Entering Link 1 = C:\G03W\l1.exe PID= 2244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Feb-2011 ****************************************** %mem=250MB %chk=H:\Comp. Labs Deuce\Mod 3\pred_lowest_react_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- Predicted_Lowest_Reactant_Opt ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.39523 2.15859 0.12464 H -3.00506 2.64899 0.99192 H -4.4645 2.16105 0.16425 C -2.8864 0.70565 0.08398 H -1.81714 0.70318 0.04437 H -3.27657 0.21524 -0.7833 C -2.92668 2.90216 -1.13994 H -2.00935 2.6238 -1.61525 C -3.35495 -0.03793 1.34856 H -3.4983 0.4992 2.2628 C -3.58572 -1.37258 1.30346 H -3.44237 -1.90971 0.38921 H -3.91127 -1.88921 2.18209 C -3.6762 3.90906 -1.65077 H -3.35065 4.4257 -2.5294 H -4.59353 4.18742 -1.17546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) -179.9998 estimate D2E/DX2 ! ! D23 D(1,7,14,16) 0.0002 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0002 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -179.9998 estimate D2E/DX2 ! ! D26 D(4,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(4,9,11,13) -180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.395234 2.158585 0.124640 2 1 0 -3.005064 2.648993 0.991915 3 1 0 -4.464498 2.161047 0.164251 4 6 0 -2.886399 0.705645 0.083978 5 1 0 -1.817135 0.703183 0.044366 6 1 0 -3.276569 0.215237 -0.783298 7 6 0 -2.926682 2.902160 -1.139937 8 1 0 -2.009350 2.623800 -1.615245 9 6 0 -3.354951 -0.037929 1.348555 10 1 0 -3.498302 0.499203 2.262798 11 6 0 -3.585717 -1.372575 1.303456 12 1 0 -3.442368 -1.909707 0.389213 13 1 0 -3.911270 -1.889215 2.182091 14 6 0 -3.676196 3.909059 -1.650768 15 1 0 -3.350645 4.425697 -2.529405 16 1 0 -4.593527 4.187421 -1.175459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.545589 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 2.708485 2.545589 2.845902 2.272510 2.790944 11 C 3.727598 4.075197 3.815302 2.509019 3.003658 12 H 4.077159 4.619116 4.203141 2.691159 3.096368 13 H 4.569911 4.778395 4.558767 3.490808 3.959267 14 C 2.509019 3.003658 2.640315 3.727598 4.075197 15 H 3.490808 3.959268 3.691218 4.569910 4.778395 16 H 2.691159 3.096367 2.432625 4.077159 4.619117 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 3.067328 4.204707 4.665845 1.070000 0.000000 11 C 2.640315 4.967682 5.193724 1.355200 2.105120 12 H 2.432624 5.075263 5.159853 2.105120 3.052261 13 H 3.691218 5.912914 6.197126 2.105120 2.425200 14 C 3.815302 1.355200 2.105120 4.967682 5.193724 15 H 4.558767 2.105120 2.425200 5.912914 6.197126 16 H 4.203143 2.105120 3.052261 5.075264 5.159853 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.170433 6.954571 0.000000 15 H 6.954570 6.975965 7.898773 1.070000 0.000000 16 H 6.170435 6.399089 6.975967 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.609191 0.470942 0.204111 2 1 0 0.582871 1.088146 1.077762 3 1 0 0.582871 1.088145 -0.669541 4 6 0 -0.609191 -0.470942 0.204111 5 1 0 -0.582871 -1.088145 1.077763 6 1 0 -0.582871 -1.088146 -0.669540 7 6 0 1.903335 -0.363798 0.204111 8 1 0 1.917937 -1.328173 0.667435 9 6 0 -1.903335 0.363799 0.204111 10 1 0 -1.917937 1.328173 0.667434 11 6 0 -3.023687 -0.123051 -0.382708 12 1 0 -3.009084 -1.087425 -0.846032 13 1 0 -3.922865 0.456931 -0.382708 14 6 0 3.023687 0.123051 -0.382708 15 1 0 3.922864 -0.456933 -0.382710 16 1 0 3.009085 1.087426 -0.846030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999493 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.0228521640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.680423477 A.U. after 11 cycles Convg = 0.7529D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** 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 -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.385055 0.390349 0.235495 -0.047788 -0.043420 2 H 0.385055 0.500974 -0.022764 -0.047788 -0.001736 0.003161 3 H 0.390349 -0.022764 0.482023 -0.043420 0.003161 -0.001327 4 C 0.235495 -0.047788 -0.043420 5.451894 0.385055 0.390349 5 H -0.047788 -0.001736 0.003161 0.385055 0.500974 -0.022764 6 H -0.043420 0.003161 -0.001327 0.390349 -0.022764 0.482023 7 C 0.277474 -0.046700 -0.044267 -0.079922 -0.000954 0.000213 8 H -0.032732 0.001077 0.001708 -0.002079 0.001798 0.000480 9 C -0.079922 -0.000954 0.000213 0.277474 -0.046700 -0.044267 10 H -0.002079 0.001798 0.000480 -0.032732 0.001077 0.001708 11 C 0.002988 0.000064 0.000156 -0.085221 -0.001315 -0.000123 12 H 0.000022 0.000001 0.000007 -0.001515 0.000265 0.001594 13 H -0.000073 0.000001 -0.000003 0.002660 -0.000060 0.000062 14 C -0.085221 -0.001315 -0.000123 0.002988 0.000064 0.000156 15 H 0.002660 -0.000060 0.000062 -0.000073 0.000001 -0.000003 16 H -0.001515 0.000265 0.001594 0.000022 0.000001 0.000007 7 8 9 10 11 12 1 C 0.277474 -0.032732 -0.079922 -0.002079 0.002988 0.000022 2 H -0.046700 0.001077 -0.000954 0.001798 0.000064 0.000001 3 H -0.044267 0.001708 0.000213 0.000480 0.000156 0.000007 4 C -0.079922 -0.002079 0.277474 -0.032732 -0.085221 -0.001515 5 H -0.000954 0.001798 -0.046700 0.001077 -0.001315 0.000265 6 H 0.000213 0.000480 -0.044267 0.001708 -0.000123 0.001594 7 C 5.279350 0.398170 0.004623 0.000011 -0.000070 0.000000 8 H 0.398170 0.446715 0.000011 0.000002 -0.000001 0.000000 9 C 0.004623 0.000011 5.279350 0.398170 0.540279 -0.054058 10 H 0.000011 0.000002 0.398170 0.446715 -0.038747 0.001977 11 C -0.000070 -0.000001 0.540279 -0.038747 5.213507 0.400240 12 H 0.000000 0.000000 -0.054058 0.001977 0.400240 0.462601 13 H 0.000000 0.000000 -0.051098 -0.001298 0.393695 -0.018942 14 C 0.540279 -0.038747 -0.000070 -0.000001 0.000000 0.000000 15 H -0.051098 -0.001298 0.000000 0.000000 0.000000 0.000000 16 H -0.054058 0.001977 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000073 -0.085221 0.002660 -0.001515 2 H 0.000001 -0.001315 -0.000060 0.000265 3 H -0.000003 -0.000123 0.000062 0.001594 4 C 0.002660 0.002988 -0.000073 0.000022 5 H -0.000060 0.000064 0.000001 0.000001 6 H 0.000062 0.000156 -0.000003 0.000007 7 C 0.000000 0.540279 -0.051098 -0.054058 8 H 0.000000 -0.038747 -0.001298 0.001977 9 C -0.051098 -0.000070 0.000000 0.000000 10 H -0.001298 -0.000001 0.000000 0.000000 11 C 0.393695 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.465166 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.393695 0.400240 15 H 0.000000 0.393695 0.465166 -0.018942 16 H 0.000000 0.400240 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.453186 2 H 0.228921 3 H 0.232151 4 C -0.453186 5 H 0.228921 6 H 0.232151 7 C -0.223050 8 H 0.222919 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.207809 13 H 0.209889 14 C -0.425453 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 2 H 0.000000 3 H 0.000000 4 C 0.007886 5 H 0.000000 6 H 0.000000 7 C -0.000132 8 H 0.000000 9 C -0.000132 10 H 0.000000 11 C -0.007755 12 H 0.000000 13 H 0.000000 14 C -0.007755 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= -6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4797 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1748 XXXZ= 0.0000 YYYX= -0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3022 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228521640D+02 E-N=-9.601092191658D+02 KE= 2.311245366334D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021785720 -0.003677849 -0.029955870 2 1 0.003434981 0.004758499 0.009612473 3 1 -0.008834058 0.001919431 0.001545074 4 6 -0.016807899 0.005342208 0.032778918 5 1 0.011183814 0.000129122 -0.001321941 6 1 -0.001373955 -0.005332377 -0.007334191 7 6 -0.046056919 0.039873305 -0.002700578 8 1 0.003587242 -0.002886841 0.002062770 9 6 -0.001741630 -0.055854234 -0.024406625 10 1 0.001703661 0.004655720 0.000937725 11 6 0.006355702 0.053180100 0.009753851 12 1 -0.001549956 -0.005003508 0.000236790 13 1 -0.000409788 -0.005736157 -0.000907916 14 6 0.035038886 -0.039340194 0.013721587 15 1 -0.003556256 0.004410204 -0.001341248 16 1 -0.002759546 0.003562570 -0.002680818 ------------------------------------------------------------------- Cartesian Forces: Max 0.055854234 RMS 0.018669683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847568 RMS 0.009129282 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52241068D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859804 RMS(Int)= 0.00198804 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R2 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R9 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A3 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A4 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A12 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A13 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A14 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A20 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D2 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D3 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D4 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D5 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D6 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D7 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D8 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D9 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D10 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D11 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D12 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D13 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D14 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D15 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D16 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D17 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D18 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D19 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D20 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D21 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D22 -3.14159 -0.00038 0.00000 -0.00980 -0.00983 3.13177 D23 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D24 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D25 