Entering Link 1 = C:\G03W\l1.exe PID= 3592. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 2\react_anti_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; ----------------- Reactant_Anti_Opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.78707 1.9263 0.36106 H -1.22076 2.67132 -0.15774 H -2.82603 2.17983 0.32664 C -1.57027 0.55713 -0.30974 H -0.53131 0.30361 -0.27532 H -2.13658 -0.18788 0.20906 C -2.03375 0.62511 -1.77677 H -1.97433 1.54833 -2.31438 C -1.32358 1.85833 1.82808 H -1.38301 0.93511 2.3657 C -0.84045 2.96782 2.43816 H -0.78102 3.89104 1.90055 H -0.51842 2.92059 3.45746 C -2.51689 -0.48438 -2.38684 H -2.83892 -0.43715 -3.40614 H -2.57632 -1.4076 -1.84923 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(1,9) 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(4,7) 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(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 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(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 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(2,1,4,7) -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(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -30.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -179.9998 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -0.0001 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0002 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 179.9999 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9998 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787066 1.926304 0.361059 2 1 0 -1.220763 2.671317 -0.157744 3 1 0 -2.826028 2.179826 0.326640 4 6 0 -1.570273 0.557133 -0.309740 5 1 0 -0.531311 0.303611 -0.275321 6 1 0 -2.136575 -0.187880 0.209063 7 6 0 -2.033755 0.625106 -1.776766 8 1 0 -1.974326 1.548330 -2.314378 9 6 0 -1.323584 1.858332 1.828084 10 1 0 -1.383013 0.935108 2.365696 11 6 0 -0.840449 2.967817 2.438159 12 1 0 -0.781018 3.891040 1.900546 13 1 0 -0.518422 2.920590 3.457457 14 6 0 -2.516889 -0.484379 -2.386840 15 1 0 -2.838916 -0.437152 -3.406138 16 1 0 -2.576318 -1.407603 -1.849228 --------------------------------------------------------------------- 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 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.545589 2.845902 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 3.067328 2.790944 2.708485 2.845902 11 C 2.509019 2.640315 3.003658 3.727598 3.815302 12 H 2.691159 2.432624 3.096369 4.077158 4.203141 13 H 3.490808 3.691219 3.959266 4.569911 4.558769 14 C 3.727598 4.075197 3.815302 2.509019 3.003658 15 H 4.569911 4.778395 4.558769 3.490808 3.959266 16 H 4.077159 4.619116 4.203142 2.691159 3.096368 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 2.732978 3.875582 4.204707 0.000000 10 H 2.545589 4.204707 4.756972 1.070000 0.000000 11 C 4.075197 4.967682 5.087949 1.355200 2.105120 12 H 4.619116 5.075263 4.967681 2.105120 3.052261 13 H 4.778396 5.912915 6.108750 2.105120 2.425200 14 C 2.640315 1.355200 2.105120 4.967682 5.087949 15 H 3.691219 2.105120 2.425200 5.912915 6.108750 16 H 2.432624 2.105120 3.052261 5.075264 4.967682 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 6.165121 6.367042 7.052906 0.000000 15 H 7.052906 7.150461 7.985490 1.070000 0.000000 16 H 6.367042 6.734948 7.150461 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 -0.604112 -0.413094 0.239379 2 1 0 -0.705598 -1.284487 -0.373219 3 1 0 -0.453884 -0.707970 1.256915 4 6 0 0.604112 0.413094 -0.239379 5 1 0 0.453884 0.707970 -1.256915 6 1 0 0.705598 1.284487 0.373219 7 6 0 1.882488 -0.439273 -0.135327 8 1 0 1.827576 -1.501943 -0.247648 9 6 0 -1.882488 0.439273 0.135327 10 1 0 -1.827576 1.501943 0.247648 11 6 0 -3.077006 -0.156562 -0.098496 12 1 0 -3.131918 -1.219232 -0.210819 13 1 0 -3.965229 0.435667 -0.170789 14 6 0 3.077006 0.156562 0.098497 15 1 0 3.965229 -0.435667 0.170789 16 1 0 3.131918 1.219233 0.210816 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753058 1.3077883 1.2564106 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 210.9458800648 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) = -231.680294545 A.U. after 11 cycles Convg = 0.5558D-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 -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.392744 0.382889 0.235494 -0.046820 -0.044334 2 H 0.392744 0.490198 -0.022753 -0.044334 -0.001510 0.003005 3 H 0.382889 -0.022753 0.492632 -0.046820 0.003303 -0.001510 4 C 0.235494 -0.044334 -0.046820 5.451121 0.382889 0.392744 5 H -0.046820 -0.001510 0.003303 0.382889 0.492632 -0.022753 6 H -0.044334 0.003005 -0.001510 0.392744 -0.022753 0.490198 7 C -0.079870 -0.001007 0.000297 0.277539 -0.045504 -0.045351 8 H -0.002282 0.001669 0.000477 -0.032422 0.001060 0.001724 9 C 0.277539 -0.045351 -0.045504 -0.079870 0.000297 -0.001007 10 H -0.032422 0.001724 0.001060 -0.002282 0.000477 0.001669 11 C -0.085311 -0.000133 -0.001327 0.002974 0.000133 0.000064 12 H -0.001583 0.001584 0.000271 0.000020 0.000007 0.000001 13 H 0.002666 0.000062 -0.000059 -0.000074 -0.000003 0.000001 14 C 0.002974 0.000064 0.000133 -0.085311 -0.001327 -0.000133 15 H -0.000074 0.000001 -0.000003 0.002666 -0.000059 0.000062 16 H 0.000020 0.000001 0.000007 -0.001583 0.000271 0.001584 7 8 9 10 11 12 1 C -0.079870 -0.002282 0.277539 -0.032422 -0.085311 -0.001583 2 H -0.001007 0.001669 -0.045351 0.001724 -0.000133 0.001584 3 H 0.000297 0.000477 -0.045504 0.001060 -0.001327 0.000271 4 C 0.277539 -0.032422 -0.079870 -0.002282 0.002974 0.000020 5 H -0.045504 0.001060 0.000297 0.000477 0.000133 0.000007 6 H -0.045351 0.001724 -0.001007 0.001669 0.000064 0.000001 7 C 5.278820 0.398196 0.004563 0.000020 -0.000074 0.000000 8 H 0.398196 0.446657 0.000020 0.000001 0.000000 0.000000 9 C 0.004563 0.000020 5.278820 0.398196 0.540405 -0.054113 10 H 0.000020 0.000001 0.398196 0.446657 -0.038773 0.001977 11 C -0.000074 0.000000 0.540405 -0.038773 5.213514 0.400332 12 H 0.000000 0.000000 -0.054113 0.001977 0.400332 0.463262 13 H 0.000000 0.000000 -0.051049 -0.001300 0.393662 -0.018968 14 C 0.540405 -0.038773 -0.000074 0.000000 0.000000 0.000000 15 H -0.051049 -0.001300 0.000000 0.000000 0.000000 0.000000 16 H -0.054113 0.001977 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002666 0.002974 -0.000074 0.000020 2 H 0.000062 0.000064 0.000001 0.000001 3 H -0.000059 0.000133 -0.000003 0.000007 4 C -0.000074 -0.085311 0.002666 -0.001583 5 H -0.000003 -0.001327 -0.000059 0.000271 6 H 0.000001 -0.000133 0.000062 0.001584 7 C 0.000000 0.540405 -0.051049 -0.054113 8 H 0.000000 -0.038773 -0.001300 0.001977 9 C -0.051049 -0.000074 0.000000 0.000000 10 H -0.001300 0.000000 0.000000 0.000000 11 C 0.393662 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.465117 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.393662 0.400332 15 H 0.000000 0.393662 0.465117 -0.018968 16 H 0.000000 0.400332 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.452752 2 H 0.224036 3 H 0.236906 4 C -0.452752 5 H 0.236906 6 H 0.224036 7 C -0.222873 8 H 0.222995 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.207209 13 H 0.209944 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008191 2 H 0.000000 3 H 0.000000 4 C 0.008190 5 H 0.000000 6 H 0.000000 7 C 0.000122 8 H 0.000000 9 C 0.000122 10 H 0.000000 11 C -0.008312 12 H 0.000000 13 H 0.000000 14 C -0.008312 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= 0.7875 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= 0.7875 YZ= 0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3569 YYYY= -104.5912 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= 18.9087 YYYX= 0.5440 YYYZ= 3.7502 ZZZX= -0.2719 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2061 YYZZ= -29.9209 XXYZ= 3.6348 YYXZ= 1.0083 ZZXY= 1.4117 N-N= 2.109458800648D+02 E-N=-9.599511005675D+02 KE= 2.311246842192D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010861821 -0.024118695 0.026277596 2 1 0.003405806 0.008157732 -0.003413516 3 1 -0.010545520 0.002681393 -0.001723303 4 6 -0.010861769 0.024118671 -0.026277608 5 1 0.010545523 -0.002681391 0.001723313 6 1 -0.003405805 -0.008157724 0.003413509 7 6 -0.015326675 -0.058976179 -0.005733087 8 1 0.002639813 0.003982249 0.001435220 9 6 0.015326631 0.058976179 0.005733091 10 1 -0.002639891 -0.003982230 -0.001435195 11 6 -0.017339233 -0.048658332 -0.017282556 12 1 0.002415841 0.003834304 0.002654557 13 1 0.001574772 0.005252222 0.002000824 14 6 0.017339449 0.048658298 0.017282476 15 1 -0.001574776 -0.005252222 -0.002000819 16 1 -0.002415989 -0.003834277 -0.002654502 ------------------------------------------------------------------- Cartesian Forces: Max 0.058976179 RMS 0.018709227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840201 RMS 0.009138566 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=-1.52786248D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012007 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R2 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 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 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A3 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A4 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A20 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D6 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D7 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D8 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D11 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D12 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D13 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D14 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D15 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D16 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D17 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D18 