00183 -0.00142 0.02752 D8 1.01968 0.00000 0.00031 -0.00217 -0.00186 1.01783 D9 -0.97866 -0.00001 0.00031 -0.00225 -0.00193 -0.98060 D10 -3.09181 -0.00001 0.00023 -0.00226 -0.00203 -3.09384 D11 2.85256 0.00001 -0.00005 0.00131 0.00127 2.85382 D12 0.84606 0.00001 -0.00008 0.00128 0.00120 0.84726 D13 -1.32382 0.00003 0.00002 0.00161 0.00163 -1.32219 D14 -1.26091 -0.00001 -0.00017 0.00119 0.00102 -1.25989 D15 3.01578 -0.00001 -0.00020 0.00115 0.00096 3.01673 D16 0.84589 0.00001 -0.00010 0.00148 0.00138 0.84728 D17 0.74554 0.00000 -0.00016 0.00134 0.00118 0.74672 D18 -1.26096 0.00001 -0.00020 0.00131 0.00112 -1.25984 D19 2.85234 0.00002 -0.00010 0.00164 0.00154 2.85389 D20 0.02783 0.00001 0.00069 -0.00097 -0.00028 0.02755 D21 -3.09266 -0.00001 0.00043 -0.00149 -0.00106 -3.09372 D22 2.14088 0.00001 0.00072 -0.00078 -0.00006 2.14082 D23 -0.97961 -0.00001 0.00045 -0.00129 -0.00083 -0.98045 D24 -2.14408 0.00002 0.00075 -0.00060 0.00015 -2.14393 D25 1.01862 0.00001 0.00049 -0.00111 -0.00063 1.01799 D26 -3.11822 -0.00001 -0.00018 -0.00026 -0.00045 -3.11867 D27 0.04134 -0.00002 -0.00012 -0.00080 -0.00091 0.04043 D28 0.00136 0.00001 0.00009 0.00027 0.00036 0.00172 D29 -3.12227 0.00000 0.00016 -0.00026 -0.00010 -3.12237 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003447 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-2.038496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.431898 0.393075 -0.256133 2 6 0 -5.743312 0.389328 -0.148812 3 1 0 -3.973527 -0.167418 -1.053613 4 1 0 -6.355665 -0.160878 -0.837885 5 1 0 -6.261623 0.939810 0.611038 6 6 0 -3.442552 1.094793 0.651271 7 1 0 -2.831668 1.770101 0.058585 8 1 0 -2.764312 0.337659 1.038175 9 6 0 -4.034951 1.859162 1.848894 10 1 0 -3.230724 2.052291 2.555212 11 1 0 -4.744225 1.221235 2.368953 12 6 0 -4.693903 3.187910 1.540930 13 6 0 -4.840479 3.746336 0.358543 14 1 0 -5.053255 3.710788 2.411391 15 1 0 -5.307389 4.707129 0.251819 16 1 0 -4.520575 3.271307 -0.547572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315803 0.000000 3 H 1.077140 2.064164 0.000000 4 H 2.084750 1.073557 2.391896 0.000000 5 H 2.097331 1.071937 3.038487 1.822014 0.000000 6 C 1.514792 2.536003 2.186719 3.504358 2.823615 7 H 2.134475 3.229120 2.508945 4.117147 3.572000 8 H 2.111669 3.207187 2.468376 4.082396 3.574383 9 C 2.595788 3.011600 3.540529 4.084734 2.708424 10 H 3.478430 4.048492 4.301452 5.116296 3.768789 11 H 2.770284 2.833617 3.773101 3.845879 2.339223 12 C 3.333044 3.433445 4.302188 4.431094 2.894201 13 C 3.433529 3.513121 4.250089 4.358159 3.155945 14 H 4.302207 4.250049 5.311549 5.219566 3.518486 15 H 4.431203 4.358203 5.219631 5.097433 3.902856 16 H 2.894308 3.155931 3.518547 3.902786 3.132013 6 7 8 9 10 6 C 0.000000 7 H 1.086507 0.000000 8 H 1.087637 1.736671 0.000000 9 C 1.539318 2.158942 2.141672 0.000000 10 H 2.141650 2.544018 2.336430 1.087642 0.000000 11 H 2.158882 3.049087 2.543960 1.086499 1.736672 12 C 2.595865 2.770460 3.478507 1.514803 2.111703 13 C 3.011739 2.833867 4.048635 2.536030 3.207250 14 H 3.540596 3.773250 4.301510 2.186748 2.468383 15 H 4.084869 3.846123 5.116431 3.504377 4.082441 16 H 2.708611 2.339541 3.768998 2.823657 3.574491 11 12 13 14 15 11 H 0.000000 12 C 2.134470 0.000000 13 C 3.229109 1.315813 0.000000 14 H 2.509019 1.077143 2.064151 0.000000 15 H 4.117143 2.084754 1.073554 2.391867 0.000000 16 H 3.571966 2.097342 1.071931 3.038479 1.822001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631546 0.048849 0.339643 2 6 0 1.660350 0.996111 -0.573157 3 1 0 2.440048 -0.015417 1.048464 4 1 0 2.471828 1.697364 -0.620829 5 1 0 0.879221 1.124931 -1.295855 6 6 0 0.574279 -1.022087 0.512494 7 1 0 0.162449 -0.958211 1.515895 8 1 0 1.076215 -1.985243 0.454639 9 6 0 -0.574152 -1.022071 -0.512496 10 1 0 -1.075976 -1.985296 -0.454746 11 1 0 -0.162255 -0.958070 -1.515853 12 6 0 -1.631542 0.048761 -0.339651 13 6 0 -1.660486 0.996010 0.573172 14 1 0 -2.440073 -0.015603 -1.048434 15 1 0 -2.472063 1.697142 0.620850 16 1 0 -0.879363 1.124973 1.295842 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2939788 2.5968381 2.1659113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7709689246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687716151 A.U. after 8 cycles Convg = 0.3305D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023151 0.000018644 -0.000020725 2 6 -0.000009239 -0.000032505 0.000015011 3 1 -0.000003159 -0.000009016 -0.000003277 4 1 -0.000004940 0.000002372 -0.000003766 5 1 -0.000003442 0.000013719 -0.000005967 6 6 -0.000022411 0.000016225 0.000005887 7 1 0.000009424 -0.000001361 -0.000004557 8 1 0.000008236 -0.000003637 0.000003531 9 6 0.000004498 -0.000006144 -0.000018776 10 1 -0.000000073 0.000003254 0.000007479 11 1 -0.000004091 -0.000002078 0.000018521 12 6 -0.000008871 -0.000011245 0.000006133 13 6 0.000022696 0.000015304 0.000009156 14 1 0.000001446 0.000003442 0.000002704 15 1 -0.000006828 0.000004023 -0.000003067 16 1 -0.000006397 -0.000010996 -0.000008288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032505 RMS 0.000011464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026430 RMS 0.000007215 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.57D-07 DEPred=-2.04D-07 R= 7.68D-01 Trust test= 7.68D-01 RLast= 6.07D-03 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00201 0.00243 0.01050 0.01456 0.01943 Eigenvalues --- 0.03069 0.03110 0.03241 0.03509 0.04246 Eigenvalues --- 0.04815 0.05236 0.05506 0.09876 0.10112 Eigenvalues --- 0.13090 0.13455 0.15013 0.15807 0.16004 Eigenvalues --- 0.16032 0.16104 0.16203 0.20238 0.21397 Eigenvalues --- 0.23504 0.25936 0.28744 0.29258 0.31848 Eigenvalues --- 0.31905 0.32183 0.32617 0.33459 0.33825 Eigenvalues --- 0.33875 0.33936 0.33970 0.36253 0.38307 Eigenvalues --- 0.60569 0.61778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.31478986D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78855 0.20057 0.00818 -0.00103 0.00373 Iteration 1 RMS(Cart)= 0.00030616 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48651 0.00002 0.00003 0.00000 0.00002 2.48653 R2 2.03550 0.00001 -0.00001 0.00002 0.00001 2.03551 R3 2.86254 0.00001 0.00010 -0.00009 0.00001 2.86255 R4 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R5 2.02567 0.00000 0.00000 0.00001 0.00001 2.02568 R6 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R7 2.05534 0.00001 -0.00001 0.00003 0.00003 2.05536 R8 2.90889 0.00001 0.00011 -0.00010 0.00001 2.90890 R9 2.05535 0.00001 0.00001 0.00000 0.00002 2.05536 R10 2.05319 0.00001 0.00000 0.00003 0.00003 2.05322 R11 2.86256 0.00000 0.00002 -0.00003 -0.00001 2.86255 R12 2.48653 0.00000 0.00002 -0.00001 0.00000 2.48653 R13 2.03551 0.00000 0.00000 0.00001 0.00001 2.03552 R14 2.02872 0.00001 0.00000 0.00001 0.00002 2.02874 R15 2.02566 0.00001 0.00002 0.00000 0.00002 2.02568 A1 2.07491 -0.00001 0.00000 -0.00003 -0.00002 2.07489 A2 2.21856 0.00000 -0.00003 0.00002 -0.00001 2.21855 A3 1.98955 0.00000 0.00003 0.00000 0.00003 1.98958 A4 2.11484 0.00000 0.00003 -0.00001 0.00002 2.11486 A5 2.13918 0.00000 -0.00004 0.00002 -0.00002 2.13916 A6 2.02904 0.00000 0.00000 -0.00001 -0.00001 2.02904 A7 1.90538 -0.00001 0.00000 0.00001 0.00001 1.90539 A8 1.87329 -0.00001 -0.00001 -0.00004 -0.00005 1.87324 A9 2.03168 0.00003 0.00005 0.00004 0.00009 2.03176 A10 1.85054 0.00000 -0.00002 -0.00004 -0.00006 1.85048 A11 