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D26 0.00000 -0.00054 0.00000 -0.01344 -0.01347 -0.01348 D27 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.164661 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.390710 2.166894 0.113831 2 1 0 -3.003234 2.660479 0.999366 3 1 0 -4.471669 2.172144 0.164079 4 6 0 -2.889288 0.697883 0.095714 5 1 0 -1.805159 0.696314 0.044745 6 1 0 -3.274365 0.202480 -0.785941 7 6 0 -2.958018 2.949228 -1.120768 8 1 0 -2.009312 2.687914 -1.550990 9 6 0 -3.330212 -0.087203 1.325644 10 1 0 -3.417534 0.462105 2.244369 11 6 0 -3.597662 -1.373974 1.315370 12 1 0 -3.526712 -1.944468 0.409526 13 1 0 -3.896711 -1.888734 2.207995 14 6 0 -3.672143 3.907820 -1.667157 15 1 0 -3.324168 4.438937 -2.532036 16 1 0 -4.627011 4.182786 -1.262594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085328 0.000000 3 H 1.082139 1.758544 0.000000 4 C 1.552335 2.163643 2.163804 0.000000 5 H 2.163643 2.490909 3.050015 1.085328 0.000000 6 H 2.163804 3.050015 2.493121 1.082139 1.758544 7 C 1.524304 2.140185 2.132095 2.559903 2.786239 8 H 2.225163 2.737326 3.044779 2.728775 2.560180 9 C 2.559903 2.786239 2.785105 1.524304 2.140184 10 H 2.728775 2.560180 2.891892 2.225163 2.737326 11 C 3.744899 4.090233 3.829401 2.506381 3.018881 12 H 4.124224 4.671988 4.230801 2.736203 3.173410 13 H 4.592349 4.791077 4.582455 3.488154 3.966952 14 C 2.506381 3.018882 2.646741 3.744899 4.090233 15 H 3.488154 3.966953 3.704611 4.592349 4.791077 16 H 2.736203 3.173411 2.470264 4.124224 4.671988 6 7 8 9 10 6 H 0.000000 7 C 2.785104 0.000000 8 H 2.891892 1.073974 0.000000 9 C 2.132095 3.917062 4.209641 0.000000 10 H 3.044779 4.209641 4.619747 1.073974 0.000000 11 C 2.646741 5.003397 5.218985 1.314311 2.065592 12 H 2.470264 5.158824 5.254054 2.080220 3.028227 13 H 3.704611 5.947073 6.215943 2.084460 2.399454 14 C 3.829401 1.314311 2.065592 5.003397 5.218985 15 H 4.582455 2.084460 2.399454 5.947073 6.215943 16 H 4.230801 2.080220 3.028227 5.158825 5.254054 11 12 13 14 15 11 C 0.000000 12 H 1.072870 0.000000 13 H 1.072934 1.836980 0.000000 14 C 6.066165 6.211524 6.976193 0.000000 15 H 6.976192 7.031477 7.926860 1.072934 0.000000 16 H 6.211524 6.445919 7.031477 1.072870 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.623218 0.462639 0.206762 2 1 0 0.591909 1.095811 1.087699 3 1 0 0.595454 1.095147 -0.670841 4 6 0 -0.623218 -0.462639 0.206763 5 1 0 -0.591910 -1.095810 1.087700 6 1 0 -0.595454 -1.095147 -0.670840 7 6 0 1.932579 -0.317780 0.201834 8 1 0 1.936043 -1.259862 0.717480 9 6 0 -1.932579 0.317780 0.201834 10 1 0 -1.936043 1.259862 0.717479 11 6 0 -3.031428 -0.100163 -0.385759 12 1 0 -3.052853 -1.033227 -0.914892 13 1 0 -3.934433 0.478552 -0.356471 14 6 0 3.031428 0.100163 -0.385759 15 1 0 3.934433 -0.478553 -0.356471 16 1 0 3.052853 1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799305 1.2947870 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.3483134677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles Convg = 0.4364D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003165637 -0.001779237 -0.006124203 2 1 -0.000024008 -0.000215205 0.001337886 3 1 -0.001248024 0.000495553 0.002888565 4 6 -0.004424665 0.001358285 0.005410183 5 1 0.000948778 0.000524404 -0.000813462 6 1 0.002023522 -0.000236268 -0.002448755 7 6 -0.001456614 -0.004387920 0.004643648 8 1 0.002620190 -0.000784036 0.001223537 9 6 0.001051673 0.004252541 -0.004873276 10 1 0.001638150 0.002207754 0.001191416 11 6 -0.000968943 0.001353986 0.000439167 12 1 -0.000927611 -0.003118203 0.000345323 13 1 0.000184891 -0.001923276 -0.001019755 14 6 0.000596103 -0.001478662 -0.000650612 15 1 -0.001631019 0.001439797 0.000199648 16 1 -0.001548058 0.002290487 -0.001749310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006124203 RMS 0.002354373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004871733 RMS 0.001852887 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.607711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.57020024D-03. Quartic linear search produced a step of 0.05576. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.09426923 RMS(Int)= 0.00449442 Iteration 2 RMS(Cart)= 0.00590560 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00002093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R2 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R3 2.93349 -0.00431 0.00130 -0.01147 -0.01017 2.92332 R4 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R5 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R6 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R7 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R8 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R9 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R10 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R11 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R12 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 R13 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R14 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R15 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 A1 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A2 1.90135 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A3 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A4 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A5 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A6 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A7 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A8 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A9 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A10 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A11 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A12 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A13 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A14 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A15 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A16 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A17 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A18 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A19 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A20 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A21 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 A22 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A23 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A24 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 D1 -1.07833 -0.00046 -0.00174 -0.01278 -0.01452 -1.09286 D2 3.14105 0.00040 -0.00003 -0.00025 -0.00028 3.14077 D3 1.03513 -0.00070 -0.00067 -0.01693 -0.01760 1.01753 D4 3.14105 0.00040 -0.00003 -0.00025 -0.00028 3.14077 D5 1.07724 0.00127 0.00168 0.01229 0.01396 1.09121 D6 -1.02867 0.00017 0.00103 -0.00439 -0.00335 -1.03203 D7 1.03513 -0.00070 -0.00067 -0.01693 -0.01760 1.01754 D8 -1.02867 0.00017 0.00103 -0.00439 -0.00335 -1.03203 D9 -3.13459 -0.00093 0.00039 -0.02107 -0.02067 3.12793 D10 1.54151 -0.00117 -0.00163 -0.12809 -0.12971 1.41180 D11 -1.59616 -0.00095 -0.00141 -0.11635 -0.11780 -1.71395 D12 -2.68247 -0.00080 -0.00360 -0.12961 -0.13317 -2.81565 D13 0.46305 -0.00058 -0.00338 -0.11787 -0.12126 0.34178 D14 -0.57104 -0.00076 -0.00265 -0.12139 -0.12401 -0.69505 D15 2.57448 -0.00054 -0.00243 -0.10964 -0.11209 2.46239 D16 -0.57104 -0.00076 -0.00265 -0.12139 -0.12401 -0.69505 D17 2.57448 -0.00054 -0.00243 -0.10964 -0.11210 2.46239 D18 1.54151 -0.00117 -0.00163 -0.12809 -0.12971 1.41180 D19 -1.59616 -0.00095 -0.00141 -0.11635 -0.11780 -1.71395 D20 -2.68247 -0.00080 -0.00360 -0.12961 -0.13317 -2.81565 D21 0.46305 -0.00058 -0.00338 -0.11787 -0.12126 0.34178 D22 3.13177 -0.00043 -0.00055 -0.01438 -0.01497 3.11680 D23 -0.01348 -0.00028 -0.00075 -0.01032 -0.01111 -0.02458 D24 -0.00580 -0.00019 -0.00032 -0.00231 -0.00259 -0.00839 D25 3.13214 -0.00005 -0.00053 0.00176 0.00127 3.13342 D26 -0.01348 -0.00028 -0.00075 -0.01032 -0.01111 -0.02458 D27 3.13177 -0.00043 -0.00055 -0.01438 -0.01497 3.11680 D28 3.13214 -0.00005 -0.00053 0.00176 0.00127 3.13342 D29 -0.00580 -0.00019 -0.00032 -0.00230 -0.00259 -0.00839 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.363474 0.001800 NO RMS Displacement 0.094473 0.001200 NO Predicted change in Energy=-1.512844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.379503 2.167405 0.137759 2 1 0 -2.995558 2.645801 1.035853 3 1 0 -4.462222 2.162748 0.201533 4 6 0 -2.865686 0.709010 0.091527 5 1 0 -1.780101 0.721936 0.026822 6 1 0 -3.245377 0.224726 -0.801599 7 6 0 -2.947734 2.967777 -1.075207 8 1 0 -1.943613 2.790275 -1.420399 9 6 0 -3.281443 -0.086008 1.313573 10 1 0 -3.240477 0.440907 2.251447 11 6 0 -3.658959 -1.344700 1.291832 12 1 0 -3.719054 -1.900476 0.374139 13 1 0 -3.922659 -1.869492 2.190037 14 6 0 -3.701342 3.848289 -1.694941 15 1 0 -3.339658 4.405841 -2.537578 16 1 0 -4.710520 4.046566 -1.383646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087588 0.000000 3 H 1.084605 1.755144 0.000000 4 C 1.546953 2.158652 2.162033 0.000000 5 H 2.158652 2.489325 3.049629 1.087588 0.000000 6 H 2.162033 3.049629 2.498583 1.084605 1.755144 7 C 1.516017 2.136008 2.138179 2.543625 2.760731 8 H 2.208530 2.675936 3.060694 2.732728 2.529666 9 C 2.543625 2.760731 2.772684 1.516017 2.136008 10 H 2.732728 2.529666 2.942710 2.208530 2.675936 11 C 3.707406 4.053359 3.759810 2.507536 3.066161 12 H 4.088866 4.650800 4.134233 2.759986 3.279819 13 H 4.561075 4.751792 4.528160 3.488497 3.998194 14 C 2.507536 3.066161 2.648887 3.707406 4.053359 15 H 3.488497 3.998194 3.714074 4.561075 4.751792 16 H 2.759986 3.279819 2.474513 4.088866 4.650800 6 7 8 9 10 6 H 0.000000 7 C 2.772684 0.000000 8 H 2.942710 1.076533 0.000000 9 C 2.138179 3.891431 4.187768 0.000000 10 H 3.060694 4.187768 4.547949 1.076533 0.000000 11 C 2.648887 4.970530 5.234178 1.314266 2.069874 12 H 2.474513 5.137647 5.326884 2.089577 3.038979 13 H 3.714074 5.917049 6.218143 2.088100 2.409790 14 C 3.759810 1.314266 2.069874 4.970530 5.234178 15 H 4.528160 2.088100 2.409790 5.917049 6.218143 16 H 4.134233 