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D19 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D20 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D21 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D22 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D23 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D24 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D25 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D26 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D27 3.14159 -0.00041 0.00000 -0.01074 -0.01077 3.13082 D28 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D29 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.104041 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792899 1.922290 0.381017 2 1 0 -1.253469 2.697668 -0.147716 3 1 0 -2.851384 2.158362 0.350360 4 6 0 -1.564439 0.561147 -0.329698 5 1 0 -0.505954 0.325076 -0.299042 6 1 0 -2.103869 -0.214230 0.199035 7 6 0 -2.035179 0.570050 -1.779647 8 1 0 -1.949116 1.499669 -2.310382 9 6 0 -1.322159 1.913387 1.830966 10 1 0 -1.408222 0.983769 2.361700 11 6 0 -0.833326 2.965519 2.448625 12 1 0 -0.729400 3.904410 1.939947 13 1 0 -0.522820 2.915987 3.474450 14 6 0 -2.524012 -0.482081 -2.397306 15 1 0 -2.834519 -0.432549 -3.423131 16 1 0 -2.627939 -1.420972 -1.888629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082476 0.000000 3 H 1.084924 1.758484 0.000000 4 C 1.552424 2.166689 2.160972 0.000000 5 H 2.160972 2.492161 3.046917 1.084924 0.000000 6 H 2.166689 3.053288 2.492161 1.082476 1.758484 7 C 2.560414 2.793031 2.779542 1.524476 2.142600 8 H 2.728853 2.568316 2.885743 2.225288 2.740050 9 C 1.524476 2.129553 2.142600 2.560415 2.779543 10 H 2.225288 3.042790 2.740050 2.728853 2.885743 11 C 2.506813 2.643720 3.021055 3.746280 3.824759 12 H 2.736803 2.467634 3.174632 4.126256 4.227840 13 H 3.488534 3.701568 3.969401 4.593668 4.577374 14 C 3.746280 4.097040 3.824759 2.506813 3.021056 15 H 4.593668 4.798575 4.577373 3.488534 3.969402 16 H 4.126256 4.677941 4.227840 2.736803 3.174632 6 7 8 9 10 6 H 0.000000 7 C 2.129553 0.000000 8 H 3.042790 1.073907 0.000000 9 C 2.793031 3.917841 4.208919 0.000000 10 H 2.568316 4.208919 4.731498 1.073907 0.000000 11 C 4.097040 5.006097 5.103122 1.314322 2.065283 12 H 4.677941 5.163177 5.033467 2.080243 3.028006 13 H 4.798575 5.949470 6.124097 2.084512 2.399087 14 C 2.643720 1.314322 2.065283 5.006097 5.103122 15 H 3.701568 2.084512 2.399087 5.949470 6.124097 16 H 2.467634 2.080243 3.028006 5.163177 5.033467 11 12 13 14 15 11 C 0.000000 12 H 1.072879 0.000000 13 H 1.072933 1.836941 0.000000 14 C 6.182833 6.424462 7.073130 0.000000 15 H 7.073130 7.211335 8.008326 1.072933 0.000000 16 H 6.424462 6.828041 7.211336 1.072879 1.836941 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 0.618239 -0.396741 -0.250762 2 1 0 0.723619 -1.302451 0.332624 3 1 0 0.458293 -0.672840 -1.287703 4 6 0 -0.618239 0.396741 0.250762 5 1 0 -0.458293 0.672840 1.287703 6 1 0 -0.723619 1.302451 -0.332624 7 6 0 -1.912592 -0.400635 0.137312 8 1 0 -1.838847 -1.463816 0.269545 9 6 0 1.912592 0.400635 -0.137312 10 1 0 1.838847 1.463816 -0.269545 11 6 0 3.086559 -0.139233 0.103073 12 1 0 3.187526 -1.197661 0.246618 13 1 0 3.974190 0.460309 0.165083 14 6 0 -3.086559 0.139233 -0.103073 15 1 0 -3.974190 -0.460309 -0.165084 16 1 0 -3.187526 1.197661 -0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162850 1.2881835 1.2438667 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 211.2487294192 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) = -231.688455768 A.U. after 12 cycles Convg = 0.5953D-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 0.002274136 -0.005118116 0.004412558 2 1 -0.001624685 0.001728433 -0.002213083 3 1 -0.000798889 0.000268764 -0.000822864 4 6 -0.002274126 0.005118119 -0.004412566 5 1 0.000798882 -0.000268765 0.000822857 6 1 0.001624685 -0.001728439 0.002213087 7 6 0.001321718 0.001111266 0.006271600 8 1 0.002063442 0.002131900 0.000020380 9 6 -0.001321711 -0.001111263 -0.006271593 10 1 -0.002063441 -0.002131899 -0.000020381 11 6 0.000635299 -0.001552142 -0.000315675 12 1 0.001442534 0.002342060 0.001814663 13 1 0.000248848 0.002166766 0.000042150 14 6 -0.000635356 0.001552155 0.000315695 15 1 -0.000248817 -0.002166776 -0.000042160 16 1 -0.001442521 -0.002342063 -0.001814668 ------------------------------------------------------------------- Cartesian Forces: Max 0.006271600 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004843761 RMS 0.001850574 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= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.606471000.000001000.000001000.00000 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=-2.53125589D-03. Quartic linear search produced a step of 0.05130. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06691842 RMS(Int)= 0.00168452 Iteration 2 RMS(Cart)= 0.00228346 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R2 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R3 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R4 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R5 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R6 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R7 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R8 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R9 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R10 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R11 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R12 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R13 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R14 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R15 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 A1 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A2 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A3 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A4 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A5 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A6 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A7 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A8 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A9 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A10 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A11 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A12 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A13 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A14 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A15 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A16 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A17 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A18 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A19 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A20 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A21 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A22 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A23 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A24 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 D1 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.03810 0.00105 0.00047 0.01490 0.01537 -1.02274 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D6 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D7 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D8 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D11 0.46458 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D12 1.54207 -0.00108 -0.00147 -0.12711 -0.12856 1.41351 D13 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 D14 -0.56894 -0.00090 -0.00233 -0.12332 -0.12563 -0.69456 D15 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D16 0.56894 0.00090 0.00233 0.12332 0.12563 0.69456 D17 -2.57788 0.00069 0.00206 0.11204 0.11413 -2.46375 D18 -1.54207 0.00108 0.00147 0.12711 0.12856 -1.41351 D19 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D20 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D21 -0.46458 0.00049 0.00303 0.11749 0.12053 -0.34406 D22 -3.13082 0.00041 0.00055 0.01383 0.01442 -3.11639 D23 0.01357 0.00028 0.00070 0.01032 0.01106 0.02463 D24 0.00542 0.00018 0.00028 0.00223 0.00247 0.00789 D25 -3.13337 0.00006 0.00042 -0.00128 -0.00090 -3.13427 D26 -0.01357 -0.00028 -0.00070 -0.01033 -0.01106 -0.02463 D27 3.13082 -0.00041 -0.00055 -0.01383 -0.01442 3.11639 D28 3.13337 -0.00006 -0.00042 0.00128 0.00090 3.13427 D29 -0.00543 -0.00018 -0.00028 -0.00223 -0.00247 -0.00789 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.188949 0.001800 NO RMS Displacement 0.067067 0.001200 NO Predicted change in Energy=-1.484859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832492 1.909999 0.383463 2 1 0 -1.353456 2.722706 -0.152687 3 1 0 -2.905610 2.081010 0.356413 4 6 0 -1.524846 0.573439 -0.332144 5 1 0 -0.451729 0.402428 -0.305094 6 1 0 -2.003882 -0.239268 0.204006 7 6 0 -1.998722 0.569359 -1.772449 8 1 0 -1.851343 1.486167 -2.316934 9 6 0 -1.358616 1.914079 1.823767 10 1 0 -1.505995 0.997270 2.368252 11 6 0 -0.813631 2.946739 2.427152 12 1 0 -0.644643 3.875946 1.914565 13 1 0 -0.515302 2.904635 3.457156 14 6 0 -2.543707 -0.463301 -2.375833 15 1 0 -2.842036 -0.421198 -3.405837 16 1 0 -2.712695 -1.392508 -1.863247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085092 0.000000 3 H 1.086995 1.755032 0.000000 4 C 1.546975 2.163545 2.157171 0.000000 5 H 2.157171 2.493999 3.045777 1.086995 0.000000 6 H 2.163545 3.053453 2.493999 1.085092 1.755032 7 C 2.544190 2.770721 2.763980 1.516263 2.138734 8 H 2.733520 2.541826 2.934637 2.208860 2.679722 9 C 1.516263 2.135481 2.138734 2.544190 2.763980 10 H 2.208860 3.058682 2.679722 2.733520 2.934637 11 C 2.507902 2.645217 3.068195 3.708381 3.750954 12 H 2.760473 2.471014 3.280488 4.090111 4.126673 13 H 3.488822 3.710332 4.000817 4.562066 4.518806 14 C 3.708381 