1.90938 0.00000 -0.00001 0.00004 0.00003 1.90941 A12 1.88482 -0.00001 -0.00001 -0.00003 -0.00004 1.88478 A13 1.88479 0.00000 0.00001 -0.00002 -0.00002 1.88477 A14 1.90931 0.00001 0.00005 0.00004 0.00009 1.90940 A15 2.03176 0.00000 0.00000 0.00002 0.00002 2.03177 A16 1.85055 -0.00001 -0.00003 -0.00004 -0.00006 1.85048 A17 1.87331 -0.00001 -0.00005 -0.00002 -0.00007 1.87324 A18 1.90536 0.00000 0.00002 0.00001 0.00003 1.90540 A19 2.21857 0.00000 -0.00001 -0.00002 -0.00003 2.21854 A20 1.98957 0.00000 0.00001 0.00001 0.00002 1.98959 A21 2.07487 0.00000 -0.00001 0.00001 0.00001 2.07488 A22 2.11484 0.00000 0.00002 0.00001 0.00002 2.11486 A23 2.13919 0.00000 -0.00004 0.00001 -0.00003 2.13916 A24 2.02903 0.00000 0.00002 -0.00001 0.00001 2.02904 D1 0.00176 -0.00001 -0.00011 -0.00012 -0.00023 0.00154 D2 -3.12239 0.00001 0.00005 0.00006 0.00011 -3.12228 D3 -3.11872 0.00000 0.00000 0.00009 0.00008 -3.11863 D4 0.04032 0.00002 0.00015 0.00026 0.00041 0.04074 D5 -2.14400 -0.00001 0.00037 -0.00018 0.00019 -2.14382 D6 2.14076 0.00000 0.00040 -0.00012 0.00027 2.14103 D7 0.02752 0.00000 0.00039 -0.00008 0.00031 0.02782 D8 1.01783 0.00000 0.00047 0.00002 0.00048 1.01831 D9 -0.98060 0.00001 0.00050 0.00007 0.00057 -0.98003 D10 -3.09384 0.00001 0.00049 0.00011 0.00060 -3.09324 D11 2.85382 0.00000 -0.00025 0.00005 -0.00021 2.85362 D12 0.84726 0.00000 -0.00025 0.00008 -0.00017 0.84710 D13 -1.32219 -0.00001 -0.00031 0.00001 -0.00030 -1.32249 D14 -1.25989 0.00001 -0.00022 0.00013 -0.00009 -1.25999 D15 3.01673 0.00001 -0.00022 0.00016 -0.00006 3.01668 D16 0.84728 0.00000 -0.00028 0.00010 -0.00019 0.84709 D17 0.74672 0.00000 -0.00027 0.00009 -0.00017 0.74655 D18 -1.25984 0.00000 -0.00026 0.00013 -0.00013 -1.25997 D19 2.85389 -0.00001 -0.00032 0.00006 -0.00026 2.85362 D20 0.02755 0.00000 0.00023 0.00005 0.00027 0.02782 D21 -3.09372 0.00001 0.00035 0.00010 0.00045 -3.09328 D22 2.14082 0.00000 0.00020 0.00001 0.00021 2.14103 D23 -0.98045 0.00001 0.00032 0.00006 0.00038 -0.98007 D24 -2.14393 -0.00001 0.00015 -0.00003 0.00012 -2.14381 D25 1.01799 0.00000 0.00027 0.00002 0.00029 1.01828 D26 -3.11867 0.00000 0.00006 -0.00007 -0.00001 -3.11867 D27 0.04043 0.00001 0.00016 0.00014 0.00029 0.04072 D28 0.00172 -0.00001 -0.00006 -0.00012 -0.00018 0.00154 D29 -3.12237 0.00001 0.00003 0.00009 0.00012 -3.12225 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001061 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.807563D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0771 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5148 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0736 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0719 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0876 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0876 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8835 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.1142 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.9926 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.1715 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.5659 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2556 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.17 -DE/DX = 0.0 ! ! A8 A(1,6,8) 107.3313 -DE/DX = 0.0 ! ! A9 A(1,6,9) 116.4064 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0282 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3994 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9925 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9905 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3952 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4112 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0285 