Entering Link 1 = C:\G03W\l1.exe PID= 3980. 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 19-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab Reports\Year 3\Computational\Module 3\anti_optimisation.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; ----------------- Anti optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.943 1.14916 0.00243 H -3.471 1.80679 -0.6973 H -4.933 1.35901 0.34996 C -3.28694 0.05045 0.44852 H -3.75894 -0.60718 1.14826 C -1.86209 -0.25157 -0.05165 H -1.74473 0.12847 -1.04498 H -1.15016 0.21641 0.5957 C -1.63077 -1.7741 -0.05387 H -2.3427 -2.24207 -0.70122 H -1.74813 -2.15414 0.93946 C -0.20592 -2.07612 -0.55404 H 0.26608 -1.41848 -1.25378 C 0.45014 -3.17482 -0.10795 H 1.44014 -3.38467 -0.45548 H -0.02186 -3.83246 0.59178 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9998 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.943001 1.149158 0.002434 2 1 0 -3.471001 1.806795 -0.697302 3 1 0 -4.932997 1.359006 0.349958 4 6 0 -3.286939 0.050453 0.448524 5 1 0 -3.758941 -0.607184 1.148258 6 6 0 -1.862085 -0.251569 -0.051649 7 1 0 -1.744732 0.128469 -1.044977 8 1 0 -1.150158 0.216406 0.595699 9 6 0 -1.630774 -1.774097 -0.053872 10 1 0 -2.342701 -2.242072 -0.701220 11 1 0 -1.748127 -2.154135 0.939456 12 6 0 -0.205920 -2.076119 -0.554045 13 1 0 0.266081 -1.418481 -1.253779 14 6 0 0.450142 -3.174824 -0.107955 15 1 0 1.440140 -3.384669 -0.455475 16 1 0 -0.021859 -3.832461 0.591779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.003658 3.096369 3.959266 2.148263 2.790944 9 C 3.727598 4.077158 4.569911 2.514809 2.708485 10 H 3.815302 4.203141 4.558768 2.732978 2.845902 11 H 4.075197 4.619116 4.778395 2.732978 2.545589 12 C 4.967682 5.075263 5.912915 3.875582 4.204707 13 H 5.087949 4.967681 6.108750 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 7.052906 7.150460 7.985489 5.912914 6.108749 16 H 6.367042 6.734948 7.150461 5.075263 4.967682 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 2.790944 14 C 3.727598 4.075197 3.815302 2.509019 3.003658 15 H 4.569910 4.778395 4.558766 3.490808 3.959268 16 H 4.077159 4.619116 4.203142 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691218 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 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 -3.077006 -0.156562 0.098496 2 1 0 -3.131918 -1.219232 0.210819 3 1 0 -3.965229 0.435667 0.170790 4 6 0 -1.882488 0.439273 -0.135328 5 1 0 -1.827576 1.501943 -0.247648 6 6 0 -0.604112 -0.413094 -0.239379 7 1 0 -0.705598 -1.284487 0.373219 8 1 0 -0.453883 -0.707970 -1.256915 9 6 0 0.604112 0.413094 0.239379 10 1 0 0.453883 0.707970 1.256915 11 1 0 0.705598 1.284487 -0.373219 12 6 0 1.882488 -0.439273 0.135328 13 1 0 1.827576 -1.501943 0.247648 14 6 0 3.077006 0.156562 -0.098496 15 1 0 3.965228 -0.435667 -0.170795 16 1 0 3.131918 1.219232 -0.210817 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753033 1.3077883 1.2564107 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 210.9458805347 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) = -231.680294542 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 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.085311 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 -0.001583 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.002666 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.277539 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 -0.032422 6 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 5.451121 7 H -0.000133 0.001584 0.000062 -0.045351 0.001724 0.392744 8 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.382889 9 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.235494 10 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.046820 11 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 7 8 9 10 11 12 1 C -0.000133 -0.001327 0.002974 0.000133 0.000064 -0.000074 2 H 0.001584 0.000271 0.000020 0.000007 0.000001 0.000000 3 H 0.000062 -0.000059 -0.000074 -0.000003 0.000001 0.000000 4 C -0.045351 -0.045504 -0.079870 0.000297 -0.001007 0.004563 