4.063215 3.750954 2.507902 3.068195 15 H 4.562066 4.762665 4.518806 3.488822 4.000817 16 H 4.090111 4.659241 4.126673 2.760473 3.280488 6 7 8 9 10 6 H 0.000000 7 C 2.135481 0.000000 8 H 3.058682 1.076440 0.000000 9 C 2.770721 3.892400 4.191812 0.000000 10 H 2.541826 4.191812 4.723267 1.076440 0.000000 11 C 4.063215 4.969207 5.071140 1.314332 2.069605 12 H 4.659241 5.134308 5.007269 2.089719 3.038837 13 H 4.762665 5.916317 6.094027 2.088142 2.409403 14 C 2.645217 1.314332 2.069605 4.969207 5.071140 15 H 3.710333 2.088142 2.409403 5.916317 6.094027 16 H 2.471014 2.089719 3.038837 5.134308 5.007269 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073164 1.827500 0.000000 14 C 6.139234 6.390855 7.034286 0.000000 15 H 7.034286 7.183360 7.973426 1.073164 0.000000 16 H 6.390855 6.804800 7.183360 1.074582 1.827500 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 0.603267 -0.376888 -0.303820 2 1 0 0.706309 -1.341070 0.183172 3 1 0 0.407400 -0.556233 -1.357873 4 6 0 -0.603267 0.376888 0.303820 5 1 0 -0.407400 0.556233 1.357873 6 1 0 -0.706309 1.341070 -0.183172 7 6 0 -1.898657 -0.397464 0.157540 8 1 0 -1.829401 -1.460386 0.312853 9 6 0 1.898657 0.397464 -0.157540 10 1 0 1.829401 1.460386 -0.312853 11 6 0 3.063901 -0.143143 0.120700 12 1 0 3.170988 -1.199111 0.288606 13 1 0 3.956855 0.447911 0.191190 14 6 0 -3.063901 0.143143 -0.120700 15 1 0 -3.956855 -0.447911 -0.191190 16 1 0 -3.170988 1.199111 -0.288606 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7746198 1.3030733 1.2633680 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 211.7678398523 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) = -231.690133999 A.U. after 10 cycles Convg = 0.6469D-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 0.000882760 -0.000201111 0.001447696 2 1 -0.001300092 0.000532668 -0.000241696 3 1 0.000169873 -0.000454359 -0.000157331 4 6 -0.000882773 0.000201118 -0.001447691 5 1 -0.000169874 0.000454358 0.000157324 6 1 0.001300093 -0.000532670 0.000241699 7 6 0.001977619 0.001780958 0.003009501 8 1 0.001196807 0.000080475 -0.000249962 9 6 -0.001977600 -0.001780962 -0.003009504 10 1 -0.001196810 -0.000080474 0.000249964 11 6 0.001636564 0.000871851 0.000427752 12 1 0.000232198 0.000328284 0.000546440 13 1 0.000376437 0.000452660 -0.000001599 14 6 -0.001636550 -0.000871858 -0.000427755 15 1 -0.000376447 -0.000452657 0.000001602 16 1 -0.000232202 -0.000328282 -0.000546439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009504 RMS 0.001066096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676055 RMS 0.000764015 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= 1.13D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.990 Quartic linear search produced a step of 1.38657. Iteration 1 RMS(Cart)= 0.09323349 RMS(Int)= 0.00325765 Iteration 2 RMS(Cart)= 0.00434886 RMS(Int)= 0.00005686 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00005656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R2 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R3 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R4 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R5 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R6 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R7 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R8 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R9 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R10 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R11 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R12 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R13 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R14 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R15 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 A1 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A2 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A3 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A4 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A5 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A6 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A7 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A8 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A9 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95222 A10 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A11 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A12 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A13 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A14 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A15 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A16 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A17 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A18 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A19 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A20 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A21 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A22 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A23 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A24 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 D1 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D6 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D7 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D8 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D11 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17688 D12 1.41351 -0.00072 -0.17826 0.00000 -0.17820 1.23531 D13 -1.71137 -0.00087 -0.16232 0.00000 -0.16242 -1.87379 D14 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D15 2.46375 -0.00079 -0.15825 0.00000 -0.15833 2.30542 D16 0.69456 0.00063 0.17419 0.00000 0.17410 0.86867 D17 -2.46375 0.00079 0.15825 0.00000 0.15832 -2.30542 D18 -1.41351 0.00072 0.17826 0.00000 0.17820 -1.23531 D19 1.71137 0.00087 0.16232 0.00000 0.16242 1.87379 D20 2.81425 0.00066 0.18305 0.00000 0.18296 2.99721 D21 -0.34406 0.00082 0.16712 0.00000 0.16718 -0.17688 D22 -3.11639 -0.00025 0.02000 0.00000 0.02011 -3.09628 D23 0.02463 -0.00012 0.01533 0.00000 0.01545 0.04008 D24 0.00789 -0.00009 0.00342 0.00000 0.00331 0.01120 D25 -3.13427 0.00004 -0.00124 0.00000 -0.00136 -3.13562 D26 -0.02463 0.00012 -0.01533 0.00000 -0.01545 -0.04008 D27 3.11639 0.00025 -0.02000 0.00000 -0.02011 3.09628 D28 3.13427 -0.00004 0.00124 0.00000 0.00135 3.13562 D29 -0.00789 0.00009 -0.00342 0.00000 -0.00331 -0.01120 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.268109 0.001800 NO RMS Displacement 0.093504 0.001200 NO Predicted change in Energy=-1.151661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885890 1.889422 0.386204 2 1 0 -1.495334 2.746035 -0.160597 3 1 0 -2.972675 1.968262 0.364015 4 6 0 -1.471448 0.594016 -0.334885 5 1 0 -0.384664 0.515176 -0.312696 6 1 0 -1.862005 -0.262598 0.211916 7 6 0 -1.949622 0.569485 -1.761557 8 1 0 -1.718049 1.460237 -2.326561 9 6 0 -1.407716 1.913953 1.812876 10 1 0 -1.639289 1.023200 2.377879 11 6 0 -0.788530 2.916305 2.395460 12 1 0 -0.529964 3.823653 1.876161 13 1 0 -0.507223 2.889537 3.431084 14 6 0 -2.568808 -0.432867 -2.344141 15 1 0 -2.850114 -0.406100 -3.379766 16 1 0 -2.827374 -1.340216 -1.824843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088720 0.000000 3 H 1.089866 1.750053 0.000000 4 C 1.539418 2.159198 2.151905 0.000000 5 H 2.151905 2.496689 3.044208 1.089866 0.000000 6 H 2.159198 3.053700 2.496689 1.088720 1.750053 7 C 2.521740 2.739858 2.742493 1.504874 2.133364 8 H 2.751629 2.528691 3.011872 2.185846 2.593589 9 C 1.504874 2.143510 2.133364 2.521740 2.742494 10 H 2.185846 3.071278 2.593590 2.751629 3.011872 11 C 2.509143 2.657440 3.129862 3.648861 3.641791 12 H 2.792805 2.498316 3.419927 4.025628 3.969664 13 H 3.488876 3.727886 4.041549 4.514607 4.434919 14 C 3.648861 4.003203 3.641791 2.509143 3.129862 15 H 4.514607 4.704725 4.434920 3.488876 4.041548 16 H 4.025628 4.608850 3.969665 2.792805 3.419926 6 7 8 9 10 6 H 0.000000 7 C 2.143510 0.000000 8 H 3.071278 1.079951 0.000000 9 C 2.739858 3.857178 4.175775 0.000000 10 H 2.528691 4.175775 4.725353 1.079951 0.000000 11 C 4.003203 4.912890 5.028083 1.314346 2.075559 12 H 4.608849 5.083113 4.965899 2.102715 3.053664 13 H 4.704725 5.867425 6.054707 2.093144 2.423640 14 C 2.657440 1.314346 2.075559 4.912890 5.028083 15 H 3.727886 2.093144 2.423640 5.867426 6.054707 16 H 2.498316 2.102715 3.053664 5.083113 4.965899 11 12 13 14 15 11 C 0.000000 12 H 1.076944 0.000000 13 H 1.073484 1.814077 0.000000 14 C 6.070434 6.331335 6.974363 0.000000 15 H 6.974363 7.134331 7.920735 1.073484 0.000000 16 H 6.331335 6.755817 7.134331 1.076944 1.814077 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 -0.579980 -0.334262 0.379927 2 1 0 -0.672819 -1.369477 0.055855 3 1 0 -0.334762 -0.355564 1.441634 4 6 0 0.579980 0.334262 -0.379927 5 1 0 0.334762 0.355564 -1.441634 6 1 0 0.672819 1.369477 -0.055855 7 6 0 1.878626 -0.398561 -0.177111 8 1 0 1.822183 -1.463961 -0.344540 9 6 0 -1.878626 0.398561 0.177111 10 1 0 -1.822183 1.463961 0.344540 11 6 0 -3.028051 -0.154369 -0.140058 12 1 0 -3.137175 -1.210126 -0.322481 13 1 0 -3.931403 0.418309 -0.231508 14 6 0 3.028051 0.154369 0.140058 15 1 0 3.931404 -0.418309 0.231506 16 1 0 3.137175 1.210126 0.322480 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492451 1.3261756 1.2944954 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 212.5428862858 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) = -231.691114311 A.U. after 12 cycles Convg = 0.6061D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001757366 0.006299432 -0.003232536 2 1 -0.000348608 -0.001144963 0.002318471 3 1 0.001829579 -0.001166850 0.000798021 4 6 0.001757322 -0.006299412 0.003232564 5 1 -0.001829574 0.001166849 -0.000798028 6 1 0.000348607 0.001144967 -0.002318472 7 6 0.003708204 0.002134210 -0.002458510 8 1 -0.000651134 -0.002423123 -0.000552092 9 6 -0.003708169 -0.002134229 0.002458491 10 1 0.000651124 0.002423127 0.000552095 11 6 0.003347945 0.003990526 0.001405514 12 1 -0.001906269 -0.002058204 -0.001237626 13 1 0.000375864 -0.002018142 0.000052473 14 6 -0.003347835 -0.003990577 -0.001405546 15 1 -0.000375929 0.002018172 -0.000052457 16 1 0.001906239 0.002058218 0.001237636 ------------------------------------------------------------------- Cartesian Forces: Max 0.006299432 RMS 0.002407030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393612 RMS 0.001462401 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 Eigenvalues --- 0.00172 0.00237 0.00237 0.01274 0.01336 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03969 Eigenvalues --- 0.04002 0.05323 0.05336 0.09070 0.09155 Eigenvalues --- 0.12697 0.12745 0.15445 0.15995 0.16000 Eigenvalues --- 0.16000 0.16007 0.16121 0.20851 0.21934 Eigenvalues --- 0.22001 0.23411 0.27609 0.28519 0.30300 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37421 Eigenvalues --- 0.53930 0.595181000.000001000.000001000.00000 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=-1.66235261D-03. Quartic linear search produced a step of 0.02922. Iteration 1 RMS(Cart)= 0.07976153 RMS(Int)= 0.00231307 Iteration 2 RMS(Cart)= 0.00364252 RMS(Int)= 0.00009581 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00009574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R2 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R3 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92311 R4 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R5 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R6 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R7 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R8 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R9 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R10 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R11 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R12 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R13 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R14 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R15 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 A1 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A2 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A3 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A4 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A5 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A6 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A7 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A8 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A9 1.95222 0.00139 -0.00023 0.00235 0.00213 1.95435 A10 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A11 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A12 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A13 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A14 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A15 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A16 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A17 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A18 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A19 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A20 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A21 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A22 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A23 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A24 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 D1 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00145 -0.00055 0.00062 -0.00553 -0.00492 -1.00636 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D6 1.02829 0.00015 0.00004 0.00306 0.00310 1.03139 D7 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D8 1.00145 0.00055 -0.00062 0.00553 0.00492 1.00636 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.99721 -0.00039 -0.00535 -0.11732 -0.12258 -3.11979 D11 0.17688 -0.00114 -0.00489 -0.16160 -0.16656 0.01032 D12 1.23531 -0.00002 -0.00521 -0.11690 -0.12204 1.11327 D13 -1.87379 -0.00077 -0.00475 -0.16118 -0.16601 -2.03980 D14 -0.86866 -0.00002 -0.00509 -0.11630 -0.12132 -0.98998 D15 2.30542 -0.00077 -0.00463 -0.16059 -0.16529 2.14013 D16 0.86867 0.00002 0.00509 0.11630 0.12132 0.98998 D17 -2.30542 0.00077 0.00463 0.16059 0.16529 -2.14013 D18 -1.23531 0.00002 0.00521 0.11690 0.12204 -1.11327 D19 1.87379 0.00077 0.00475 0.16118 0.16601 2.03980 D20 2.99721 0.00039 0.00535 0.11732 0.12258 3.11979 D21 -0.17688 0.00114 0.00489 0.16160 0.16656 -0.01032 D22 -3.09628 -0.00138 0.00059 -0.05116 -0.05047 3.13644 D23 0.04008 -0.00090 0.00045 -0.03675 -0.03619 0.00389 D24 0.01120 -0.00054 0.00010 -0.00440 -0.00441 0.00679 D25 -3.13562 -0.00005 -0.00004 0.01002 0.00987 -3.12575 D26 -0.04008 0.00090 -0.00045 0.03675 0.03619 -0.00389 D27 3.09628 0.00138 -0.00059 0.05116 0.05046 -3.13644 D28 3.13562 0.00005 0.00004 -0.01002 -0.00987 3.12575 D29 -0.01120 0.00054 -0.00010 0.00440 0.00441 -0.00679 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.204404 0.001800 NO RMS Displacement 0.080177 0.001200 NO Predicted change in Energy=-1.044270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934655 1.872630 0.392546 2 1 0 -1.597039 2.760371 -0.134261 3 1 0 -3.021686 1.875649 0.362750 4 6 0 -1.422683 0.610808 -0.341227 5 1 0 -0.335652 0.607789 -0.311431 6 1 0 -1.760299 -0.276934 0.185580 7 6 0 -1.883529 0.566640 -1.776599 8 1 0 -1.609883 1.422493 -2.372093 9 6 0 -1.473809 1.916798 1.827917 10 1 0 -1.747455 1.060945 2.423412 11 6 0 -0.775581 2.891010 2.371817 12 1 0 -0.468056 3.756572 1.813080 13 1 0 -0.470474 2.866270 3.400940 14 6 0 -2.581757 -0.407572 -2.320498 15 1 0 -2.886864 -0.382832 -3.349621 16 1 0 -2.889282 -1.273134 -1.761761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086092 0.000000 3 H 1.087444 1.749106 0.000000 4 C 1.546846 2.166531 2.156900 0.000000 5 H 2.156900 2.501219 3.045778 1.087444 0.000000 6 H 2.166531 3.058460 2.501219 1.086092 1.749106 7 C 2.532471 2.755323 2.754218 1.508184 2.131744 8 H 2.819810 2.607293 3.110933 2.195061 2.556117 9 C 1.508184 2.139380 2.131744 2.532471 2.754218 10 H 2.195061 3.074470 2.556117 2.819810 3.110934 11 C 2.509594 2.640508 3.179983 3.602592 3.550557 12 H 2.778141 2.461535 3.487456 3.930418 3.800778 13 H 3.490212 3.711874 4.089084 4.471870 4.347484 14 C 3.602592 3.973055 3.550557 2.509594 3.179983 15 H 4.471870 4.677811 4.347483 3.490212 4.089084 16 H 3.930417 4.537380 3.800778 2.778141 3.487456 6 7 8 9 10 6 H 0.000000 7 C 2.139380 0.000000 8 H 3.074470 1.077952 0.000000 9 C 2.755323 3.870831 4.231187 0.000000 10 H 2.607293 4.231187 4.811083 1.077952 0.000000 11 C 3.973055 4.882580 5.035602 1.316221 2.072761 12 H 4.537380 5.006498 4.926192 2.096790 3.045615 13 H 4.677811 5.838829 6.058932 2.093461 2.417734 14 C 2.640508 1.316221 2.072761 4.882580 5.035602 15 H 3.711874 2.093461 2.417734 5.838829 6.058932 16 H 2.461535 2.096790 3.045615 5.006498 4.926192 11 12 13 14 15 11 C 0.000000 12 H 1.075154 0.000000 13 H 1.073684 1.820424 0.000000 14 C 6.013379 6.236529 6.921734 0.000000 15 H 6.921734 7.045479 7.871828 1.073684 0.000000 16 H 6.236529 6.628708 7.045479 1.075154 1.820424 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 0.563982 0.268454 0.456113 2 1 0 0.669177 1.339565 0.310339 3 1 0 0.276883 0.112329 1.493288 4 6 0 -0.563982 -0.268454 -0.456113 5 1 0 -0.276883 -0.112329 -1.493288 6 1 0 -0.669177 -1.339566 -0.310339 7 6 0 -1.879315 0.420717 -0.192365 8 1 0 -1.862560 1.493792 -0.293399 9 6 0 1.879315 -0.420717 0.192364 10 1 0 1.862560 -1.493792 0.293399 11 6 0 2.997290 0.182636 -0.151929 12 1 0 3.057504 1.248610 -0.278536 13 1 0 3.905195 -0.361518 -0.331932 14 6 0 -2.997290 -0.182636 0.151928 15 1 0 -3.905195 0.361519 0.331933 16 1 0 -3.057504 -1.248610 0.278536 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538535 1.3394092 1.3161624 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 212.6060644068 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) = -231.692217943 A.U. after 12 cycles Convg = 0.4958D-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 -0.002322374 0.003624635 -0.000770196 2 1 0.000234097 -0.000471286 0.000681774 3 1 0.000608467 -0.000992611 -0.000360645 4 6 0.002322401 -0.003624650 0.000770179 5 1 -0.000608462 0.000992612 0.000360660 6 1 -0.000234097 0.000471288 -0.000681776 7 6 -0.000977761 0.001331558 -0.000723479 8 1 0.000425086 -0.000973913 -0.000215562 9 6 0.000977712 -0.001331540 0.000723489 10 1 -0.000425066 0.000973903 0.000215555 11 6 0.001517756 0.000341477 -0.000258926 12 1 -0.000994449 -0.000390314 -0.000483136 13 1 -0.000535623 -0.000594087 -0.000014728 14 6 -0.001517811 -0.000341446 0.000258943 15 1 0.000535651 0.000594072 0.000014720 16 1 0.000994472 0.000390300 0.000483128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624650 RMS 0.001123279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001184024 RMS 0.000577158 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= 1.06D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00237 0.00237 0.01263 0.01462 Eigenvalues --- 0.02637 0.02681 0.02682 0.02942 0.03921 Eigenvalues --- 0.04000 0.05109 0.05329 0.09095 0.09473 Eigenvalues --- 0.12073 0.12705 0.13784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16079 0.20547 0.21947 Eigenvalues --- 0.22000 0.24034 0.27751 0.28519 0.30341 Eigenvalues --- 0.36428 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37454 Eigenvalues --- 0.53930 0.596631000.000001000.000001000.00000 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=-4.73020295D-04. Quartic linear search produced a step of 0.47761. Iteration 1 RMS(Cart)= 0.07648800 RMS(Int)= 0.00210097 Iteration 2 RMS(Cart)= 0.00279076 RMS(Int)= 0.00006163 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R2 