2.089577 3.038979 5.137647 5.326885 11 12 13 14 15 11 C 0.000000 12 H 1.074550 0.000000 13 H 1.073181 1.827539 0.000000 14 C 5.990805 6.109804 6.916289 0.000000 15 H 6.916289 6.956412 7.878455 1.073181 0.000000 16 H 6.109804 6.280136 6.956412 1.074550 1.827539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.609575 0.476113 0.227162 2 1 0 0.556325 1.113412 1.106857 3 1 0 0.563902 1.114784 -0.648271 4 6 0 -0.609575 -0.476113 0.227162 5 1 0 -0.556325 -1.113412 1.106857 6 1 0 -0.563902 -1.114784 -0.648270 7 6 0 1.926109 -0.275520 0.236747 8 1 0 1.961218 -1.150905 0.862360 9 6 0 -1.926110 0.275520 0.236747 10 1 0 -1.961218 1.150905 0.862360 11 6 0 -2.994280 -0.082001 -0.440370 12 1 0 -2.994464 -0.945100 -1.080461 13 1 0 -3.910675 0.473424 -0.381715 14 6 0 2.994280 0.082000 -0.440370 15 1 0 3.910675 -0.473424 -0.381715 16 1 0 2.994464 0.945100 -1.080462 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7691524 1.3101221 1.3011824 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.8816121425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690286310 A.U. after 12 cycles Convg = 0.3001D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673522 0.000167937 -0.002186400 2 1 0.000195570 -0.000362163 0.000006446 3 1 0.000285022 0.000598772 0.001242911 4 6 -0.001917937 -0.001034379 0.000716742 5 1 -0.000086540 0.000398623 0.000055379 6 1 0.001375484 -0.000043598 -0.000301211 7 6 0.001027922 -0.002451490 0.003146571 8 1 0.000773027 0.000522610 0.000785370 9 6 0.001752524 0.003381105 -0.001569738 10 1 0.001170808 0.000127293 0.000317005 11 6 -0.001503594 -0.001264936 -0.000147395 12 1 -0.000167142 -0.000573541 0.000296557 13 1 -0.000316346 -0.000422856 -0.000243824 14 6 -0.001301069 0.000327235 -0.001443159 15 1 -0.000515246 0.000144817 -0.000227786 16 1 -0.000098962 0.000484572 -0.000447467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381105 RMS 0.001127991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002738058 RMS 0.000774399 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.12D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00122 0.00237 0.00237 0.01256 0.01312 Eigenvalues --- 0.02681 0.02681 0.02682 0.02764 0.03999 Eigenvalues --- 0.04018 0.05330 0.05347 0.09131 0.09269 Eigenvalues --- 0.12695 0.12722 0.15886 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16522 0.21059 0.21980 Eigenvalues --- 0.22000 0.23533 0.27413 0.28519 0.30571 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.37948 Eigenvalues --- 0.53930 0.599021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30985591D-03. Quartic linear search produced a step of 1.35450. Iteration 1 RMS(Cart)= 0.15696147 RMS(Int)= 0.04985539 Iteration 2 RMS(Cart)= 0.09204315 RMS(Int)= 0.00397922 Iteration 3 RMS(Cart)= 0.00588656 RMS(Int)= 0.00003443 Iteration 4 RMS(Cart)= 0.00001660 RMS(Int)= 0.00003330 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R2 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R3 2.92332 -0.00041 -0.01378 0.01019 -0.00359 2.91973 R4 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R5 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R6 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R7 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R8 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R9 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R10 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R11 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R12 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 R13 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R14 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R15 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 A1 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A2 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A3 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A4 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A5 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A6 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A7 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A8 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A9 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A10 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A11 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A12 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A13 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A14 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A15 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A16 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A17 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A18 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A19 2.12414 0.00054 0.01870 -0.00740 0.01127 2.13542 A20 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A21 2.03545 -0.00081 -0.02685 0.00880 -0.01806 2.01740 A22 2.12359 0.00028 0.00816 -0.00140 0.00675 2.13033 A23 2.12414 0.00054 0.01870 -0.00740 0.01127 2.13542 A24 2.03545 -0.00081 -0.02685 0.00880 -0.01806 2.01740 D1 -1.09286 -0.00006 -0.01967 -0.00265 -0.02233 -1.11519 D2 3.14077 0.00016 -0.00038 -0.00771 -0.00810 3.13267 D3 1.01753 -0.00025 -0.02384 -0.00417 -0.02799 0.98954 D4 3.14077 0.00016 -0.00038 -0.00771 -0.00810 3.13267 D5 1.09121 0.00037 0.01891 -0.01277 0.00613 1.09734 D6 -1.03203 -0.00003 -0.00454 -0.00923 -0.01376 -1.04579 D7 1.01754 -0.00025 -0.02384 -0.00417 -0.02799 0.98954 D8 -1.03203 -0.00003 -0.00454 -0.00923 -0.01376 -1.04579 D9 3.12793 -0.00044 -0.02800 -0.00568 -0.03366 3.09427 D10 1.41180 -0.00070 -0.17569 -0.12347 -0.29917 1.11263 D11 -1.71395 -0.00087 -0.15955 -0.16298 -0.32253 -2.03648 D12 -2.81565 -0.00065 -0.18039 -0.12486 -0.30526 -3.12091 D13 0.34178 -0.00082 -0.16425 -0.16437 -0.32862 0.01317 D14 -0.69505 -0.00064 -0.16797 -0.12608 -0.29405 -0.98909 D15 2.46239 -0.00081 -0.15183 -0.16558 -0.31740 2.14498 D16 -0.69505 -0.00064 -0.16797 -0.12608 -0.29405 -0.98909 D17 2.46239 -0.00081 -0.15183 -0.16558 -0.31740 2.14498 D18 1.41180 -0.00070 -0.17569 -0.12347 -0.29917 1.11263 D19 -1.71395 -0.00087 -0.15955 -0.16298 -0.32253 -2.03648 D20 -2.81565 -0.00065 -0.18039 -0.12486 -0.30526 -3.12091 D21 0.34178 -0.00082 -0.16425 -0.16437 -0.32862 0.01317 D22 3.11680 0.00026 -0.02028 0.04315 0.02288 3.13968 D23 -0.02458 0.00012 -0.01504 0.02802 0.01298 -0.01160 D24 -0.00839 0.00009 -0.00351 0.00214 -0.00137 -0.00976 D25 3.13342 -0.00005 0.00172 -0.01298 -0.01127 3.12215 D26 -0.02458 0.00012 -0.01504 0.02802 0.01298 -0.01160 D27 3.11680 0.00026 -0.02027 0.04314 0.02288 3.13968 D28 3.13342 -0.00005 0.00172 -0.01298 -0.01127 3.12215 D29 -0.00839 0.00009 -0.00351 0.00214 -0.00137 -0.00976 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.852551 0.001800 NO RMS Displacement 0.242755 0.001200 NO Predicted change in Energy=-2.325363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345269 2.174816 0.207958 2 1 0 -2.967963 2.616189 1.129452 3 1 0 -4.427077 2.139286 0.291845 4 6 0 -2.793149 0.737297 0.081878 5 1 0 -1.708943 0.784564 -0.010774 6 1 0 -3.170967 0.284817 -0.829781 7 6 0 -2.934209 3.037075 -0.955427 8 1 0 -1.869868 3.105491 -1.116295 9 6 0 -3.148989 -0.106500 1.276580 10 1 0 -2.823647 0.289709 2.225555 11 6 0 -3.810737 -1.243610 1.236972 12 1 0 -4.170204 -1.668443 0.316795 13 1 0 -4.034574 -1.803979 2.125079 14 6 0 -3.757589 3.677649 -1.758054 15 1 0 -3.404735 4.281153 -2.572994 16 1 0 -4.825985 3.625091 -1.647637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089184 0.000000 3 H 1.085636 1.748724 0.000000 4 C 1.545055 2.158288 2.163187 0.000000 5 H 2.158288 2.498019 3.052065 1.089184 0.000000 6 H 2.163187 3.052065 2.504977 1.085636 1.748724 7 C 1.505300 2.127206 2.142514 2.526832 2.732664 8 H 2.190117 2.547275 3.075017 2.810056 2.575807 9 C 2.526832 2.732664 2.765278 1.505300 2.127206 10 H 2.810056 2.575807 3.119480 2.190117 2.547275 11 C 3.600161 3.952199 3.566107 2.508729 3.176145 12 H 3.932303 4.523701 3.816465 2.781915 3.490323 13 H 4.470044 4.654763 4.366250 3.489110 4.083011 14 C 2.508729 3.176145 2.648936 3.600162 3.952199 15 H 3.489110 4.083011 3.720226 4.470044 4.654763 16 H 2.781915 3.490323 2.475548 3.932303 4.523701 6 7 8 9 10 6 H 0.000000 7 C 2.765278 0.000000 8 H 3.119480 1.078602 0.000000 9 C 2.142514 3.861353 4.204627 0.000000 10 H 3.075017 4.204627 4.472839 1.078602 0.000000 11 C 2.648936 4.888678 5.312205 1.316244 2.074297 12 H 2.475548 5.028731 5.489604 2.098508 3.048104 13 H 3.720226 5.842612 6.268601 2.094193 2.420736 14 C 3.566107 1.316244 2.074297 4.888678 5.312205 15 H 4.366250 2.094193 2.420736 5.842612 6.268601 16 H 3.816465 2.098508 3.048104 5.028731 5.489604 11 12 13 14 15 11 C 0.000000 12 H 1.075372 0.000000 13 H 1.073708 1.818421 0.000000 14 C 5.761232 5.749430 6.723368 0.000000 15 H 6.723368 6.658417 7.713456 1.073708 0.000000 16 H 5.749430 5.684237 6.658417 1.075372 1.818421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.573924 -0.285257 -0.517117 2 1 0 -0.469498 -1.160152 -1.157409 3 1 0 -0.484123 0.588509 -1.155142 4 6 0 0.573924 -0.285257 0.517117 5 1 0 0.469497 -1.160152 1.157409 6 1 0 0.484123 0.588509 1.155142 7 6 0 -1.925195 -0.318313 0.145378 8 1 0 -2.083225 -1.150210 0.813477 9 6 0 1.925195 -0.318313 -0.145378 10 1 0 2.083225 -1.150209 -0.813478 11 6 0 2.880494 0.570719 0.026447 12 1 0 2.762445 1.425471 0.668233 13 1 0 3.827548 0.493486 -0.473527 14 6 0 -2.880494 0.570719 -0.026447 15 1 0 -3.827548 0.493486 0.473527 16 1 0 -2.762445 1.425472 -0.668232 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3421934 1.3823834 1.3533220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.9158505514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692240377 A.U. after 13 cycles Convg = 0.3120D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003642027 0.002185762 0.003482435 2 1 0.000296554 -0.000844375 -0.000740074 3 1 0.000977133 -0.000143976 -0.000921190 4 6 0.002335596 -0.002622532 -0.004223323 5 1 -0.000862293 0.000655215 0.000419255 6 1 -0.000409841 0.000333642 0.001242901 7 6 0.001921859 0.000823466 -0.001810788 8 1 -0.000947487 0.001143954 -0.000030697 9 6 -0.000288998 -0.000277550 0.002736792 10 1 0.000134827 -0.001415647 -0.000430165 11 6 -0.001839952 -0.000505195 -0.000366947 12 1 0.001398639 0.000963340 -0.000384851 13 1 0.000467113 0.000884302 0.000527386 14 6 -0.001253329 -0.000529040 -0.001387315 15 1 0.001014481 -0.000388937 0.000312846 16 1 0.000697726 -0.000262430 0.001573737 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223323 RMS 0.001461817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002219543 RMS 0.000823093 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.40D-01 RLast= 1.08D+00 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00172 0.00237 0.00238 0.01266 0.01335 Eigenvalues --- 0.02681 0.02682 0.02728 0.02753 0.04004 Eigenvalues --- 0.04070 0.05332 0.05427 0.09078 0.09237 Eigenvalues --- 0.12696 0.12698 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.17160 0.21600 0.21939 Eigenvalues --- 0.22000 0.23378 0.27626 0.28519 0.30998 Eigenvalues --- 0.37188 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37326 0.38176 Eigenvalues --- 0.53930 0.604121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.27067062D-04. Quartic linear search produced a step of 0.14738. Iteration 1 RMS(Cart)= 0.07358578 RMS(Int)= 0.00271988 Iteration 2 RMS(Cart)= 0.00368532 RMS(Int)= 0.00002861 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00002834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R2 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R3 2.91973 0.00222 -0.00053 0.00595 0.00543 2.92516 R4 2.84460 0.00188 -0.00298 0.00690 0.00392 2.84852 R5 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R6 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R7 2.84460 0.00188 -0.00298 0.00690 0.00392 2.84852 R8 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R9 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R10 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R11 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R12 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 R13 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R14 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R15 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 A1 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A2 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A3 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A4 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A5 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A6 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A7 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A8 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A9 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A10 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A11 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A12 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A13 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A14 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A15 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A16 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A17 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A18 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A19 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A20 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A21 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 A22 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A23 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A24 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 D1 -1.11519 0.00006 -0.00329 -0.01488 -0.01817 -1.13336 D2 3.13267 -0.00027 -0.00119 -0.02153 -0.02271 3.10996 D3 0.98954 0.00023 -0.00413 -0.01067 -0.01481 0.97473 D4 3.13267 -0.00027 -0.00119 -0.02153 -0.02271 3.10996 D5 1.09734 -0.00061 0.00090 -0.02817 -0.02725 1.07009 D6 -1.04579 -0.00011 -0.00203 -0.01732 -0.01934 -1.06514 D7 0.98954 0.00023 -0.00413 -0.01067 -0.01481 0.97473 D8 -1.04579 -0.00011 -0.00203 -0.01732 -0.01934 -1.06514 D9 3.09427 0.00039 -0.00496 -0.00646 -0.01144 3.08283 D10 1.11263 -0.00052 -0.04409 -0.06097 -0.10508 1.00755 D11 -2.03648 -0.00048 -0.04753 -0.04908 -0.09661 -2.13309 D12 -3.12091 0.00012 -0.04499 -0.04961 -0.09461 3.06767 D13 0.01317 0.00016 -0.04843 -0.03772 -0.08614 -0.07297 D14 -0.98909 -0.00036 -0.04334 -0.06118 -0.10452 -1.09361 D15 2.14498 -0.00033 -0.04678 -0.04928 -0.09604 2.04894 D16 -0.98909 -0.00036 -0.04334 -0.06118 -0.10452 -1.09361 D17 2.14498 -0.00033 -0.04678 -0.04928 -0.09604 2.04894 D18 1.11263 -0.00052 -0.04409 -0.06097 -0.10508 1.00755 D19 -2.03648 -0.00048 -0.04753 -0.04908 -0.09661 -2.13309 D20 -3.12091 0.00012 -0.04499 -0.04961 -0.09461 3.06767 D21 0.01317 0.00016 -0.04843 -0.03772 -0.08614 -0.07297 D22 3.13968 0.00006 0.00337 -0.00758 -0.00419 3.13550 D23 -0.01160 0.00063 0.00191 0.01869 0.02062 0.00902 D24 -0.00976 0.00011 -0.00020 0.00488 0.00466 -0.00510 D25 3.12215 0.00067 -0.00166 0.03114 0.02947 -3.13157 D26 -0.01160 0.00063 0.00191 0.01869 0.02062 0.00902 D27 3.13968 0.00006 0.00337 -0.00758 -0.00419 3.13550 D28 3.12215 0.00067 -0.00166 0.03114 0.02946 -3.13157 D29 -0.00976 0.00011 -0.00020 0.00488 0.00466 -0.00510 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.254911 0.001800 NO RMS Displacement 0.073405 0.001200 NO Predicted change in Energy=-2.961191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.341032 2.176116 0.227489 2 1 0 -2.970137 2.601533 1.157835 3 1 0 -4.421750 2.125872 0.302268 4 6 0 -2.775413 0.743343 0.074809 5 1 0 -1.694181 0.803428 -0.032018 6 1 0 -3.166872 0.301381 -0.834861 7 6 0 -2.932730 3.057536 -0.925145 8 1 0 -1.872054 3.219682 -1.027365 9 6 0 -3.114897 -0.115068 1.266470 10 1 0 -2.700873 0.215835 2.205011 11 6 0 -3.856259 -1.201270 1.228867 12 1 0 -4.280650 -1.570862 0.312982 13 1 0 -4.061919 -1.778920 2.110040 14 6 0 -3.762245 3.618532 -1.778406 15 1 0 -3.415754 4.243268 -2.579712 16 1 0 -4.827139 3.490198 -1.707113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088157 0.000000 3 H 1.084467 1.750836 0.000000 4 C 1.547926 2.159568 2.161839 0.000000 5 H 2.159568 2.505393 3.049630 1.088157 0.000000 6 H 2.161839 3.049630 2.489287 1.084467 1.750836 7 C 1.507374 2.132637 2.142830 2.525895 2.722624 8 H 2.195810 2.522497 3.076572 2.857114 2.619282 9 C 2.525895 2.722624 2.767555 1.507374 2.132637 10 H 2.857114 2.619282 3.198451 2.195810 2.522497 11 C 3.560190 3.905326 3.499748 2.506312 3.206748 12 H 3.863940 4.454223 3.699441 2.770922 3.527903 13 H 4.439143 4.613790 4.317976 3.486987 4.106473 14 C 2.506312 3.206748 2.644274 3.560190 3.905326 15 H 3.486987 4.106473 3.714997 4.439143 4.613790 16 H 2.770922 3.527904 2.462385 3.863940 4.454223 6 7 8 9 10 6 H 0.000000 7 C 2.767555 0.000000 8 H 3.198452 1.077856 0.000000 9 C 2.142830 3.860282 4.234017 0.000000 10 H 3.076572 4.234016 4.489798 1.077856 0.000000 11 C 2.644274 4.861080 5.345322 1.315624 2.072671 12 H 2.462385 4.977139 5.526950 2.094626 3.044300 13 H 3.714997 5.820543 6.294827 2.092096 2.416716 14 C 3.499748 1.315624 2.072671 4.861080 5.345322 15 H 4.317976 2.092096 2.416716 5.820543 6.294827 16 H 3.699441 2.094626 3.044300 4.977139 5.526950 11 12 13 14 15 11 C 0.000000 12 H 1.074966 0.000000 13 H 1.073518 1.822238 0.000000 14 C 5.681815 5.618938 6.659002 0.000000 15 H 6.659002 6.551323 7.660160 1.073518 0.000000 16 H 5.618938 5.476656 6.551322 1.074966 1.822238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.561879 -0.297452 -0.532269 2 1 0 -0.435588 -1.166729 -1.174526 3 1 0 -0.460932 0.583827 -1.156148 4 6 0 0.561879 -0.297452 0.532269 5 1 0 0.435588 -1.166729 1.174527 6 1 0 0.460932 0.583828 1.156148 7 6 0 -1.927281 -0.338648 0.105035 8 1 0 -2.137287 -1.221438 0.686715 9 6 0 1.927281 -0.338648 -0.105034 10 1 0 2.137287 -1.221438 -0.686715 11 6 0 2.840905 0.601716 0.003934 12 1 0 2.675887 1.493236 0.581439 13 1 0 3.801362 0.517411 -0.468142 14 6 0 -2.840905 0.601716 -0.003934 15 1 0 -3.801362 0.517411 0.468141 16 1 0 -2.675887 1.493236 -0.581439 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7480816 1.4092654 1.3694468 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.2159887031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692530360 A.U. after 12 cycles Convg = 0.2175D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001557485 0.001178012 0.001347696 2 1 0.000057205 -0.000238003 -0.000642876 3 1 0.000419062 -0.000022395 -0.000516831 4 6 0.001000322 -0.001364316 -0.001663677 5 1 -0.000597110 0.000057495 0.000336683 6 1 -0.000253758 0.000077663 0.000610576 7 6 0.001199836 0.001341458 0.000559280 8 1 -0.000482817 -0.000272424 -0.000412565 9 6 0.001542599 -0.000424536 0.000996000 10 1 -0.000644389 -0.000104450 -0.000226693 11 6 -0.000245650 -0.001382644 -0.000390279 12 1 0.000112666 0.000721194 -0.000051681 13 1 -0.000253454 0.000604442 0.000293242 14 6 -0.001050931 0.000949190 -0.000344997 15 1 0.000413823 -0.000550853 -0.000202309 16 1 0.000340082 -0.000569833 0.000308431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663677 RMS 0.000756944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001931186 RMS 0.000443447 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.79D-01 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00237 0.00238 0.01262 0.01488 Eigenvalues --- 0.02652 0.02681 0.02682 0.03450 0.04001 Eigenvalues --- 0.04057 0.05243 0.05355 0.09003 0.09182 Eigenvalues --- 0.12612 0.12649 0.15034 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16074 0.20451 0.21946 Eigenvalues --- 0.22000 0.23285 0.27376 0.28519 0.29946 Eigenvalues --- 0.36792 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37256 0.37622 Eigenvalues --- 0.53930 0.603231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82376445D-04. Quartic linear search produced a step of 0.13874. Iteration 1 RMS(Cart)= 0.04117566 RMS(Int)= 0.00073895 Iteration 2 RMS(Cart)= 0.00123457 RMS(Int)= 0.00004455 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R2 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R3 