5 H 0.001724 0.001060 -0.002282 0.000477 0.001669 0.000020 6 C 0.392744 0.382889 0.235494 -0.046820 -0.044334 -0.079870 7 H 0.490198 -0.022753 -0.044334 -0.001510 0.003005 -0.001007 8 H -0.022753 0.492632 -0.046820 0.003303 -0.001510 0.000297 9 C -0.044334 -0.046820 5.451121 0.382889 0.392744 0.277539 10 H -0.001510 0.003303 0.382889 0.492632 -0.022753 -0.045504 11 H 0.003005 -0.001510 0.392744 -0.022753 0.490198 -0.045351 12 C -0.001007 0.000297 0.277539 -0.045504 -0.045351 5.278820 13 H 0.001669 0.000477 -0.032422 0.001060 0.001724 0.398196 14 C 0.000064 0.000133 -0.085311 -0.001327 -0.000133 0.540405 15 H 0.000001 -0.000003 0.002666 -0.000059 0.000062 -0.051049 16 H 0.000001 0.000007 -0.001583 0.000271 0.001584 -0.054113 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 -0.000074 0.000020 7 H 0.001669 0.000064 0.000001 0.000001 8 H 0.000477 0.000133 -0.000003 0.000007 9 C -0.032422 -0.085311 0.002666 -0.001583 10 H 0.001060 -0.001327 -0.000059 0.000271 11 H 0.001724 -0.000133 0.000062 0.001584 12 C 0.398196 0.540405 -0.051049 -0.054113 13 H 0.446657 -0.038773 -0.001300 0.001977 14 C -0.038773 5.213514 0.393662 0.400332 15 H -0.001300 0.393662 0.465117 -0.018968 16 H 0.001977 0.400332 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.236906 11 H 0.224036 12 C -0.222873 13 H 0.222995 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 -0.008312 2 H 0.000000 3 H 0.000000 4 C 0.000122 5 H 0.000000 6 C 0.008191 7 H 0.000000 8 H 0.000000 9 C 0.008190 10 H 0.000000 11 H 0.000000 12 C 0.000122 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= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3572 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= -18.9093 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2718 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= -1.0083 ZZXY= 1.4117 N-N= 2.109458805347D+02 E-N=-9.599511013647D+02 KE= 2.311246841994D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019075197 -0.046036828 0.021993566 2 1 -0.003158757 0.003796376 -0.001787357 3 1 -0.001974441 0.005083595 -0.002080325 4 6 -0.007858372 0.052230581 -0.030922077 5 1 0.002351039 -0.003484294 0.002686858 6 6 -0.029572180 -0.016174530 0.015939590 7 1 0.001320218 0.005558763 -0.007560241 8 1 0.008290066 0.004404690 0.005765514 9 6 0.029572119 0.016174431 -0.015939697 10 1 -0.008290099 -0.004404679 -0.005765509 11 1 -0.001320207 -0.005558754 0.007560226 12 6 0.007858363 -0.052230618 0.030922040 13 1 -0.002350984 0.003484371 -0.002686754 14 6 -0.019075096 0.046036964 -0.021993378 15 1 0.001974348 -0.005083731 0.002080131 16 1 0.003158784 -0.003796336 0.001787413 ------------------------------------------------------------------- Cartesian Forces: Max 0.052230618 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840191 RMS 0.009138563 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=-1.52786219D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012003 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 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R10 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 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 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 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 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A13 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A14 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A18 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 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 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D2 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D3 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D4 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D5 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D6 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D7 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D8 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D9 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D10 