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R3 2.92311 0.00113 0.00670 0.00169 0.00839 2.93151 R4 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R5 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R6 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R7 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R8 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R9 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R10 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R11 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R12 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R13 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R14 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R15 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 A1 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A2 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A3 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A4 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A5 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A6 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A7 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A8 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A9 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A10 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A11 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A12 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91567 A13 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A14 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A15 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A16 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A17 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A18 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A19 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A20 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A21 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 A22 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A23 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A24 2.02126 0.00118 0.00640 0.00572 0.01200 2.03326 D1 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00636 -0.00050 -0.00235 -0.00982 -0.01217 -1.01854 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D6 1.03139 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D7 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D8 1.00636 0.00050 0.00235 0.00982 0.01217 1.01854 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.11979 -0.00001 -0.05855 -0.08414 -0.14267 3.02072 D11 0.01032 0.00017 -0.07955 -0.05201 -0.13160 -0.12128 D12 1.11327 -0.00079 -0.05829 -0.09905 -0.15733 0.95594 D13 -2.03980 -0.00061 -0.07929 -0.06692 -0.14626 -2.18606 D14 -0.98998 -0.00027 -0.05794 -0.09383 -0.15171 -1.14170 D15 2.14013 -0.00009 -0.07894 -0.06170 -0.14064 1.99949 D16 0.98998 0.00027 0.05794 0.09383 0.15172 1.14170 D17 -2.14013 0.00009 0.07894 0.06170 0.14064 -1.99949 D18 -1.11327 0.00079 0.05829 0.09905 0.15733 -0.95594 D19 2.03980 0.00061 0.07929 0.06692 0.14626 2.18606 D20 3.11979 0.00001 0.05855 0.08414 0.14267 -3.02072 D21 -0.01032 -0.00017 0.07955 0.05201 0.13160 0.12128 D22 3.13644 0.00024 -0.02410 0.03172 0.00766 -3.13909 D23 0.00389 -0.00036 -0.01728 -0.00356 -0.02081 -0.01692 D24 0.00679 0.00005 -0.00211 -0.00173 -0.00387 0.00292 D25 -3.12575 -0.00055 0.00471 -0.03702 -0.03234 3.12509 D26 -0.00389 0.00036 0.01728 0.00356 0.02081 0.01692 D27 -3.13644 -0.00024 0.02410 -0.03172 -0.00765 3.13909 D28 3.12575 0.00055 -0.00471 0.03701 0.03234 -3.12509 D29 -0.00679 -0.00005 0.00211 0.00173 0.00387 -0.00292 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.195999 0.001800 NO RMS Displacement 0.076734 0.001200 NO Predicted change in Energy=-3.946611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979145 1.852987 0.396722 2 1 0 -1.693598 2.764752 -0.116117 3 1 0 -3.061751 1.778159 0.360207 4 6 0 -1.378194 0.630451 -0.345403 5 1 0 -0.295587 0.705279 -0.308888 6 1 0 -1.663740 -0.281314 0.167435 7 6 0 -1.840836 0.574776 -1.780803 8 1 0 -1.506165 1.382126 -2.409436 9 6 0 -1.516503 1.908662 1.832121 10 1 0 -1.851173 1.101311 2.460754 11 6 0 -0.754714 2.853705 2.339336 12 1 0 -0.413841 3.682505 1.747136 13 1 0 -0.455658 2.846637 3.370264 14 6 0 -2.602624 -0.370267 -2.288017 15 1 0 -2.901679 -0.363200 -3.318946 16 1 0 -2.943497 -1.199067 -1.695817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084369 0.000000 3 H 1.085803 1.752738 0.000000 4 C 1.551286 2.169630 2.156267 0.000000 5 H 2.156267 2.496603 3.041450 1.085803 0.000000 6 H 2.169630 3.059381 2.496603 1.084369 1.752738 7 C 2.528748 2.754787 2.742752 1.509142 2.138073 8 H 2.884431 2.684418 3.201189 2.200369 2.517125 9 C 1.509142 2.135389 2.138073 2.528748 2.742752 10 H 2.200369 3.071177 2.517126 2.884431 3.201189 11 C 2.504879 2.630335 3.224309 3.541103 3.440876 12 H 2.760603 2.439623 3.544225 3.824099 3.620096 13 H 3.485729 3.700547 4.122355 4.423657 4.259953 14 C 3.541103 3.920692 3.440876 2.504879 3.224309 15 H 4.423657 4.636988 4.259954 3.485729 4.122355 16 H 3.824099 4.446298 3.620096 2.760603 3.544225 6 7 8 9 10 6 H 0.000000 7 C 2.135389 0.000000 8 H 3.071177 1.076568 0.000000 9 C 2.754787 3.864927 4.274126 0.000000 10 H 2.684418 4.274126 4.890464 1.076568 0.000000 11 C 3.920692 4.832051 5.028027 1.315559 2.070712 12 H 4.446298 4.913313 4.874629 2.090360 3.039364 13 H 4.636988 5.797720 6.054196 2.090711 2.412640 14 C 2.630335 1.315559 2.070712 4.832052 5.028027 15 H 3.700547 2.090711 2.412640 5.797720 6.054196 16 H 2.439623 2.090360 3.039364 4.913313 4.874628 11 12 13 14 15 11 C 0.000000 12 H 1.074153 0.000000 13 H 1.073451 1.826189 0.000000 14 C 5.934743 6.123577 6.853765 0.000000 15 H 6.853765 6.944224 7.812273 1.073451 0.000000 16 H 6.123577 6.487128 6.944224 1.074153 1.826189 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 -0.544003 -0.160743 0.529003 2 1 0 -0.652911 -1.235610 0.622035 3 1 0 -0.212383 0.222427 1.489304 4 6 0 0.544003 0.160743 -0.529003 5 1 0 0.212383 -0.222427 -1.489303 6 1 0 0.652911 1.235610 -0.622035 7 6 0 1.870898 -0.456525 -0.160439 8 1 0 1.898757 -1.532727 -0.156946 9 6 0 -1.870898 0.456525 0.160439 10 1 0 -1.898757 1.532727 0.156945 11 6 0 -2.955443 -0.222123 -0.145985 12 1 0 -2.970093 -1.296151 -0.138728 13 1 0 -3.876454 0.267705 -0.399173 14 6 0 2.955443 0.222123 0.145985 15 1 0 3.876454 -0.267705 0.399172 16 1 0 2.970093 1.296151 0.138727 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9225039 1.3639493 1.3466048 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 213.1272111820 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) = -231.692484772 A.U. after 12 cycles Convg = 0.5131D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120274 0.000145564 0.000856934 2 1 0.000036410 0.000029609 -0.000546538 3 1 0.000204294 0.000003695 -0.000059989 4 6 -0.000120315 -0.000145544 -0.000856913 5 1 -0.000204302 -0.000003697 0.000059971 6 1 -0.000036411 -0.000029611 0.000546541 7 6 0.001544276 -0.000086830 -0.000235621 8 1 -0.000357545 0.000705258 0.000217472 9 6 -0.001544190 0.000086789 0.000235600 10 1 0.000357509 -0.000705236 -0.000217462 11 6 -0.000645086 0.000650783 0.000477728 12 1 0.000717822 0.000189780 -0.000014070 13 1 0.000617319 -0.000054259 -0.000274912 14 6 0.000645147 -0.000650822 -0.000477743 15 1 -0.000617352 0.000054281 0.000274922 16 1 -0.000717853 -0.000189761 0.000014079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544276 RMS 0.000512978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037204 RMS 0.000343935 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 5 6 Trust test= 6.76D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01575 Eigenvalues --- 0.02681 0.02682 0.02684 0.03340 0.04078 Eigenvalues --- 0.04082 0.05151 0.05361 0.08982 0.09233 Eigenvalues --- 0.12310 0.12630 0.13829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16080 0.20460 0.21958 Eigenvalues --- 0.22000 0.23748 0.27732 0.28519 0.30414 Eigenvalues --- 0.36487 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37262 0.37474 Eigenvalues --- 0.53930 0.602541000.000001000.000001000.00000 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=-8.54430027D-05. Quartic linear search produced a step of -0.20039. Iteration 1 RMS(Cart)= 0.00820378 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00009351 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R2 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R3 2.93151 0.00054 -0.00168 0.00254 0.00086 2.93237 R4 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R5 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R6 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R7 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R8 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R9 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R10 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R11 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R12 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R13 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R14 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R15 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 A1 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A2 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A3 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A4 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A5 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A6 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A7 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A8 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A9 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A10 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A11 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A12 1.91567 0.00035 0.00099 0.00274 0.00374 1.91941 A13 