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3329 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1693 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1149 -DE/DX = 0.0 ! ! A20 A(9,12,14) 113.994 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8813 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1714 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5665 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2551 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.101 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -178.8995 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -178.6892 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 2.3102 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -122.8424 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 122.6565 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 1.5766 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 58.3171 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -56.1841 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -177.264 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 163.5119 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 48.5445 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -75.7561 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -72.1866 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 172.846 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 48.5454 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 42.7838 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -72.1837 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 163.5157 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 1.5782 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -177.2572 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 122.6599 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -56.1755 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -122.838 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 58.3265 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -178.6864 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 2.3164 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0985 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -178.8986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.431898 0.393075 -0.256133 2 6 0 -5.743312 0.389328 -0.148812 3 1 0 -3.973527 -0.167418 -1.053613 4 1 0 -6.355665 -0.160878 -0.837885 5 1 0 -6.261623 0.939810 0.611038 6 6 0 -3.442552 1.094793 0.651271 7 1 0 -2.831668 1.770101 0.058585 8 1 0 -2.764312 0.337659 1.038175 9 6 0 -4.034951 1.859162 1.848894 10 1 0 -3.230724 2.052291 2.555212 11 1 0 -4.744225 1.221235 2.368953 12 6 0 -4.693903 3.187910 1.540930 13 6 0 -4.840479 3.746336 0.358543 14 1 0 -5.053255 3.710788 2.411391 15 1 0 -5.307389 4.707129 0.251819 16 1 0 -4.520575 3.271307 -0.547572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315803 0.000000 3 H 1.077140 2.064164 0.000000 4 H 2.084750 1.073557 2.391896 0.000000 5 H 2.097331 1.071937 3.038487 1.822014 0.000000 6 C 1.514792 2.536003 2.186719 3.504358 2.823615 7 H 2.134475 3.229120 2.508945 4.117147 3.572000 8 H 2.111669 3.207187 2.468376 4.082396 3.574383 9 C 2.595788 3.011600 3.540529 4.084734 2.708424 10 H 3.478430 4.048492 4.301452 5.116296 3.768789 11 H 2.770284 2.833617 3.773101 3.845879 2.339223 12 C 3.333044 3.433445 4.302188 4.431094 2.894201 13 C 3.433529 3.513121 4.250089 4.358159 3.155945 14 H 4.302207 4.250049 5.311549 5.219566 3.518486 15 H 4.431203 4.358203 5.219631 5.097433 3.902856 16 H 2.894308 3.155931 3.518547 3.902786 3.132013 6 7 8 9 10 6 C 0.000000 7 H 1.086507 