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D11 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D12 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D19 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D20 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D21 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D22 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D23 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D24 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D25 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D26 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00547 -0.00543 -0.00543 D29 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.116204 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 -3.955779 1.148745 0.003895 2 1 0 -3.532493 1.819516 -0.718577 3 1 0 -4.943715 1.361331 0.364416 4 6 0 -3.284215 0.101474 0.427766 5 1 0 -3.734740 -0.557915 1.145755 6 6 0 -1.874101 -0.247405 -0.034716 7 1 0 -1.728886 0.163620 -1.025536 8 1 0 -1.154529 0.210442 0.635845 9 6 0 -1.618758 -1.778261 -0.070805 10 1 0 -2.338330 -2.236108 -0.741365 11 1 0 -1.763973 -2.189285 0.920016 12 6 0 -0.208644 -2.127140 -0.533286 13 1 0 0.241881 -1.467750 -1.251276 14 6 0 0.462920 -3.174410 -0.109415 15 1 0 1.450856 -3.386996 -0.469936 16 1 0 0.039634 -3.845182 0.613056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 2.506813 2.736803 3.488534 1.524476 2.225288 7 H 2.643720 2.467634 3.701568 2.129553 3.042790 8 H 3.021055 3.174632 3.969401 2.142600 2.740050 9 C 3.746279 4.126256 4.593668 2.560414 2.728853 10 H 3.824759 4.227840 4.577373 2.779542 2.885743 11 H 4.097040 4.677941 4.798575 2.793031 2.568316 12 C 5.006097 5.163177 5.949470 3.917841 4.208919 13 H 5.103121 5.033467 6.124097 4.208919 4.731497 14 C 6.182833 6.424462 7.073130 5.006097 5.103122 15 H 7.073130 7.211335 8.008326 5.949470 6.124097 16 H 6.424462 6.828041 7.211336 5.163177 5.033467 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166689 2.160972 0.000000 10 H 2.160972 2.492161 3.046917 1.084924 0.000000 11 H 2.166688 3.053288 2.492161 1.082476 1.758484 12 C 2.560414 2.793031 2.779542 1.524476 2.142600 13 H 2.728853 2.568316 2.885743 2.225288 2.740050 14 C 3.746279 4.097040 3.824759 2.506813 3.021056 15 H 4.593668 4.798575 4.577373 3.488534 3.969402 16 H 4.126256 4.677942 4.227840 2.736804 3.174632 11 12 13 14 15 11 H 0.000000 12 C 2.129553 0.000000 13 H 3.042790 1.073907 0.000000 14 C 2.643720 1.314322 2.065283 0.000000 15 H 3.701568 2.084512 2.399087 1.072933 0.000000 16 H 2.467634 2.080243 3.028006 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 -3.086559 -0.139233 0.103073 2 1 0 -3.187526 -1.197661 0.246618 3 1 0 -3.974190 0.460309 0.165083 4 6 0 -1.912591 0.400635 -0.137312 5 1 0 -1.838847 1.463815 -0.269546 6 6 0 -0.618239 -0.396741 -0.250762 7 1 0 -0.723619 -1.302451 0.332624 8 1 0 -0.458293 -0.672841 -1.287703 9 6 0 0.618239 0.396741 0.250762 10 1 0 0.458293 0.672841 1.287703 11 1 0 0.723619 1.302451 -0.332624 12 6 0 1.912591 -0.400635 0.137312 13 1 0 1.838846 -1.463815 0.269546 14 6 0 3.086559 0.139233 -0.103073 15 1 0 3.974190 -0.460310 -0.165083 16 1 0 3.187526 1.197661 -0.246617 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162857 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 211.2487308852 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) = -231.688455770 A.U. after 11 cycles Convg = 0.3017D-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 -0.000325438 -0.001674707 -0.000042086 2 1 -0.002056457 0.002389227 -0.000960073 3 1 0.000039573 0.001939118 -0.000998412 4 6 0.005524510 -0.002731911 -0.002081123 5 1 0.001097867 -0.001468945 0.002332391 6 6 -0.005364447 -0.003801339 0.002758695 7 1 0.002908536 0.001253538 -0.000702770 8 1 0.001165314 0.000169910 0.000026782 9 6 0.005364459 0.003801369 -0.002758673 10 1 -0.001165279 -0.000169922 -0.000026789 11 1 -0.002908545 -0.001253544 0.000702779 12 6 -0.005524547 0.002731878 0.002081070 13 1 -0.001097853 0.001468969 -0.002332362 14 6 0.000325402 0.001674669 0.000042042 15 1 -0.000039570 -0.001939108 0.000998420 16 