2.92516 0.00193 0.00075 0.00649 0.00725 2.93240 R4 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R5 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R6 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R7 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R8 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R9 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R10 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R11 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R12 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 R13 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R14 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R15 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 A1 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A2 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A3 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A4 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A5 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A6 1.94641 0.00027 -0.00082 -0.00202 -0.00285 1.94356 A7 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A8 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A9 1.94641 0.00027 -0.00082 -0.00202 -0.00285 1.94356 A10 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A11 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A12 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A13 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A14 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A15 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A16 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A17 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A18 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A19 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A20 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A21 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 A22 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A23 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A24 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 D1 -1.13336 0.00012 -0.00252 -0.00265 -0.00517 -1.13853 D2 3.10996 -0.00009 -0.00315 -0.00686 -0.01001 3.09995 D3 0.97473 0.00015 -0.00205 -0.00102 -0.00308 0.97166 D4 3.10996 -0.00009 -0.00315 -0.00686 -0.01001 3.09995 D5 1.07009 -0.00030 -0.00378 -0.01107 -0.01484 1.05524 D6 -1.06514 -0.00007 -0.00268 -0.00523 -0.00791 -1.07305 D7 0.97473 0.00015 -0.00205 -0.00102 -0.00308 0.97166 D8 -1.06514 -0.00007 -0.00268 -0.00523 -0.00791 -1.07305 D9 3.08283 0.00017 -0.00159 0.00061 -0.00098 3.08185 D10 1.00755 0.00017 -0.01458 -0.01347 -0.02804 0.97950 D11 -2.13309 -0.00028 -0.01340 -0.04480 -0.05822 -2.19131 D12 3.06767 0.00027 -0.01313 -0.00791 -0.02103 3.04664 D13 -0.07297 -0.00018 -0.01195 -0.03924 -0.05120 -0.12417 D14 -1.09361 0.00013 -0.01450 -0.01397 -0.02846 -1.12207 D15 2.04894 -0.00032 -0.01333 -0.04530 -0.05863 1.99031 D16 -1.09361 0.00013 -0.01450 -0.01397 -0.02846 -1.12207 D17 2.04894 -0.00032 -0.01333 -0.04530 -0.05863 1.99031 D18 1.00755 0.00017 -0.01458 -0.01347 -0.02805 0.97950 D19 -2.13309 -0.00028 -0.01340 -0.04480 -0.05822 -2.19131 D20 3.06767 0.00027 -0.01313 -0.00791 -0.02103 3.04664 D21 -0.07297 -0.00018 -0.01195 -0.03924 -0.05120 -0.12417 D22 3.13550 0.00074 -0.00058 0.03376 0.03316 -3.11453 D23 0.00902 -0.00002 0.00286 0.01000 0.01284 0.02186 D24 -0.00510 0.00027 0.00065 0.00116 0.00182 -0.00328 D25 -3.13157 -0.00049 0.00409 -0.02260 -0.01850 3.13311 D26 0.00902 -0.00002 0.00286 0.01000 0.01284 0.02186 D27 3.13550 0.00074 -0.00058 0.03376 0.03316 -3.11453 D28 -3.13157 -0.00049 0.00409 -0.02260 -0.01850 3.13311 D29 -0.00510 0.00027 0.00065 0.00116 0.00182 -0.00328 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.153516 0.001800 NO RMS Displacement 0.041110 0.001200 NO Predicted change in Energy=-9.701162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334271 2.178916 0.244808 2 1 0 -2.965104 2.593951 1.179033 3 1 0 -4.413800 2.117462 0.315512 4 6 0 -2.757731 0.748716 0.071352 5 1 0 -1.678954 0.817784 -0.041726 6 1 0 -3.157173 0.315692 -0.838095 7 6 0 -2.933913 3.075648 -0.901186 8 1 0 -1.878381 3.269823 -0.992373 9 6 0 -3.087957 -0.124569 1.257118 10 1 0 -2.652294 0.179821 2.193982 11 6 0 -3.875251 -1.178426 1.216075 12 1 0 -4.333957 -1.507623 0.301667 13 1 0 -4.098043 -1.753257 2.094703 14 6 0 -3.769217 3.587007 -1.780339 15 1 0 -3.430197 4.200698 -2.593052 16 1 0 -4.827662 3.408961 -1.726327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086883 0.000000 3 H 1.083586 1.752549 0.000000 4 C 1.551760 2.162141 2.162324 0.000000 5 H 2.162141 2.509821 3.048961 1.086883 0.000000 6 H 2.162324 3.048961 2.481189 1.083586 1.752549 7 C 1.509210 2.135490 2.142087 2.528139 2.722415 8 H 2.200071 2.520472 3.076825 2.874153 2.637422 9 C 2.528139 2.722415 2.769690 1.509210 2.135490 10 H 2.874153 2.637422 3.222733 2.200071 2.520472 11 C 3.536631 3.880794 3.458891 2.504619 3.223451 12 H 3.820101 4.412079 3.625990 2.761992 3.546051 13 H 4.412193 4.584781 4.271731 3.485721 4.126327 14 C 2.504619 3.223451 2.639629 3.536631 3.880794 15 H 3.485721 4.126327 3.710403 4.412193 4.584781 16 H 2.761992 3.546051 2.451195 3.820101 4.412078 6 7 8 9 10 6 H 0.000000 7 C 2.769690 0.000000 8 H 3.222732 1.077111 0.000000 9 C 2.142087 3.863081 4.247963 0.000000 10 H 3.076825 4.247963 4.505543 1.077111 0.000000 11 C 2.639629 4.844177 5.352724 1.316104 2.072862 12 H 2.451195 4.940987 5.525250 2.092424 3.042418 13 H 3.710403 5.800765 6.299863 2.091518 2.415954 14 C 3.458891 1.316104 2.072862 4.844177 5.352724 15 H 4.271731 2.091518 2.415954 5.800765 6.299863 16 H 3.625990 2.092424 3.042418 4.940987 5.525250 11 12 13 14 15 11 C 0.000000 12 H 1.074674 0.000000 13 H 1.073338 1.825094 0.000000 14 C 5.630194 5.532534 6.606247 0.000000 15 H 6.606246 6.463831 7.607276 1.073338 0.000000 16 H 5.532534 5.341283 6.463831 1.074674 1.825094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.554830 -0.308930 -0.542360 2 1 0 -0.417229 -1.175703 -1.183520 3 1 0 -0.446157 0.576416 -1.157592 4 6 0 0.554830 -0.308930 0.542360 5 1 0 0.417229 -1.175703 1.183520 6 1 0 0.446157 0.576416 1.157591 7 6 0 -1.929961 -0.350913 0.078097 8 1 0 -2.161543 -1.243577 0.634594 9 6 0 1.929961 -0.350913 -0.078097 10 1 0 2.161544 -1.243577 -0.634594 11 6 0 2.815091 0.620412 -0.005963 12 1 0 2.616854 1.528614 0.533291 13 1 0 3.772422 0.550835 -0.486306 14 6 0 -2.815091 0.620412 0.005962 15 1 0 -3.772422 0.550835 0.486306 16 1 0 -2.616854 1.528614 -0.533292 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3381163 1.4267113 1.3807531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.3652160636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692586865 A.U. after 10 cycles Convg = 0.7088D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030446 0.000731358 0.000343348 2 1 -0.000080405 -0.000022783 0.000024458 3 1 -0.000014098 0.000058095 0.000002117 4 6 0.000600817 -0.000540653 -0.000019878 5 1 -0.000023059 -0.000011810 -0.000083131 6 1 0.000023203 -0.000055052 0.000003046 7 6 0.000015211 -0.000860652 -0.000408176 8 1 -0.000097770 0.000213230 0.000212383 9 6 -0.000718438 0.000625511 0.000009348 10 1 0.000228866 -0.000169387 -0.000138028 11 6 -0.000339836 0.000265378 0.000067820 12 1 0.000202744 -0.000119886 0.000020859 13 1 0.000235987 -0.000269891 -0.000068248 14 6 0.000043129 -0.000364585 -0.000236095 15 1 -0.000086625 0.000319834 0.000152957 16 1 0.000040721 0.000201293 0.000117219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860652 RMS 0.000292414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456101 RMS 0.000142440 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.82D-01 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00237 0.00240 0.01261 0.01629 Eigenvalues --- 0.02677 0.02681 0.02681 0.03881 0.04050 Eigenvalues --- 0.04089 0.05185 0.05369 0.08963 0.09123 Eigenvalues --- 0.12459 0.12622 0.14364 0.15996 0.16000 Eigenvalues --- 0.16000 0.16023 0.16035 0.20256 0.21955 Eigenvalues --- 0.22001 0.23266 0.27462 0.28519 0.29367 Eigenvalues --- 0.36577 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37262 0.37556 Eigenvalues --- 0.53930 0.602891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04843502D-05. Quartic linear search produced a step of -0.28900. Iteration 1 RMS(Cart)= 0.01176910 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00013180 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 -0.00001 0.00070 -0.00083 -0.00013 2.05378 R2 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R3 2.93240 0.00036 -0.00209 0.00349 0.00140 2.93380 R4 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R5 2.05391 -0.00001 0.00070 -0.00083 -0.00013 2.05378 R6 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R7 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R8 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R9 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R10 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R11 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R12 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 R13 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R14 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R15 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 A1 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A2 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A3 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A4 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A5 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A6 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A7 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A8 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A9 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A10 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A11 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A12 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A13 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A14 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A15 