0.000000 8 H 1.087637 1.736671 0.000000 9 C 1.539318 2.158942 2.141672 0.000000 10 H 2.141650 2.544018 2.336430 1.087642 0.000000 11 H 2.158882 3.049087 2.543960 1.086499 1.736672 12 C 2.595865 2.770460 3.478507 1.514803 2.111703 13 C 3.011739 2.833867 4.048635 2.536030 3.207250 14 H 3.540596 3.773250 4.301510 2.186748 2.468383 15 H 4.084869 3.846123 5.116431 3.504377 4.082441 16 H 2.708611 2.339541 3.768998 2.823657 3.574491 11 12 13 14 15 11 H 0.000000 12 C 2.134470 0.000000 13 C 3.229109 1.315813 0.000000 14 H 2.509019 1.077143 2.064151 0.000000 15 H 4.117143 2.084754 1.073554 2.391867 0.000000 16 H 3.571966 2.097342 1.071931 3.038479 1.822001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631546 0.048849 0.339643 2 6 0 1.660350 0.996111 -0.573157 3 1 0 2.440048 -0.015417 1.048464 4 1 0 2.471828 1.697364 -0.620829 5 1 0 0.879221 1.124931 -1.295855 6 6 0 0.574279 -1.022087 0.512494 7 1 0 0.162449 -0.958211 1.515895 8 1 0 1.076215 -1.985243 0.454639 9 6 0 -0.574152 -1.022071 -0.512496 10 1 0 -1.075976 -1.985296 -0.454746 11 1 0 -0.162255 -0.958070 -1.515853 12 6 0 -1.631542 0.048761 -0.339651 13 6 0 -1.660486 0.996010 0.573172 14 1 0 -2.440073 -0.015603 -1.048434 15 1 0 -2.472063 1.697142 0.620850 16 1 0 -0.879363 1.124973 1.295842 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2939788 2.5968381 2.1659113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17047 -11.16869 -11.16844 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64876 -0.59783 Alpha occ. eigenvalues -- -0.58971 -0.54561 -0.53766 -0.49747 -0.47442 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34766 Alpha virt. eigenvalues -- 0.19446 0.19972 0.26776 0.29715 0.31369 Alpha virt. eigenvalues -- 0.32281 0.34369 0.36164 0.36921 0.38838 Alpha virt. eigenvalues -- 0.39061 0.39237 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58874 0.64709 0.85309 0.90947 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99226 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09406 1.11296 1.11755 1.15051 Alpha virt. eigenvalues -- 1.19441 1.21598 1.33704 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37471 1.38146 1.40896 1.42921 1.43968 Alpha virt. eigenvalues -- 1.44883 1.48467 1.51476 1.63187 1.65931 Alpha virt. eigenvalues -- 1.70904 1.78136 1.99486 2.04427 2.26758 Alpha virt. eigenvalues -- 2.65525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255901 0.548288 0.403816 -0.052364 -0.049625 0.268251 2 C 0.548288 5.202835 -0.044975 0.397009 0.396645 -0.069811 3 H 0.403816 -0.044975 0.465897 -0.002729 0.002265 -0.042430 4 H -0.052364 0.397009 -0.002729 0.468723 -0.021468 0.002538 5 H -0.049625 0.396645 0.002265 -0.021468 0.455056 -0.002900 6 C 0.268251 -0.069811 -0.042430 0.002538 -0.002900 5.429649 7 H -0.048616 0.000875 -0.000362 -0.000053 0.000042 0.382916 8 H -0.050665 0.001055 -0.000821 -0.000058 0.000025 0.390266 9 C -0.072144 -0.003167 0.002274 0.000014 -0.001317 0.257380 10 H 0.003273 -0.000034 -0.000028 0.000000 0.000093 -0.041959 11 H -0.002279 0.002149 0.000023 -0.000044 0.000038 -0.042186 12 C 0.003950 -0.001534 -0.000068 0.000007 0.001304 -0.072128 13 C -0.001534 -0.002599 0.000024 0.000034 0.001269 -0.003162 14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.002273 15 H 0.000007 0.000034 0.000000 0.000000 0.000010 0.000014 16 H 0.001304 0.001269 0.000027 0.000010 0.000022 -0.001316 7 8 9 10 11 12 1 C -0.048616 -0.050665 -0.072144 0.003273 -0.002279 0.003950 2 C 0.000875 0.001055 -0.003167 -0.000034 0.002149 -0.001534 3 H -0.000362 -0.000821 0.002274 -0.000028 0.000023 -0.000068 4 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 5 H 0.000042 0.000025 -0.001317 0.000093 