1 0.002056476 -0.002389201 0.000960109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524547 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004843772 RMS 0.001850571 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=-2.53124658D-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)= 0.06691868 RMS(Int)= 0.00168453 Iteration 2 RMS(Cart)= 0.00228347 RMS(Int)= 0.00002000 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 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R2 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R3 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R4 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R5 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R6 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R7 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R8 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R9 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R10 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R11 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R12 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R13 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 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 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A2 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A3 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A4 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A5 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A6 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A7 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A8 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 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 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A12 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A13 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A14 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A15 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A16 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A17 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A18 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A19 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A20 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A21 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 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 -3.13337 0.00006 0.00042 -0.00128 -0.00090 -3.13427 D2 0.01357 0.00028 0.00070 0.01033 0.01106 0.02463 D3 0.00543 0.00018 0.00028 0.00223 0.00247 0.00789 D4 -3.13082 0.00041 0.00055 0.01383 0.01442 -3.11639 D5 -0.46458 0.00049 0.00303 0.11749 0.12053 -0.34406 D6 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D7 -2.57788 0.00069 0.00206 0.11204 0.11413 -2.46375 D8 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D9 -1.54207 0.00108 0.00147 0.12711 0.12856 -1.41351 D10 0.56894 0.00090 0.00233 0.12332 0.12563 0.69456 D11 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D12 -1.03810 0.00105 0.00047 0.01490 0.01537 -1.02274 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D19 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D20 -0.56894 -0.00090 -0.00233 -0.12332 -0.12562 -0.69456 D21 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D22 1.54206 -0.00108 -0.00147 -0.12711 -0.12856 1.41351 D23 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 D24 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D25 0.46458 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D26 3.13082 -0.00041 -0.00055 -0.01383 -0.01442 3.11639 D27 -0.01357 -0.00028 -0.00070 -0.01033 -0.01106 -0.02463 D28 -0.00543 -0.00018 -0.00028 -0.00223 -0.00247 -0.00789 D29 3.13337 -0.00006 -0.00042 0.00128 0.00089 3.13427 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.138344 0.001800 NO RMS Displacement 0.067067 0.001200 NO Predicted change in Energy=-1.484855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.953806 1.119919 -0.015259 2 1 0 -3.569801 1.765095 -0.784034 3 1 0 -4.936435 1.343554 0.353670 4 6 0 -3.255514 0.108443 0.450329 