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A14 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A15 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A16 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A17 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A18 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A19 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A20 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A21 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 A22 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A23 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A24 2.03326 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 D1 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01854 0.00023 0.00244 -0.00032 0.00212 -1.01641 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D6 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D7 -1.02884 -0.00004 -0.00051 0.00057 0.00006 -1.02879 D8 1.01854 -0.00023 -0.00244 0.00032 -0.00212 1.01641 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.02072 0.00040 0.02859 -0.01416 0.01443 3.03515 D11 -0.12128 -0.00010 0.02637 -0.03591 -0.00952 -0.13080 D12 0.95594 0.00021 0.03153 -0.02048 0.01104 0.96697 D13 -2.18606 -0.00029 0.02931 -0.04224 -0.01292 -2.19898 D14 -1.14170 0.00026 0.03040 -0.01729 0.01310 -1.12860 D15 1.99949 -0.00024 0.02818 -0.03904 -0.01086 1.98863 D16 1.14170 -0.00026 -0.03040 0.01729 -0.01310 1.12860 D17 -1.99949 0.00024 -0.02818 0.03904 0.01086 -1.98863 D18 -0.95594 -0.00021 -0.03153 0.02048 -0.01104 -0.96697 D19 2.18606 0.00029 -0.02931 0.04224 0.01292 2.19898 D20 -3.02072 -0.00040 -0.02859 0.01416 -0.01443 -3.03515 D21 0.12128 0.00010 -0.02637 0.03591 0.00952 0.13080 D22 -3.13909 -0.00078 -0.00153 -0.02249 -0.02404 3.12006 D23 -0.01692 0.00017 0.00417 -0.00613 -0.00197 -0.01889 D24 0.00292 -0.00026 0.00078 0.00007 0.00085 0.00377 D25 3.12509 0.00069 0.00648 0.01643 0.02292 -3.13517 D26 0.01692 -0.00017 -0.00417 0.00613 0.00197 0.01889 D27 3.13909 0.00078 0.00153 0.02249 0.02404 -3.12006 D28 -3.12509 -0.00069 -0.00648 -0.01643 -0.02292 3.13517 D29 -0.00292 0.00026 -0.00078 -0.00007 -0.00085 -0.00377 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.018976 0.001800 NO RMS Displacement 0.008224 0.001200 NO Predicted change in Energy=-6.113650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983144 1.853075 0.393783 2 1 0 -1.698646 2.763477 -0.123048 3 1 0 -3.065033 1.772855 0.351139 4 6 0 -1.374194 0.630363 -0.342465 5 1 0 -0.292305 0.710582 -0.299820 6 1 0 -1.658692 -0.280040 0.174367 7 6 0 -1.830794 0.571536 -1.779177 8 1 0 -1.505205 1.386965 -2.402885 9 6 0 -1.526544 1.911902 1.830496 10 1 0 -1.852133 1.096473 2.454204 11 6 0 -0.759776 2.853980 2.336920 12 1 0 -0.410376 3.679748 1.744468 13 1 0 -0.447088 2.838577 3.363551 14 6 0 -2.597563 -0.370542 -2.285602 15 1 0 -2.910251 -0.355139 -3.312232 16 1 0 -2.946962 -1.196310 -1.693149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084844 0.000000 3 H 1.085696 1.753053 0.000000 4 C 1.551743 2.168776 2.155298 0.000000 5 H 2.155298 2.494678 3.039768 1.085696 0.000000 6 H 2.168776 3.058275 2.494678 1.084844 1.753053 7 C 2.527313 2.750424 2.739482 1.508671 2.138873 8 H 2.875246 2.670181 3.188515 2.198850 2.520218 9 C 1.508671 2.138021 2.138873 2.527313 2.739482 10 H 2.198850 3.073221 2.520218 2.875247 3.188515 11 C 2.504840 2.634599 3.228988 3.535687 3.430027 12 H 2.763093 2.446795 3.553140 3.818767 3.606799 13 H 3.485714 3.705187 4.130862 4.412515 4.239411 14 C 3.535687 3.912386 3.430027 2.504840 3.228988 15 H 4.412515 4.622191 4.239411 3.485714 4.130862 16 H 3.818767 4.438854 3.606799 2.763093 3.553140 6 7 8 9 10 6 H 0.000000 7 C 2.138021 0.000000 8 H 3.073221 1.077007 0.000000 9 C 2.750424 3.862498 4.265857 0.000000 10 H 2.670181 4.265857 4.878121 1.077007 0.000000 11 C 3.912386 4.826892 5.017326 1.316021 2.072638 12 H 4.438854 4.908629 4.863748 2.092489 3.042317 13 H 4.622191 5.788071 6.039750 2.091461 2.415779 14 C 2.634599 1.316021 2.072638 4.826892 5.017326 15 H 3.705187 2.091461 2.415779 5.788071 6.039750 16 H 2.446795 2.092489 3.042317 4.908629 4.863748 11 12 13 14 15 11 C 0.000000 12 H 1.074696 0.000000 13 H 1.073304 1.824923 0.000000 14 C 5.928129 6.118014 6.843677 0.000000 15 H 6.843677 6.935409 7.799556 1.073304 0.000000 16 H 6.118014 6.482855 6.935409 1.074696 1.824923 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 -0.541351 0.158489 -0.532726 2 1 0 -0.646224 1.233743 -0.631295 3 1 0 -0.203312 -0.229841 -1.488585 4 6 0 0.541351 -0.158489 0.532726 5 1 0 0.203312 0.229841 1.488585 6 1 0 0.646224 -1.233743 0.631295 7 6 0 1.868939 0.457347 0.166198 8 1 0 1.890724 1.533937 0.145649 9 6 0 -1.868939 -0.457347 -0.166198 10 1 0 -1.890724 -1.533937 -0.145649 11 6 0 -2.952187 0.222541 0.144021 12 1 0 -2.967252 1.297126 0.140467 13 1 0 -3.868339 -0.265581 0.416756 14 6 0 2.952187 -0.222541 -0.144022 15 1 0 3.868339 0.265581 -0.416756 16 1 0 2.967252 -1.297126 -0.140467 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8332968 1.3668608 1.3499644 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 213.1831694955 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) = -231.692528360 A.U. after 13 cycles Convg = 0.5863D-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 -0.000522749 0.000481434 0.000123637 2 1 -0.000054387 -0.000032382 0.000028346 3 1 0.000095543 0.000130612 0.000002550 4 6 0.000522762 -0.000481441 -0.000123643 5 1 -0.000095542 -0.000130612 -0.000002547 6 1 0.000054388 0.000032382 -0.000028347 7 6 -0.000246625 0.000363141 0.000077323 8 1 0.000157314 -0.000172366 -0.000050911 9 6 0.000246588 -0.000363119 -0.000077310 10 1 -0.000157297 0.000172355 0.000050906 11 6 0.000361811 -0.000126699 -0.000040114 12 1 -0.000205024 0.000113590 0.000101056 13 1 -0.000077555 0.000146677 0.000085905 14 6 -0.000361821 0.000126703 0.000040113 15 1 0.000077560 -0.000146680 -0.000085907 16 1 0.000205034 -0.000113596 -0.000101058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522762 RMS 0.000209730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000665010 RMS 0.000125782 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 5 6 7 Trust test= 7.13D-01 RLast= 6.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01261 0.01646 Eigenvalues --- 0.02652 0.02681 0.02681 0.03898 0.04093 Eigenvalues --- 0.04532 0.05158 0.05372 0.08956 0.09157 Eigenvalues --- 0.12291 0.12619 0.13828 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16121 0.20269 0.21956 Eigenvalues --- 0.22001 0.23442 0.27718 0.28519 0.30112 Eigenvalues --- 0.36509 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37506 Eigenvalues --- 0.53930 0.595951000.000001000.000001000.00000 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=-6.48146395D-06. Quartic linear search produced a step of -0.22200. Iteration 1 RMS(Cart)= 0.00698895 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R2 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R3 2.93237 0.00067 -0.00019 0.00204 0.00185 2.93421 R4 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R5 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R6 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R7 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R8 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R9 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R10 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R11 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R12 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R13 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R14 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R15 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 A1 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A2 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A3 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A4 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A5 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A6 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A7 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A8 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A9 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A10 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A11 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A12 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A13 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A14 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A15 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A16 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A17 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A18 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A19 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A20 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A21 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A22 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A23 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A24 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 D1 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D6 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D7 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D8 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.03515 -0.00008 -0.00320 0.00973 0.00653 3.04167 D11 -0.13080 0.00007 0.00211 0.01019 0.01230 -0.11850 D12 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D13 -2.19898 0.00014 0.00287 0.01061 0.01348 -2.18550 D14 -1.12860 -0.00008 -0.00291 0.00969 0.00679 -1.12181 D15 1.98863 0.00008 0.00241 0.01015 0.01256 2.00120 D16 1.12860 0.00008 0.00291 -0.00969 -0.00679 1.12181 D17 -1.98863 -0.00008 -0.00241 -0.01015 -0.01256 -2.00120 D18 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97467 D19 2.19898 -0.00014 -0.00287 -0.01061 -0.01348 2.18550 D20 -3.03515 0.00008 0.00320 -0.00973 -0.00652 -3.04167 D21 0.13080 -0.00007 -0.00211 -0.01019 -0.01230 0.11850 D22 3.12006 0.00022 0.00534 -0.00008 0.00526 3.12531 D23 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D24 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 D25 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 D26 0.01889 0.00014 -0.00044 0.00176 0.00132 0.02021 D27 -3.12006 -0.00022 -0.00534 0.00008 -0.00526 -3.12531 D28 3.13517 0.00030 0.00509 0.00224 0.00733 -3.14068 D29 -0.00377 -0.00006 0.00019 0.00056 0.00075 -0.00302 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.017685 0.001800 NO RMS Displacement 0.006985 0.001200 NO Predicted change in Energy=-7.091167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979262 1.855172 0.394514 2 1 0 -1.690049 2.763955 -0.122412 3 1 0 -3.061582 1.782214 0.353276 4 6 0 -1.378076 0.628266 -0.343195 5 1 0 -0.295756 0.701224 -0.301957 6 1 0 -1.667289 -0.280517 0.173731 7 6 0 -1.836338 0.571893 -1.779911 8 1 0 -1.512095 1.388556 -2.402590 9 6 0 -1.521000 1.911544 1.831229 10 1 0 -1.845243 1.094882 2.453909 11 6 0 -0.759200 2.856594 2.340249 12 1 0 -0.416679 3.687224 1.750649 13 1 0 -0.448768 2.842148 3.367640 14 6 0 -2.598138 -0.373156 -2.288931 15 1 0 -2.908570 -0.358710 -3.316321 16 1 0 -2.940659 -1.203787 -1.699331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084778 0.000000 3 H 1.085560 1.752483 0.000000 4 C 1.552719 2.169617 2.156585 0.000000 5 H 2.156585 2.496226 3.040997 1.085560 0.000000 6 H 2.169617 3.058926 2.496226 1.084778 1.752483 7 C 2.528903 2.752060 2.741639 1.509084 2.138800 8 H 2.873981 2.668820 3.186012 2.199343 2.522809 9 C 1.509084 2.138200 2.138800 2.528903 2.741639 10 H 2.199343 3.073649 2.522809 2.873981 3.186012 11 C 2.505451 2.634343 3.225418 3.542503 3.441170 12 H 2.763546 2.445865 3.546439 3.829582 3.625467 13 H 3.486547 3.705045 4.127548 4.419862 4.251224 14 C 3.542503 3.919170 3.441170 2.505451 3.225418 15 H 4.419862 4.629998 4.251224 3.486547 4.127548 16 H 3.829582 4.449007 3.625467 2.763546 3.546439 6 7 8 9 10 6 H 0.000000 7 C 2.138200 0.000000 8 H 3.073649 1.076940 0.000000 9 C 2.752060 3.864510 4.266008 0.000000 10 H 2.668820 4.266008 4.876763 1.076940 0.000000 11 C 3.919170 4.832784 5.021605 1.316267 2.072689 12 H 4.449007 4.917883 4.871674 2.092620 3.042303 13 H 4.629998 5.794539 6.044762 2.091952 2.416192 14 C 2.634343 1.316267 2.072689 4.832784 5.021605 15 H 3.705045 2.091952 2.416192 5.794539 6.044762 16 H 2.445865 2.092620 3.042303 4.917883 4.871674 11 12 13 14 15 11 C 0.000000 12 H 1.074661 0.000000 13 H 1.073363 1.824786 0.000000 14 C 5.936521 6.128920 6.852355 0.000000 15 H 6.852355 6.946459 7.808422 1.073363 0.000000 16 H 6.128920 6.495754 6.946459 1.074661 1.824786 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 0.543927 0.169880 0.527274 2 1 0 0.649513 1.246905 0.602177 3 1 0 0.210269 -0.196972 1.492952 4 6 0 -0.543927 -0.169880 -0.527274 5 1 0 -0.210269 0.196972 -1.492952 6 1 0 -0.649513 -1.246905 -0.602177 7 6 0 -1.870465 0.454210 -0.169303 8 1 0 -1.890611 1.530956 -0.165735 9 6 0 1.870465 -0.454210 0.169303 10 1 0 1.890611 -1.530956 0.165735 11 6 0 2.956538 0.218972 -0.146658 12 1 0 2.975255 1.293448 -0.153478 13 1 0 3.873089 -0.274626 -0.408198 14 6 0 -2.956538 -0.218972 0.146658 15 1 0 -3.873089 0.274626 0.408198 16 1 0 -2.975255 -1.293448 0.153478 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037740 1.3636358 1.3463994 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 213.0814243562 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) = -231.692535063 A.U. after 13 cycles Convg = 0.3762D-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 -0.000078248 0.000123833 0.000101497 2 1 0.000020257 -0.000013201 0.000004356 3 1 -0.000003148 -0.000031148 -0.000012502 4 6 0.000078248 -0.000123832 -0.000101496 5 1 0.000003148 0.000031148 0.000012502 6 1 -0.000020257 0.000013202 -0.000004356 7 6 -0.000141001 -0.000063717 0.000058066 8 1 -0.000005112 0.000002450 0.000016257 9 6 0.000141005 0.000063713 -0.000058068 10 1 0.000005110 -0.000002449 -0.000016257 11 6 -0.000148535 -0.000094292 -0.000062326 12 1 0.000038552 -0.000026215 0.000003179 13 1 -0.000005215 0.000019700 0.000010081 14 6 0.000148529 0.000094297 0.000062328 15 1 0.000005218 -0.000019702 -0.000010081 16 1 -0.000038551 0.000026214 -0.000003179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148535 RMS 0.000064112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158024 RMS 0.000038234 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 5 6 7 8 Trust test= 9.45D-01 RLast= 3.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01617 Eigenvalues --- 0.02681 0.02681 0.02779 0.03941 0.04088 Eigenvalues --- 0.04595 0.05197 0.05369 0.08964 0.09125 Eigenvalues --- 0.12281 0.12623 0.13832 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16120 0.20391 0.21955 Eigenvalues --- 0.22000 0.22545 0.27556 0.28519 0.31169 Eigenvalues --- 0.36476 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37501 Eigenvalues --- 0.53930 0.613051000.000001000.000001000.00000 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=-4.65167456D-07. Quartic linear search produced a step of -0.05173. Iteration 1 RMS(Cart)= 0.00039090 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R2 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R3 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R4 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R5 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R6 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R7 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R8 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R9 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R10 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R11 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R12 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R13 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R14 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R15 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 A1 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A2 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A3 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A4 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A5 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A6 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A7 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A8 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A9 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A10 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A11 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A12 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A13 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A14 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A15 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A16 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A17 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A18 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A19 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A20 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A21 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A22 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A23 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A24 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 D1 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D6 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D7 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02862 D8 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D11 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D12 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D13 -2.18550 -0.00002 -0.00070 0.00078 0.00009 -2.18542 D14 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12234 D15 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D16 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D17 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D18 -0.97467 0.00003 0.00040 0.00030 0.00070 -0.97397 D19 2.18550 0.00002 0.00070 -0.00078 -0.00009 2.18542 D20 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D21 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D22 3.12531 0.00002 -0.00027 0.00108 0.00080 3.12612 D23 -0.02021 0.00004 0.00007 0.00149 0.00156 -0.01865 D24 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 D25 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 D26 0.02021 -0.00004 -0.00007 -0.00149 -0.00156 0.01865 D27 -3.12531 -0.00002 0.00027 -0.00108 -0.00080 -3.12612 D28 -3.14068 -0.00003 -0.00038 -0.00037 -0.00075 -3.14143 D29 -0.00302 -0.00001 -0.00004 0.00005 0.00001 -0.00301 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001135 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.525910D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5527 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5091 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5091 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = -0.0002 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = -0.0002 ! ! R12 R(11,12) 1.0747 -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) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.699 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4109 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9634 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3532 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9646 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3624 -DE/DX = -0.0001 ! ! A7 A(1,4,5) 108.3532 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4109 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3624 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 107.699 