0.000038 0.001304 6 C 0.382916 0.390266 0.257380 -0.041959 -0.042186 -0.072128 7 H 0.509671 -0.028473 -0.042177 -0.001063 0.003379 -0.002278 8 H -0.028473 0.506677 -0.041956 -0.003290 -0.001063 0.003272 9 C -0.042177 -0.041956 5.429640 0.390268 0.382914 0.268260 10 H -0.001063 -0.003290 0.390268 0.506674 -0.028473 -0.050658 11 H 0.003379 -0.001063 0.382914 -0.028473 0.509683 -0.048618 12 C -0.002278 0.003272 0.268260 -0.050658 -0.048618 5.255876 13 C 0.002149 -0.000034 -0.069808 0.001055 0.000875 0.548286 14 H 0.000023 -0.000028 -0.042426 -0.000821 -0.000361 0.403815 15 H -0.000044 0.000000 0.002538 -0.000058 -0.000053 -0.052365 16 H 0.000038 0.000093 -0.002900 0.000025 0.000042 -0.049622 13 14 15 16 1 C -0.001534 -0.000068 0.000007 0.001304 2 C -0.002599 0.000024 0.000034 0.001269 3 H 0.000024 0.000000 0.000000 0.000027 4 H 0.000034 0.000000 0.000000 0.000010 5 H 0.001269 0.000027 0.000010 0.000022 6 C -0.003162 0.002273 0.000014 -0.001316 7 H 0.002149 0.000023 -0.000044 0.000038 8 H -0.000034 -0.000028 0.000000 0.000093 9 C -0.069808 -0.042426 0.002538 -0.002900 10 H 0.001055 -0.000821 -0.000058 0.000025 11 H 0.000875 -0.000361 -0.000053 0.000042 12 C 0.548286 0.403815 -0.052365 -0.049622 13 C 5.202834 -0.044979 0.397008 0.396642 14 H -0.044979 0.465899 -0.002729 0.002265 15 H 0.397008 -0.002729 0.468727 -0.021469 16 H 0.396642 0.002265 -0.021469 0.455055 Mulliken atomic charges: 1 1 C -0.207494 2 C -0.428063 3 H 0.217087 4 H 0.208380 5 H 0.218515 6 C -0.457394 7 H 0.223972 8 H 0.224999 9 C -0.457393 10 H 0.224995 11 H 0.223975 12 C -0.207499 13 C -0.428060 14 H 0.217087 15 H 0.208379 16 H 0.218515 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009593 2 C -0.001168 6 C -0.008422 9 C -0.008423 12 C 0.009588 13 C -0.001166 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4555 Z= 0.0000 Tot= 0.4555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6964 YY= -38.4501 ZZ= -38.4964 XY= -0.0001 XZ= 2.1557 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1487 YY= 0.0975 ZZ= 0.0513 XY= -0.0001 XZ= 2.1557 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -2.3618 ZZZ= 0.0004 XYY= 0.0009 XXY= 5.0015 XXZ= 0.0004 XZZ= 0.0002 YZZ= 0.5507 YYZ= 0.0000 XYZ= -3.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6381 YYYY= -243.2301 ZZZZ= -130.5645 XXXY= -0.0022 XXXZ= 19.6758 YYYX= 0.0015 YYYZ= 0.0001 ZZZX= 5.0547 ZZZY= -0.0003 XXYY= -117.4397 XXZZ= -111.0285 YYZZ= -63.4271 XXYZ= 0.0016 YYXZ= -4.3235 ZZXY= -0.0003 N-N= 2.237709689246D+02 E-N=-9.858000493373D+02 KE= 2.312703489132D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|MAW210|03-Dec-2012|0||# opt h f/3-21g geom=connectivity||hexadiene_gauche1_321G||0,1|C,-4.4318979331 ,0.3930752523,-0.2561331281|C,-5.743311857,0.38932791,-0.1488116234|H, -3.9735267066,-0.1674179998,-1.0536132594|H,-6.3556654935,-0.160877999 5,-0.8378849114|H,-6.2616230191,0.9398101343,0.6110379949|C,-3.4425515 77,1.0947925428,0.6512710206|H,-2.8316678852,1.7701012994,0.0585845123 |H,-2.7643119834,0.3376587561,1.038175124|C,-4.0349513265,1.8591617433 ,1.8488939456|H,-3.2307243823,2.0522908819,2.555212345|H,-4.7442247098 ,1.2212349165,2.3689531512|C,-4.6939026152,3.1879096906,1.5409303811|C ,-4.8404789837,3.7463357215,0.3585429875|H,-5.0532549221,3.7107884465, 2.4113907128|H,-5.3073890737,4.7071285295,0.2518188966|H,-4.5205745818 ,3.2713073945,-0.5475724495||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6877162|RMSD=3.305e-009|RMSF=1.146e-005|Dipole=0.1379295,-0.0524785, 0.1016919|Quadrupole=-0.0484408,-0.9012254,0.9496662,-0.9710906,-0.336 9947,0.8145085|PG=C01 [X(C6H10)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 21:50:42 2012.