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A16 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A17 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A18 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A19 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A20 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A21 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 A22 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A23 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A24 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 D1 -1.13853 -0.00001 0.00150 0.00505 0.00655 -1.13199 D2 3.09995 -0.00002 0.00289 0.00328 0.00617 3.10612 D3 0.97166 0.00004 0.00089 0.00630 0.00719 0.97885 D4 3.09995 -0.00002 0.00289 0.00328 0.00617 3.10612 D5 1.05524 -0.00004 0.00429 0.00152 0.00580 1.06105 D6 -1.07305 0.00003 0.00229 0.00453 0.00682 -1.06623 D7 0.97166 0.00004 0.00089 0.00630 0.00719 0.97885 D8 -1.07305 0.00003 0.00229 0.00453 0.00682 -1.06623 D9 3.08185 0.00010 0.00028 0.00755 0.00784 3.08968 D10 0.97950 -0.00012 0.00810 -0.00224 0.00586 0.98536 D11 -2.19131 0.00017 0.01682 0.00122 0.01805 -2.17326 D12 3.04664 -0.00013 0.00608 -0.00100 0.00508 3.05171 D13 -0.12417 0.00016 0.01480 0.00246 0.01726 -0.10691 D14 -1.12207 -0.00012 0.00822 -0.00318 0.00504 -1.11703 D15 1.99031 0.00017 0.01694 0.00028 0.01722 2.00753 D16 -1.12207 -0.00012 0.00822 -0.00318 0.00504 -1.11703 D17 1.99031 0.00017 0.01694 0.00028 0.01722 2.00753 D18 0.97950 -0.00012 0.00811 -0.00224 0.00586 0.98536 D19 -2.19131 0.00017 0.01682 0.00122 0.01805 -2.17326 D20 3.04664 -0.00013 0.00608 -0.00100 0.00508 3.05171 D21 -0.12417 0.00016 0.01480 0.00246 0.01726 -0.10691 D22 -3.11453 -0.00046 -0.00958 -0.00318 -0.01276 -3.12729 D23 0.02186 0.00005 -0.00371 -0.00005 -0.00376 0.01810 D24 -0.00328 -0.00016 -0.00053 0.00043 -0.00011 -0.00339 D25 3.13311 0.00034 0.00535 0.00356 0.00890 -3.14118 D26 0.02186 0.00005 -0.00371 -0.00005 -0.00376 0.01810 D27 -3.11453 -0.00046 -0.00958 -0.00318 -0.01276 -3.12729 D28 3.13311 0.00034 0.00535 0.00356 0.00890 -3.14118 D29 -0.00328 -0.00016 -0.00053 0.00043 -0.00011 -0.00339 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.035499 0.001800 NO RMS Displacement 0.011762 0.001200 NO Predicted change in Energy=-1.655989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332198 2.180549 0.241436 2 1 0 -2.961004 2.600565 1.172547 3 1 0 -4.411785 2.122515 0.313777 4 6 0 -2.758817 0.747412 0.075284 5 1 0 -1.679381 0.812399 -0.033157 6 1 0 -3.155392 0.311908 -0.834207 7 6 0 -2.932429 3.069578 -0.910607 8 1 0 -1.876402 3.257058 -1.008081 9 6 0 -3.097657 -0.121246 1.261880 10 1 0 -2.669897 0.187363 2.200829 11 6 0 -3.873159 -1.183760 1.216393 12 1 0 -4.317068 -1.521688 0.298018 13 1 0 -4.093996 -1.761900 2.093402 14 6 0 -3.770627 3.592570 -1.780270 15 1 0 -3.433659 4.209537 -2.591420 16 1 0 -4.830436 3.427747 -1.714671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086814 0.000000 3 H 1.083563 1.752364 0.000000 4 C 1.552500 2.163109 2.163352 0.000000 5 H 2.163109 2.508748 3.050049 1.086814 0.000000 6 H 2.163351 3.050049 2.484892 1.083563 1.752364 7 C 1.509102 2.135490 2.141153 2.528750 2.726703 8 H 2.199887 2.522396 3.076144 2.872396 2.639253 9 C 2.528750 2.726703 2.767724 1.509102 2.135490 10 H 2.872396 2.639253 3.215580 2.199887 2.522396 11 C 3.544257 3.892951 3.469336 2.504659 3.218491 12 H 3.831414 4.426814 3.645468 2.761625 3.537659 13 H 4.421881 4.600299 4.284477 3.485994 4.120635 14 C 2.504659 3.218491 2.637646 3.544258 3.892951 15 H 3.485994 4.120635 3.708444 4.421881 4.600299 16 H 2.761625 3.537659 2.448163 3.831414 4.426814 6 7 8 9 10 6 H 0.000000 7 C 2.767724 0.000000 8 H 3.215580 1.076960 0.000000 9 C 2.141153 3.863723 4.249367 0.000000 10 H 3.076144 4.249367 4.511071 1.076960 0.000000 11 C 2.637646 4.847679 5.353148 1.316210 2.072904 12 H 2.448163 4.945475 5.522604 2.092184 3.042157 13 H 3.708444 5.806591 6.302925 2.091858 2.416449 14 C 3.469336 1.316210 2.072904 4.847679 5.353148 15 H 4.284477 2.091858 2.416449 5.806591 6.302925 16 H 3.645468 2.092184 3.042157 4.945475 5.522604 11 12 13 14 15 11 C 0.000000 12 H 1.074553 0.000000 13 H 1.073387 1.825067 0.000000 14 C 5.639488 5.547388 6.616665 0.000000 15 H 6.616665 6.478905 7.618508 1.073387 0.000000 16 H 5.547388 5.367623 6.478905 1.074553 1.825067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.558006 -0.310373 0.539623 2 1 0 0.426274 -1.178754 1.179722 3 1 0 0.451322 0.573292 1.157575 4 6 0 -0.558006 -0.310373 -0.539623 5 1 0 -0.426274 -1.178754 -1.179722 6 1 0 -0.451322 0.573292 -1.157575 7 6 0 1.929849 -0.346847 -0.088154 8 1 0 2.159139 -1.235076 -0.652350 9 6 0 -1.929849 -0.346847 0.088154 10 1 0 -2.159139 -1.235076 0.652351 11 6 0 -2.819743 0.619152 0.002449 12 1 0 -2.626503 1.519312 -0.551658 13 1 0 -3.779015 0.549634 0.479026 14 6 0 2.819743 0.619152 -0.002449 15 1 0 3.779015 0.549633 -0.479026 16 1 0 2.626503 1.519312 0.551657 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3851890 1.4229674 1.3780060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.2948534869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692601837 A.U. after 13 cycles Convg = 0.2238D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056268 0.000064765 -0.000248323 2 1 0.000039757 -0.000020307 0.000022127 3 1 -0.000031901 -0.000065368 0.000038059 4 6 -0.000144039 -0.000094110 0.000198546 5 1 0.000023751 0.000041540 0.000013889 6 1 -0.000012989 0.000050360 -0.000063516 7 6 -0.000137467 0.000064272 0.000070679 8 1 0.000051753 -0.000044394 -0.000022149 9 6 0.000031563 -0.000099671 -0.000130732 10 1 -0.000017774 0.000055750 0.000041416 11 6 0.000156867 0.000114802 0.000024886 12 1 -0.000056278 -0.000023535 0.000007654 13 1 -0.000037678 0.000000156 -0.000019082 14 6 0.000135255 -0.000017142 0.000140775 15 1 -0.000029920 -0.000022752 -0.000019251 16 1 -0.000027169 -0.000004365 -0.000054977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248323 RMS 0.000080462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111334 RMS 0.000041734 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.04D-01 RLast= 5.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00237 0.00243 0.01260 0.01666 Eigenvalues --- 0.02681 0.02681 0.02689 0.03875 0.04088 Eigenvalues --- 0.04547 0.05187 0.05367 0.08966 0.09133 Eigenvalues --- 0.12623 0.12659 0.14867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16047 0.20330 0.21955 Eigenvalues --- 0.22000 0.23425 0.27419 0.28519 0.29223 Eigenvalues --- 0.36642 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37259 0.37632 Eigenvalues --- 0.53930 0.603671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.37462625D-07. Quartic linear search produced a step of -0.08444. Iteration 1 RMS(Cart)= 0.00248754 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R2 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R3 2.93380 -0.00007 -0.00012 -0.00024 -0.00036 2.93344 R4 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R5 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R6 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R7 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R8 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R9 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R10 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R11 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R12 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 R13 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R14 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R15 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 A1 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A2 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A3 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A4 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A5 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A6 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A7 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A8 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A9 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A10 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A11 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A12 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A13 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A14 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A15 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A16 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A17 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A18 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A19 2.12563 0.00004 0.00003 0.00028 0.00031 2.12594 A20 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A21 2.03076 -0.00005 0.00000 -0.00041 -0.00042 2.03035 A22 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A23 2.12563 0.00004 0.00003 0.00028 0.00031 2.12594 A24 2.03076 -0.00005 0.00000 -0.00041 -0.00042 2.03035 D1 -1.13199 -0.00001 -0.00055 -0.00092 -0.00147 -1.13346 D2 3.10612 0.00002 -0.00052 -0.00051 -0.00103 3.10509 D3 0.97885 -0.00003 -0.00061 -0.00144 -0.00205 0.97680 D4 3.10612 0.00002 -0.00052 -0.00051 -0.00103 3.10509 D5 1.06105 0.00005 -0.00049 -0.00011 -0.00060 1.06045 D6 -1.06623 0.00000 -0.00058 -0.00104 -0.00161 -1.06784 D7 0.97885 -0.00003 -0.00061 -0.00144 -0.00205 0.97680 D8 -1.06623 0.00000 -0.00058 -0.00104 -0.00161 -1.06784 D9 3.08968 -0.00006 -0.00066 -0.00196 -0.00263 3.08706 D10 0.98536 -0.00001 -0.00049 0.00264 0.00214 0.98750 D11 -2.17326 -0.00004 -0.00152 0.00277 0.00125 -2.17201 D12 3.05171 0.00004 -0.00043 0.00284 0.00241 3.05412 D13 -0.10691 0.00001 -0.00146 0.00297 0.00152 -0.10539 D14 -1.11703 0.00003 -0.00043 0.00333 0.00291 -1.11412 D15 2.00753 0.00000 -0.00145 0.00347 0.00202 2.00955 D16 -1.11703 0.00003 -0.00043 0.00333 0.00291 -1.11412 D17 2.00753 0.00000 -0.00145 0.00347 0.00202 2.00955 D18 0.98536 -0.00001 -0.00049 0.00264 0.00214 0.98750 D19 -2.17326 -0.00004 -0.00152 0.00277 0.00125 -2.17201 D20 