5 1 0 -3.676341 -0.520196 1.216122 6 6 0 -1.852176 -0.248464 0.000538 7 1 0 -1.659033 0.208706 -0.964406 8 1 0 -1.132985 0.154435 0.709053 9 6 0 -1.640683 -1.777202 -0.106059 10 1 0 -2.359874 -2.180101 -0.814574 11 1 0 -1.833826 -2.234372 0.858885 12 6 0 -0.237345 -2.134108 -0.555850 13 1 0 0.183482 -1.505469 -1.321643 14 6 0 0.460947 -3.145585 -0.090262 15 1 0 1.443576 -3.369219 -0.459191 16 1 0 0.076942 -3.790760 0.678514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073164 1.827500 0.000000 4 C 1.314332 2.089719 2.088142 0.000000 5 H 2.069605 3.038837 2.409404 1.076440 0.000000 6 C 2.507902 2.760473 3.488822 1.516263 2.208860 7 H 2.645217 2.471014 3.710332 2.135481 3.058682 8 H 3.068195 3.280489 4.000817 2.138734 2.679722 9 C 3.708381 4.090111 4.562066 2.544190 2.733519 10 H 3.750954 4.126673 4.518806 2.763980 2.934637 11 H 4.063215 4.659241 4.762665 2.770721 2.541826 12 C 4.969207 5.134308 5.916317 3.892399 4.191812 13 H 5.071140 5.007269 6.094027 4.191812 4.723267 14 C 6.139234 6.390855 7.034286 4.969207 5.071140 15 H 7.034286 7.183360 7.973426 5.916317 6.094027 16 H 6.390855 6.804800 7.183360 5.134308 5.007269 6 7 8 9 10 6 C 0.000000 7 H 1.085092 0.000000 8 H 1.086995 1.755032 0.000000 9 C 1.546975 2.163545 2.157171 0.000000 10 H 2.157171 2.493999 3.045777 1.086995 0.000000 11 H 2.163545 3.053453 2.493999 1.085092 1.755032 12 C 2.544189 2.770721 2.763979 1.516263 2.138734 13 H 2.733519 2.541826 2.934637 2.208860 2.679722 14 C 3.708381 4.063215 3.750954 2.507902 3.068195 15 H 4.562066 4.762665 4.518805 3.488822 4.000817 16 H 4.090111 4.659241 4.126672 2.760473 3.280489 11 12 13 14 15 11 H 0.000000 12 C 2.135481 0.000000 13 H 3.058682 1.076440 0.000000 14 C 2.645217 1.314332 2.069605 0.000000 15 H 3.710332 2.088142 2.409404 1.073164 0.000000 16 H 2.471014 2.089719 3.038837 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 -3.063901 -0.143143 0.120700 2 1 0 -3.170988 -1.199111 0.288606 3 1 0 -3.956855 0.447911 0.191190 4 6 0 -1.898657 0.397464 -0.157540 5 1 0 -1.829401 1.460386 -0.312853 6 6 0 -0.603267 -0.376888 -0.303820 7 1 0 -0.706309 -1.341070 0.183172 8 1 0 -0.407400 -0.556233 -1.357873 9 6 0 0.603267 0.376888 0.303820 10 1 0 0.407400 0.556233 1.357873 11 1 0 0.706309 1.341070 -0.183172 12 6 0 1.898657 -0.397464 0.157541 13 1 0 1.829401 -1.460386 0.312853 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): 18.7746168 1.3030734 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 211.7678409201 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) = -231.690134001 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 -0.001272833 0.000547962 -0.001304226 2 1 -0.000531014 0.000422224 0.000005611 3 1 -0.000189457 0.000324642 -0.000453122 4 6 0.003370429 -0.002134535 0.000472871 5 1 0.000558756 0.000291537 0.001050774 6 6 -0.001689983 0.000074189 0.000232416 7 1 0.001065846 0.000718682 0.000616326 8 1 -0.000035327 -0.000507412 -0.000036542 9 6 0.001689984 -0.000074184 -0.000232418 10 1 0.000035329 0.000507409 0.000036542 11 1 -0.001065850 -0.000718684 -0.000616325 12 6 -0.003370423 0.002134551 -0.000472855 13 1 -0.000558763 -0.000291550 -0.001050788 14 6 0.001272842 -0.000547952 0.001304243 15 1 0.000189455 -0.000324646 0.000453117 16 1 0.000531008 -0.000422233 -0.000005623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370429 RMS 0.001066093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676028 RMS 0.000764011 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)= 0.09323382 RMS(Int)= 0.00325767 Iteration 2 RMS(Cart)= 0.00434890 RMS(Int)= 0.00005686 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00005655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R2 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R3 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R4 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R5 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R6 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R7 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R8 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R9 