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9646 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9634 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5127 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.8019 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.677 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5127 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.8019 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.677 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8191 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8619 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3187 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8619 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8191 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8378 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -58.229 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.8378 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.9332 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.9332 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 58.229 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 174.2751 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -6.7897 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 55.8447 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -125.22 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -64.2751 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 114.6602 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.2751 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -114.6602 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -55.8447 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 125.22 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -174.2751 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 6.7897 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 179.0672 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -1.158 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 0.1732 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.948 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 1.158 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.0672 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.948 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979262 1.855172 0.394514 2 1 0 -1.690049 2.763955 -0.122412 3 1 0 -3.061582 1.782214 0.353276 4 6 0 -1.378076 0.628266 -0.343195 5 1 0 -0.295756 0.701224 -0.301957 6 1 0 -1.667289 -0.280517 0.173731 7 6 0 -1.836338 0.571893 -1.779911 8 1 0 -1.512095 1.388556 -2.402590 9 6 0 -1.521000 1.911544 1.831229 10 1 0 -1.845243 1.094882 2.453909 11 6 0 -0.759200 2.856594 2.340249 12 1 0 -0.416679 3.687224 1.750649 13 1 0 -0.448768 2.842148 3.367640 14 6 0 -2.598138 -0.373156 -2.288931 15 1 0 -2.908570 -0.358710 -3.316321 16 1 0 -2.940659 -1.203787 -1.699331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084778 0.000000 3 H 1.085560 1.752483 0.000000 4 C 1.552719 2.169617 2.156585 0.000000 5 H 2.156585 2.496226 3.040997 1.085560 0.000000 6 H 2.169617 3.058926 2.496226 1.084778 1.752483 7 C 2.528903 2.752060 2.741639 1.509084 2.138800 8 H 2.873981 2.668820 3.186012 2.199343 2.522809 9 C 1.509084 2.138200 2.138800 2.528903 2.741639 10 H 2.199343 3.073649 2.522809 2.873981 3.186012 11 C 2.505451 2.634343 3.225418 3.542503 3.441170 12 H 2.763546 2.445865 3.546439 3.829582 3.625467 13 H 3.486547 3.705045 4.127548 4.419862 4.251224 14 C 3.542503 3.919170 3.441170 2.505451 3.225418 15 H 4.419862 4.629998 4.251224 3.486547 4.127548 16 H 3.829582 4.449007 3.625467 2.763546 3.546439 6 7 8 9 10 6 H 0.000000 7 C 2.138200 0.000000 8 H 3.073649 1.076940 0.000000 9 C 2.752060 3.864510 4.266008 0.000000 10 H 2.668820 4.266008 4.876763 1.076940 0.000000 11 C 3.919170 4.832784 5.021605 1.316267 2.072689 12 H 4.449007 4.917883 4.871674 2.092620 3.042303 13 H 4.629998 5.794539 6.044762 2.091952 2.416192 14 C 2.634343 1.316267 2.072689 4.832784 5.021605 15 H 3.705045 2.091952 2.416192 5.794539 6.044762 16 H 2.445865 2.092620 3.042303 4.917883 4.871674 11 12 13 14 15 11 C 0.000000 12 H 1.074661 0.000000 13 H 1.073363 1.824786 0.000000 14 C 5.936521 6.128920 6.852355 0.000000 15 H 6.852355 6.946459 7.808422 1.073363 0.000000 16 H 6.128920 6.495754 6.946459 1.074661 1.824786 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 0.543927 0.169880 0.527274 2 1 0 0.649513 1.246905 0.602177 3 1 0 0.210269 -0.196972 1.492952 4 6 0 -0.543927 -0.169880 -0.527274 5 1 0 -0.210269 0.196972 -1.492952 6 1 0 -0.649513 -1.246905 -0.602177 7 6 0 -1.870465 0.454210 -0.169303 8 1 0 -1.890611 1.530956 -0.165735 9 6 0 1.870465 -0.454210 0.169303 10 1 0 1.890611 -1.530956 0.165735 11 6 0 2.956538 0.218972 -0.146658 12 1 0 2.975255 1.293448 -0.153478 13 1 0 3.873089 -0.274626 -0.408198 14 6 0 -2.956538 -0.218972 0.146658 15 1 0 -3.873089 0.274626 0.408198 16 1 0 -2.975255 -1.293448 0.153478 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037740 1.3636358 1.3463994 ********************************************************************** 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 -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462744 0.391638 0.382626 0.234614 -0.049120 -0.043505 2 H 0.391638 0.499307 -0.022600 -0.043505 -0.001048 0.002814 3 H 0.382626 -0.022600 0.501041 -0.049120 0.003368 -0.001048 4 C 0.234614 -0.043505 -0.049120 5.462744 0.382626 0.391638 5 H -0.049120 -0.001048 0.003368 0.382626 0.501041 -0.022600 6 H -0.043505 0.002814 -0.001048 0.391638 -0.022600 0.499307 7 C -0.082108 -0.000105 0.000961 0.273915 -0.045512 -0.049610 8 H -0.000137 0.001403 0.000209 -0.040130 -0.000551 0.002210 9 C 0.273915 -0.049610 -0.045512 -0.082108 0.000961 -0.000105 10 H -0.040130 0.002210 -0.000551 -0.000137 0.000209 0.001403 11 C -0.080069 0.001781 0.000952 0.000761 0.000918 0.000182 12 H -0.001949 0.002262 0.000058 0.000056 0.000061 0.000003 13 H 0.002627 0.000055 -0.000059 -0.000070 -0.000010 0.000000 14 C 0.000761 0.000182 0.000918 -0.080069 0.000952 0.001781 15 H -0.000070 0.000000 -0.000010 0.002627 -0.000059 0.000055 16 H 0.000056 0.000003 0.000061 -0.001949 0.000058 0.002262 7 8 9 10 11 12 1 C -0.082108 -0.000137 0.273915 -0.040130 -0.080069 -0.001949 2 H -0.000105 0.001403 -0.049610 0.002210 0.001781 0.002262 3 H 0.000961 0.000209 -0.045512 -0.000551 0.000952 0.000058 4 C 0.273915 -0.040130 -0.082108 -0.000137 0.000761 0.000056 5 H -0.045512 -0.000551 0.000961 0.000209 0.000918 0.000061 6 H -0.049610 0.002210 -0.000105 0.001403 0.000182 0.000003 7 C 5.268736 0.398230 0.004452 -0.000032 -0.000055 -0.000001 8 H 0.398230 0.459304 -0.000032 0.000000 0.000002 0.000000 9 C 0.004452 -0.000032 5.268736 0.398230 0.544546 -0.054793 10 H -0.000032 0.000000 0.398230 0.459304 -0.040987 0.002309 11 C -0.000055 0.000002 0.544546 -0.040987 5.195589 0.399789 12 H -0.000001 0.000000 -0.054793 0.002309 0.399789 0.469510 13 H 0.000001 0.000000 -0.051139 -0.002113 0.396000 -0.021660 14 C 0.544546 -0.040987 -0.000055 0.000002 0.000000 0.000000 15 H -0.051139 -0.002113 0.000001 0.000000 0.000000 0.000000 16 H -0.054793 0.002309 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002627 0.000761 -0.000070 0.000056 2 H 0.000055 0.000182 0.000000 0.000003 3 H -0.000059 0.000918 -0.000010 0.000061 4 C -0.000070 -0.080069 0.002627 -0.001949 5 H -0.000010 0.000952 -0.000059 0.000058 6 H 0.000000 0.001781 0.000055 0.002262 7 C 0.000001 0.544546 -0.051139 -0.054793 8 H 0.000000 -0.040987 -0.002113 0.002309 9 C -0.051139 -0.000055 0.000001 -0.000001 10 H -0.002113 0.000002 0.000000 0.000000 11 C 0.396000 0.000000 0.000000 0.000000 12 H -0.021660 0.000000 0.000000 0.000000 13 H 0.466138 0.000000 0.000000 0.000000 14 C 0.000000 5.195589 0.396000 0.399789 15 H 0.000000 0.396000 0.466138 -0.021660 16 H 0.000000 0.399789 -0.021660 0.469510 Mulliken atomic charges: 1 1 C -0.451894 2 H 0.215213 3 H 0.228707 4 C -0.451894 5 H 0.228707 6 H 0.215213 7 C -0.207486 8 H 0.220284 9 C -0.207486 10 H 0.220284 11 C -0.419410 12 H 0.204356 13 H 0.210230 14 C -0.419410 15 H 0.210230 16 H 0.204356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007974 2 H 0.000000 3 H 0.000000 4 C -0.007974 5 H 0.000000 6 H 0.000000 7 C 0.012798 8 H 0.000000 9 C 0.012798 10 H 0.000000 11 C -0.004824 12 H 0.000000 13 H 0.000000 14 C -0.004824 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.3975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8978 YY= -36.1947 ZZ= -42.0932 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= 2.8672 ZZ= -3.0313 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3175 YYYY= -93.2355 ZZZZ= -87.8181 XXXY= -3.8998 XXXZ= -36.2485 YYYX= 1.7135 YYYZ= -0.1246 ZZZX= -1.0235 ZZZY= -1.3248 XXYY= -183.2258 XXZZ= -217.9228 YYZZ= -33.4116 XXYZ= 1.2494 YYXZ= -0.6122 ZZXY= 0.2011 N-N= 2.130814243562D+02 E-N=-9.643366107525D+02 KE= 2.312814613338D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt hf/3-21g geom=connectivity||Reactant_Anti_Opt||0,1|C,-1.9792619704,1.855171777 7,0.3945138697|H,-1.6900489394,2.7639545539,-0.1224124676|H,-3.0615821 768,1.7822136722,0.3532755008|C,-1.3780761782,0.6282658819,-0.34319522 32|H,-0.2957559721,0.7012239877,-0.301956854|H,-1.6672892082,-0.280516 8952,0.1737311134|C,-1.8363379916,0.5718934452,-1.7799107037|H,-1.5120 947306,1.3885556421,-2.4025902213|C,-1.5210001522,1.9115442153,1.83122 93492|H,-1.8452433841,1.0948820006,2.4539088586|C,-0.7592000857,2.8565 940174,2.3402492908|H,-0.4166791914,3.687224392,1.7506492644|H,-0.4487 678341,2.8421475366,3.3676399965|C,-2.5981380374,-0.3731563703,-2.2889 306523|H,-2.9085703082,-0.3587098784,-3.3163213523|H,-2.9406589597,-1. 2037867286,-1.6993306191||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6 925351|RMSD=3.762e-009|RMSF=6.411e-005|Thermal=0.|Dipole=0.,0.,0.|PG=C 01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 13:38:36 2011.