3.05171 0.00004 -0.00043 0.00284 0.00241 3.05412 D21 -0.10691 0.00001 -0.00146 0.00297 0.00152 -0.10539 D22 -3.12729 0.00004 0.00108 -0.00049 0.00059 -3.12670 D23 0.01810 -0.00001 0.00032 -0.00038 -0.00007 0.01804 D24 -0.00339 0.00001 0.00001 -0.00035 -0.00034 -0.00372 D25 -3.14118 -0.00004 -0.00075 -0.00024 -0.00100 3.14101 D26 0.01810 -0.00001 0.00032 -0.00038 -0.00007 0.01804 D27 -3.12729 0.00004 0.00108 -0.00049 0.00059 -3.12670 D28 -3.14118 -0.00004 -0.00075 -0.00024 -0.00100 3.14101 D29 -0.00339 0.00001 0.00001 -0.00035 -0.00034 -0.00372 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.008077 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-5.472693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.333729 2.179953 0.240401 2 1 0 -2.962808 2.599288 1.172007 3 1 0 -4.413407 2.121905 0.312390 4 6 0 -2.760519 0.746927 0.074485 5 1 0 -1.681117 0.812492 -0.034624 6 1 0 -3.157415 0.311299 -0.834888 7 6 0 -2.932515 3.069374 -0.910544 8 1 0 -1.875971 3.254322 -1.008058 9 6 0 -3.097737 -0.121097 1.261723 10 1 0 -2.670984 0.189879 2.200433 11 6 0 -3.871264 -1.184949 1.217702 12 1 0 -4.315003 -1.524995 0.299987 13 1 0 -4.091336 -1.762203 2.095484 14 6 0 -3.769397 3.594804 -1.779806 15 1 0 -3.431101 4.211584 -2.590542 16 1 0 -4.829604 3.432021 -1.714998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086882 0.000000 3 H 1.083632 1.752448 0.000000 4 C 1.552308 2.162571 2.163146 0.000000 5 H 2.162571 2.508252 3.049654 1.086882 0.000000 6 H 2.163146 3.049654 2.484363 1.083632 1.752448 7 C 1.508879 2.135162 2.141566 2.528562 2.725206 8 H 2.199539 2.522492 3.076448 2.870776 2.635920 9 C 2.528562 2.725206 2.768263 1.508879 2.135162 10 H 2.870776 2.635920 3.214572 2.199539 2.522492 11 C 3.544945 3.892022 3.471138 2.504565 3.217893 12 H 3.833157 4.427026 3.648248 2.762046 3.537396 13 H 4.422205 4.598803 4.285959 3.485863 4.120142 14 C 2.504565 3.217893 2.638458 3.544945 3.892022 15 H 3.485863 4.120142 3.709271 4.422205 4.598803 16 H 2.762046 3.537396 2.449474 3.833157 4.427026 6 7 8 9 10 6 H 0.000000 7 C 2.768263 0.000000 8 H 3.214572 1.077033 0.000000 9 C 2.141566 3.863308 4.247125 0.000000 10 H 3.076448 4.247125 4.507468 1.077033 0.000000 11 C 2.638458 4.848706 5.351853 1.316079 2.072820 12 H 2.449474 4.948220 5.522837 2.092273 3.042250 13 H 3.709271 5.807168 6.301217 2.091799 2.416410 14 C 3.471138 1.316079 2.072820 4.848706 5.351853 15 H 4.285959 2.091799 2.416410 5.807168 6.301217 16 H 3.648248 2.092273 3.042250 4.948220 5.522837 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073385 1.824857 0.000000 14 C 5.642825 5.552978 6.619595 0.000000 15 H 6.619595 6.484194 7.621081 1.073385 0.000000 16 H 5.552978 5.375591 6.484194 1.074587 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.558101 -0.308473 -0.539387 2 1 0 -0.425618 -1.176671 -1.179695 3 1 0 -0.451682 0.575438 -1.157151 4 6 0 0.558101 -0.308473 0.539387 5 1 0 0.425618 -1.176671 1.179695 6 1 0 0.451682 0.575438 1.157151 7 6 0 -1.929628 -0.346783 0.088436 8 1 0 -2.156721 -1.234718 0.654120 9 6 0 1.929628 -0.346783 -0.088436 10 1 0 2.156721 -1.234718 -0.654120 11 6 0 2.821412 0.617245 -0.002200 12 1 0 2.630393 1.517543 0.552519 13 1 0 3.780259 0.546474 -0.479440 14 6 0 -2.821412 0.617245 0.002200 15 1 0 -3.780259 0.546474 0.479440 16 1 0 -2.630393 1.517543 -0.552519 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186805 1.4219786 1.3774940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.2983407479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692602352 A.U. after 14 cycles Convg = 0.2371D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007792 0.000065440 0.000005731 2 1 -0.000002681 -0.000000043 0.000004313 3 1 0.000008619 0.000004923 -0.000004512 4 6 0.000031984 -0.000057352 0.000007988 5 1 0.000002334 -0.000000073 -0.000004511 6 1 0.000002134 -0.000001328 0.000010610 7 6 0.000001695 -0.000032084 0.000031267 8 1 0.000001267 -0.000005115 0.000005103 9 6 0.000010446 0.000036141 -0.000024384 10 1 0.000002152 0.000006259 -0.000003163 11 6 -0.000010484 -0.000046061 0.000003483 12 1 -0.000007217 0.000002234 0.000000647 13 1 -0.000006208 0.000001242 -0.000000254 14 6 -0.000022876 0.000034913 -0.000022398 15 1 -0.000002075 -0.000004014 -0.000004445 16 1 -0.000001298 -0.000005082 -0.000005477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065440 RMS 0.000019285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064717 RMS 0.000012766 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.41D-01 RLast= 9.24D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00237 0.00251 0.01260 0.01682 Eigenvalues --- 0.02681 0.02681 0.02682 0.04030 0.04087 Eigenvalues --- 0.04431 0.05168 0.05368 0.08964 0.08966 Eigenvalues --- 0.12624 0.12732 0.14264 0.15998 0.16000 Eigenvalues --- 0.16000 0.16029 0.16060 0.20138 0.21955 Eigenvalues --- 0.22000 0.23553 0.26633 0.28519 0.30182 Eigenvalues --- 0.36602 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37242 0.37276 0.37796 Eigenvalues --- 0.53930 0.623851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.19882421D-08. Quartic linear search produced a step of -0.05621. Iteration 1 RMS(Cart)= 0.00040106 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R2 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R3 2.93344 0.00006 0.00002 0.00018 0.00020 2.93364 R4 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R5 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R6 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R7 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R8 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R9 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R10 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R11 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R12 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A2 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A3 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A4 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A5 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A6 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A7 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A8 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A9 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A10 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A11 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A12 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A13 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A14 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A15 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A16 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A17 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A18 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A19 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A20 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A21 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 A22 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A23 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A24 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 D1 -1.13346 0.00000 0.00008 0.00031 0.00039 -1.13306 D2 3.10509 0.00000 0.00006 0.00035 0.00040 3.10549 D3 0.97680 0.00000 0.00012 0.00039 0.00050 0.97730 D4 3.10509 0.00000 0.00006 0.00035 0.00040 3.10549 D5 1.06045 0.00000 0.00003 0.00038 0.00041 1.06086 D6 -1.06784 0.00000 0.00009 0.00042 0.00051 -1.06733 D7 0.97680 0.00000 0.00012 0.00039 0.00050 0.97730 D8 -1.06784 0.00000 0.00009 0.00042 0.00051 -1.06733 D9 3.08706 0.00001 0.00015 0.00046 0.00061 3.08767 D10 0.98750 0.00000 -0.00012 0.00000 -0.00012 0.98739 D11 -2.17201 0.00000 -0.00007 -0.00004 -0.00011 -2.17212 D12 3.05412 0.00000 -0.00014 0.00003 -0.00011 3.05402 D13 -0.10539 0.00000 -0.00009 -0.00002 -0.00010 -0.10549 D14 -1.11412 0.00000 -0.00016 -0.00002 -0.00019 -1.11431 D15 2.00955 0.00000 -0.00011 -0.00007 -0.00018 2.00937 D16 -1.11412 0.00000 -0.00016 -0.00002 -0.00019 -1.11431 D17 2.00955 0.00000 -0.00011 -0.00007 -0.00018 2.00937 D18 0.98750 0.00000 -0.00012 0.00000 -0.00012 0.98739 D19 -2.17201 0.00000 -0.00007 -0.00004 -0.00011 -2.17212 D20 3.05412 0.00000 -0.00014 0.00003 -0.00011 3.05402 D21 -0.10539 0.00000 -0.00009 -0.00002 -0.00010 -0.10549 D22 -3.12670 0.00001 -0.00003 0.00017 0.00014 -3.12656 D23 0.01804 -0.00001 0.00000 -0.00018 -0.00017 0.01787 D24 -0.00372 0.00000 0.00002 0.00012 0.00014 -0.00358 D25 3.14101 -0.00001 0.00006 -0.00022 -0.00017 3.14085 D26 0.01804 -0.00001 0.00000 -0.00018 -0.00017 0.01787 D27 -3.12670 0.00001 -0.00003 0.00017 0.00014 -3.12656 D28 3.14101 -0.00001 0.00006 -0.00022 -0.00017 3.14085 D29 -0.00372 0.00000 0.00002 0.00012 0.00014 -0.00358 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.283178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7695 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6116 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9998 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.3151 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3735 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7695 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.9998 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3735 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.683 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.6116 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.3151 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5391 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.7546 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6985 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5391 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.7546 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6985 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8076 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8618 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3304 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8618 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8076 