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R10 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R11 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R12 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R13 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 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 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A2 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A3 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A4 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A5 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A6 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A7 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A8 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A9 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A10 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A11 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A12 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A13 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A14 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A15 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A16 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A17 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A18 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A19 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A20 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A21 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 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 -3.13427 0.00004 -0.00124 0.00000 -0.00135 -3.13562 D2 0.02463 -0.00012 0.01533 0.00000 0.01545 0.04008 D3 0.00789 -0.00009 0.00342 0.00000 0.00331 0.01120 D4 -3.11639 -0.00025 0.02000 0.00000 0.02011 -3.09628 D5 -0.34406 0.00082 0.16712 0.00000 0.16718 -0.17688 D6 1.71137 0.00087 0.16232 0.00000 0.16242 1.87379 D7 -2.46375 0.00079 0.15825 0.00000 0.15833 -2.30542 D8 2.81425 0.00066 0.18305 0.00000 0.18296 2.99721 D9 -1.41351 0.00072 0.17826 0.00000 0.17820 -1.23531 D10 0.69456 0.00063 0.17419 0.00000 0.17410 0.86866 D11 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D12 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D19 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D20 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D21 2.46375 -0.00079 -0.15825 0.00000 -0.15833 2.30542 D22 1.41351 -0.00072 -0.17826 0.00000 -0.17820 1.23531 D23 -1.71137 -0.00087 -0.16232 0.00000 -0.16242 -1.87379 D24 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D25 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17688 D26 3.11639 0.00025 -0.02000 0.00000 -0.02011 3.09629 D27 -0.02463 0.00012 -0.01533 0.00000 -0.01545 -0.04008 D28 -0.00789 0.00009 -0.00342 0.00000 -0.00331 -0.01120 D29 3.13427 -0.00004 0.00124 0.00000 0.00135 3.13562 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.186101 0.001800 NO RMS Displacement 0.093504 0.001200 NO Predicted change in Energy=-1.151672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.948668 1.075830 -0.039556 2 1 0 -3.618629 1.677527 -0.869523 3 1 0 -4.923186 1.319374 0.339085 4 6 0 -3.216055 0.116473 0.480462 5 1 0 -3.596461 -0.461657 1.309528 6 6 0 -1.822602 -0.253735 0.049322 7 1 0 -1.560553 0.261232 -0.873419 8 1 0 -1.108239 0.069561 0.806272 9 6 0 -1.670257 -1.771931 -0.154843 10 1 0 -2.384620 -2.095227 -0.911793 11 1 0 -1.932307 -2.286898 0.767898 12 6 0 -0.276805 -2.142139 -0.585983 13 1 0 0.103601 -1.564008 -1.415049 14 6 0 0.455809 -3.101496 -0.065965 15 1 0 1.430327 -3.345038 -0.444606 16 1 0 0.125770 -3.703191 0.764003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076944 0.000000 3 H 1.073484 1.814077 0.000000 4 C 1.314346 2.102715 2.093144 0.000000 5 H 2.075559 3.053664 2.423640 1.079951 0.000000 6 C 2.509143 2.792805 3.488876 1.504874 2.185846 7 H 2.657440 2.498316 3.727886 2.143510 3.071278 8 H 3.129863 3.419927 4.041549 2.133364 2.593590 9 C 3.648861 4.025627 4.514607 2.521740 2.751629 10 H 3.641791 3.969664 4.434919 2.742494 3.011872 11 H 4.003203 4.608849 4.704725 2.739858 2.528691 12 C 4.912890 5.083112 5.867425 3.857178 4.175775 13 H 5.028082 4.965898 6.054706 4.175775 4.725353 14 C 6.070433 6.331335 6.974362 4.912890 5.028083 15 H 6.974362 7.134330 7.920735 5.867425 6.054706 16 H 6.331335 6.755816 7.134330 5.083112 4.965898 6 7 8 9 10 6 C 0.000000 7 H 1.088720 0.000000 8 H 1.089866 1.750053 0.000000 9 C 1.539419 2.159198 2.151905 0.000000 10 H 2.151905 2.496689 3.044208 1.089866 0.000000 11 H 2.159198 3.053700 2.496689 1.088720 1.750053 12 C 2.521740 2.739858 2.742494 1.504874 2.133364 13 H 2.751628 2.528690 3.011871 2.185846 2.593590 14 C 3.648861 4.003203 3.641791 2.509143 3.129863 15 H 4.514606 4.704724 4.434918 3.488876 4.041549 16 H 4.025627 4.608849 3.969663 2.792805 3.419928 11 12 13 14 15 11 H 0.000000 12 C 2.143510 0.000000 13 H 3.071278 1.079951 0.000000 14 C 2.657440 1.314346 2.075559 0.000000 15 H 3.727886 2.093144 2.423640 1.073484 0.000000 16 H 2.498316 2.102715 3.053664 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 3.028051 0.154369 0.140058 2 1 0 3.137175 1.210126 0.322481 3 1 0 3.931403 -0.418309 0.231508 4 6 0 1.878626 -0.398561 -0.177111 5 1 0 1.822183 -1.463961 -0.344540 6 6 0 0.579980 0.334261 -0.379927 7 1 0 0.672819 1.369477 -0.055856 8 1 0 0.334761 0.355563 -1.441634 9 6 0 -0.579980 -0.334262 0.379927 10 1 0 -0.334762 -0.355563 1.441634 11 1 0 -0.672819 -1.369477 0.055856 12 6 0 -1.878626 0.398561 0.177112 13 1 0 -1.822183 1.463961 0.344539 14 6 0 -3.028051 -0.154369 -0.140058 15 1 0 -3.931403 0.418309 -0.231509 16 1 0 -3.137174 -1.210126 -0.322483 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492366 1.3261757 1.2944955 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 212.5428869843 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) = -231.691114323 A.U. after 12 cycles Convg = 0.4777D-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 -0.002776321 0.003313929 -0.003227672 2 1 0.001938519 -0.001832409 0.001512044 3 1 -0.000492362 -0.001920828 0.000533718 4 6 0.000241382 -0.000278591 0.004920666 5 1 -0.000578917 0.002243278 -0.001110372 6 6 0.004258067 0.005142160 -0.002940719 7 1 -0.001676387 -0.000216100 0.001987667 8 1 -0.001894900 -0.001245466 -0.000451469 9 6 -0.004258083 -0.005142186 0.002940681 10 1 0.001894857 0.001245476 0.000451477 11 1 0.001676395 0.000216103 -0.001987676 12 6 -0.000241312 0.000278682 -0.004920557 13 1 0.000578878 -0.002243352 0.001110306 14 6 0.002776399 -0.003313836 0.003227762 15 1 0.000492350 0.001920802 -0.000533739 16 1 -0.001938565 0.001832338 -0.001512117 ------------------------------------------------------------------- Cartesian Forces: Max 0.005142186 RMS 0.002407020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393589 RMS 0.001462393 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=-1.66232862D-03. Quartic linear search produced a step of 0.02923. Iteration 1 RMS(Cart)= 0.07976122 RMS(Int)= 0.00231303 Iteration 2 RMS(Cart)= 0.00364245 RMS(Int)= 0.00009580 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00009573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R2 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R3 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R4 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R5 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R6 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R7 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R8 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92311 R9 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R10 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R11 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R12 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R13 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 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 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A2 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A3 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A4 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A5 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A6 