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.9424 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.9085 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 55.9665 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 177.9085 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.7593 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -61.1827 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 55.9665 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -61.1827 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 176.8753 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 56.5798 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -124.447 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.9883 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -6.0385 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8346 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 115.1385 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -63.8346 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 115.1385 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 56.5798 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -124.447 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 174.9883 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -6.0385 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.1468 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 1.0335 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.2134 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.9668 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 1.0335 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -179.1468 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9668 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.333729 2.179953 0.240401 2 1 0 -2.962808 2.599288 1.172007 3 1 0 -4.413407 2.121905 0.312390 4 6 0 -2.760519 0.746927 0.074485 5 1 0 -1.681117 0.812492 -0.034624 6 1 0 -3.157415 0.311299 -0.834888 7 6 0 -2.932515 3.069374 -0.910544 8 1 0 -1.875971 3.254322 -1.008058 9 6 0 -3.097737 -0.121097 1.261723 10 1 0 -2.670984 0.189879 2.200433 11 6 0 -3.871264 -1.184949 1.217702 12 1 0 -4.315003 -1.524995 0.299987 13 1 0 -4.091336 -1.762203 2.095484 14 6 0 -3.769397 3.594804 -1.779806 15 1 0 -3.431101 4.211584 -2.590542 16 1 0 -4.829604 3.432021 -1.714998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086882 0.000000 3 H 1.083632 1.752448 0.000000 4 C 1.552308 2.162571 2.163146 0.000000 5 H 2.162571 2.508252 3.049654 1.086882 0.000000 6 H 2.163146 3.049654 2.484363 1.083632 1.752448 7 C 1.508879 2.135162 2.141566 2.528562 2.725206 8 H 2.199539 2.522492 3.076448 2.870776 2.635920 9 C 2.528562 2.725206 2.768263 1.508879 2.135162 10 H 2.870776 2.635920 3.214572 2.199539 2.522492 11 C 3.544945 3.892022 3.471138 2.504565 3.217893 12 H 3.833157 4.427026 3.648248 2.762046 3.537396 13 H 4.422205 4.598803 4.285959 3.485863 4.120142 14 C 2.504565 3.217893 2.638458 3.544945 3.892022 15 H 3.485863 4.120142 3.709271 4.422205 4.598803 16 H 2.762046 3.537396 2.449474 3.833157 4.427026 6 7 8 9 10 6 H 0.000000 7 C 2.768263 0.000000 8 H 3.214572 1.077033 0.000000 9 C 2.141566 3.863308 4.247125 0.000000 10 H 3.076448 4.247125 4.507468 1.077033 0.000000 11 C 2.638458 4.848706 5.351853 1.316079 2.072820 12 H 2.449474 4.948220 5.522837 2.092273 3.042250 13 H 3.709271 5.807168 6.301217 2.091799 2.416410 14 C 3.471138 1.316079 2.072820 4.848706 5.351853 15 H 4.285959 2.091799 2.416410 5.807168 6.301217 16 H 3.648248 2.092273 3.042250 4.948220 5.522837 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073385 1.824857 0.000000 14 C 5.642825 5.552978 6.619595 0.000000 15 H 6.619595 6.484194 7.621081 1.073385 0.000000 16 H 5.552978 5.375591 6.484194 1.074587 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.558101 -0.308473 -0.539387 2 1 0 -0.425618 -1.176671 -1.179695 3 1 0 -0.451682 0.575438 -1.157151 4 6 0 0.558101 -0.308473 0.539387 5 1 0 0.425618 -1.176671 1.179695 6 1 0 0.451682 0.575438 1.157151 7 6 0 -1.929628 -0.346783 0.088436 8 1 0 -2.156721 -1.234718 0.654120 9 6 0 1.929628 -0.346783 -0.088436 10 1 0 2.156721 -1.234718 -0.654120 11 6 0 2.821412 0.617245 -0.002200 12 1 0 2.630393 1.517543 0.552519 13 1 0 3.780259 0.546474 -0.479440 14 6 0 -2.821412 0.617245 0.002200 15 1 0 -3.780259 0.546474 0.479440 16 1 0 -2.630393 1.517543 -0.552519 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186805 1.4219786 1.3774940 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97654 -0.86589 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54874 -0.51610 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27887 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43979 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86231 0.89313 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97505 0.99922 1.01451 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10575 1.12087 1.12154 1.12708 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45480 1.47157 1.62023 1.64193 1.73397 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99839 2.14847 2.23389 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464922 0.385504 0.389221 0.233623 -0.050106 -0.042670 2 H 0.385504 0.512186 -0.022513 -0.050106 -0.000964 0.003075 3 H 0.389221 -0.022513 0.488030 -0.042670 0.003075 -0.001123 4 C 0.233623 -0.050106 -0.042670 5.464922 0.385504 0.389221 5 H -0.050106 -0.000964 0.003075 0.385504 0.512186 -0.022513 6 H -0.042670 0.003075 -0.001123 0.389221 -0.022513 0.488030 7 C 0.272597 -0.048112 -0.047365 -0.081861 0.000337 0.000413 8 H -0.040287 -0.000487 0.002133 -0.000070 0.001577 0.000191 9 C -0.081861 0.000337 0.000413 0.272597 -0.048112 -0.047365 10 H -0.000070 0.001577 0.000191 -0.040287 -0.000487 0.002133 11 C 0.000822 0.000193 0.000842 -0.079776 0.000965 0.001737 12 H 0.000055 0.000004 0.000054 -0.001870 0.000058 0.002200 13 H -0.000068 0.000000 -0.000009 0.002631 -0.000062 0.000057 14 C -0.079776 0.000965 0.001737 0.000822 0.000193 0.000842 15 H 0.002631 -0.000062 0.000057 -0.000068 0.000000 -0.000009 16 H -0.001870 0.000058 0.002200 0.000055 0.000004 0.000054 7 8 9 10 11 12 1 C 0.272597 -0.040287 -0.081861 -0.000070 0.000822 0.000055 2 H -0.048112 -0.000487 0.000337 0.001577 0.000193 0.000004 3 H -0.047365 0.002133 0.000413 0.000191 0.000842 0.000054 4 C -0.081861 -0.000070 0.272597 -0.040287 -0.079776 -0.001870 5 H 0.000337 0.001577 -0.048112 -0.000487 0.000965 0.000058 6 H 0.000413 0.000191 -0.047365 0.002133 0.001737 0.002200 7 C 5.269494 0.397888 0.004571 -0.000063 -0.000035 -0.000002 8 H 0.397888 0.460062 -0.000063 0.000002 0.000000 0.000000 9 C 0.004571 -0.000063 5.269494 0.397888 0.545274 -0.054735 10 H -0.000063 0.000002 0.397888 0.460062 -0.040752 0.002314 11 C -0.000035 0.000000 0.545274 -0.040752 5.194373 0.399774 12 H -0.000002 0.000000 -0.054735 0.002314 0.399774 0.468199 13 H 0.000001 0.000000 -0.051330 -0.002133 0.396084 -0.021613 14 C 0.545274 -0.040752 -0.000035 0.000000 0.000000 0.000000 15 H -0.051330 -0.002133 0.000001 0.000000 0.000000 0.000000 16 H -0.054735 0.002314 -0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000068 -0.079776 0.002631 -0.001870 2 H 0.000000 0.000965 -0.000062 0.000058 3 H -0.000009 0.001737 0.000057 0.002200 4 C 0.002631 0.000822 -0.000068 0.000055 5 H -0.000062 0.000193 0.000000 0.000004 6 H 0.000057 0.000842 -0.000009 0.000054 7 C 0.000001 0.545274 -0.051330 -0.054735 8 H 0.000000 -0.040752 -0.002133 0.002314 9 C -0.051330 -0.000035 0.000001 -0.000002 10 H -0.002133 0.000000 0.000000 0.000000 11 C 0.396084 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.466466 0.000000 0.000000 0.000000 14 C 0.000000 5.194373 0.396084 0.399774 15 H 0.000000 0.396084 0.466466 -0.021613 16 H 0.000000 0.399774 -0.021613 0.468199 Mulliken atomic charges: 1 1 C -0.452667 2 H 0.218346 3 H 0.225727 4 C -0.452667 5 H 0.218346 6 H 0.225727 7 C -0.207070 8 H 0.219624 9 C -0.207070 10 H 0.219624 11 C -0.419501 12 H 0.205564 13 H 0.209976 14 C -0.419501 15 H 0.209976 16 H 0.205564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008593 2 H 0.000000 3 H 0.000000 4 C -0.008593 5 H 0.000000 6 H 0.000000 7 C 0.012555 8 H 0.000000 9 C 0.012555 10 H 0.000000 11 C -0.003961 12 H 0.000000 13 H 0.000000 14 C -0.003961 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1924 YY= -37.1308 ZZ= -40.7053 XY= 0.0000 XZ= -1.8686 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1829 YY= 1.8787 ZZ= -1.6958 XY= 0.0000 XZ= -1.8686 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0824 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8038 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7232 YYZ= 0.0000 XYZ= 5.0238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3104 YYYY= -120.6124 ZZZZ= -94.9121 XXXY= 0.0000 XXXZ= -41.5613 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2321 ZZZY= 0.0000 XXYY= -185.2544 XXZZ= -198.7185 YYZZ= -33.6399 XXYZ= 0.0000 YYXZ= 1.9402 ZZXY= 0.0000 N-N= 2.132983407479D+02 E-N=-9.647776166241D+02 KE= 2.312831829274D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt hf/3-21g geom=connectivity||Predicted_Lowest_Reactant_Opt||0,1|C,-3.3337286436 ,2.1799534794,0.2404007635|H,-2.9628075084,2.5992879511,1.1720066488|H ,-4.4134070899,2.121905448,0.3123900684|C,-2.7605192829,0.7469270814,0 .0744853233|H,-1.6811167543,0.8124923844,-0.0346237246|H,-3.1574149316 ,0.311298793,-0.8348877686|C,-2.9325149541,3.0693736455,-0.9105442543| H,-1.875971304,3.2543217766,-1.0080581362|C,-3.0977366845,-0.121096630 3,1.2617234412|H,-2.6709843898,0.1898789358,2.2004331564|C,-3.87126368 77,-1.1849493394,1.2177019635|H,-4.3150033197,-1.5249945729,0.29998695 39|H,-4.0913360189,-1.7622025104,2.0954840051|C,-3.7693970099,3.594803 7581,-1.7798060809|H,-3.4311012669,4.2115836599,-2.5905421111|H,-4.829 6036739,3.4320210797,-1.7149979782||Version=IA32W-G03RevE.01|State=1-A |HF=-231.6926024|RMSD=2.371e-009|RMSF=1.928e-005|Thermal=0.|Dipole=0.0 66455,0.0222185,0.0376875|PG=C01 [X(C6H10)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 14:40:02 2011.