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A7 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A8 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A9 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A10 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A11 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A12 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A13 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A14 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A15 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A16 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A17 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A18 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A19 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A20 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A21 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 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 -3.13562 -0.00005 -0.00004 0.01002 0.00987 -3.12575 D2 0.04008 -0.00090 0.00045 -0.03675 -0.03619 0.00389 D3 0.01120 -0.00054 0.00010 -0.00440 -0.00441 0.00679 D4 -3.09628 -0.00138 0.00059 -0.05116 -0.05046 3.13644 D5 -0.17688 0.00114 0.00489 0.16160 0.16656 -0.01032 D6 1.87379 0.00077 0.00475 0.16118 0.16601 2.03980 D7 -2.30542 0.00077 0.00463 0.16059 0.16529 -2.14013 D8 2.99721 0.00039 0.00535 0.11732 0.12258 3.11980 D9 -1.23531 0.00002 0.00521 0.11690 0.12204 -1.11327 D10 0.86866 0.00002 0.00509 0.11630 0.12132 0.98998 D11 1.02829 0.00015 0.00004 0.00306 0.00310 1.03139 D12 -1.00145 -0.00055 0.00062 -0.00554 -0.00492 -1.00636 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.00145 0.00055 -0.00062 0.00554 0.00492 1.00636 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D19 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D20 -0.86866 -0.00002 -0.00509 -0.11630 -0.12132 -0.98998 D21 2.30542 -0.00077 -0.00463 -0.16058 -0.16529 2.14013 D22 1.23531 -0.00002 -0.00521 -0.11690 -0.12204 1.11327 D23 -1.87379 -0.00077 -0.00475 -0.16118 -0.16601 -2.03980 D24 -2.99721 -0.00039 -0.00535 -0.11732 -0.12259 -3.11980 D25 0.17688 -0.00114 -0.00489 -0.16160 -0.16655 0.01032 D26 3.09629 0.00138 -0.00059 0.05116 0.05046 -3.13644 D27 -0.04008 0.00090 -0.00045 0.03675 0.03619 -0.00389 D28 -0.01120 0.00054 -0.00010 0.00440 0.00441 -0.00679 D29 3.13562 0.00005 0.00004 -0.01001 -0.00986 3.12576 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.182461 0.001800 NO RMS Displacement 0.080176 0.001200 NO Predicted change in Energy=-1.044254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.941447 1.041937 -0.052430 2 1 0 -3.616664 1.580973 -0.924160 3 1 0 -4.925858 1.279581 0.304301 4 6 0 -3.185374 0.139650 0.536355 5 1 0 -3.558765 -0.386655 1.399815 6 6 0 -1.798324 -0.255477 0.095232 7 1 0 -1.514728 0.307049 -0.789490 8 1 0 -1.086012 -0.004029 0.877485 9 6 0 -1.694535 -1.770189 -0.200753 10 1 0 -2.406846 -2.021636 -0.983006 11 1 0 -1.978131 -2.332714 0.683969 12 6 0 -0.307485 -2.165315 -0.641876 13 1 0 0.065906 -1.639010 -1.505336 14 6 0 0.448588 -3.067603 -0.053091 15 1 0 1.432999 -3.305247 -0.409823 16 1 0 0.123805 -3.606639 0.818639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075154 0.000000 3 H 1.073684 1.820424 0.000000 4 C 1.316221 2.096790 2.093461 0.000000 5 H 2.072761 3.045615 2.417734 1.077952 0.000000 6 C 2.509594 2.778141 3.490212 1.508185 2.195061 7 H 2.640508 2.461534 3.711874 2.139380 3.074470 8 H 3.179984 3.487456 4.089084 2.131744 2.556117 9 C 3.602592 3.930417 4.471870 2.532471 2.819811 10 H 3.550556 3.800777 4.347483 2.754218 3.110934 11 H 3.973055 4.537380 4.677812 2.755324 2.607294 12 C 4.882580 5.006497 5.838829 3.870831 4.231188 13 H 5.035602 4.926192 6.058933 4.231188 4.811084 14 C 6.013379 6.236529 6.921734 4.882581 5.035602 15 H 6.921735 7.045479 7.871828 5.838830 6.058933 16 H 6.236529 6.628707 7.045479 5.006498 4.926193 6 7 8 9 10 6 C 0.000000 7 H 1.086092 0.000000 8 H 1.087444 1.749106 0.000000 9 C 1.546846 2.166531 2.156900 0.000000 10 H 2.156900 2.501219 3.045778 1.087444 0.000000 11 H 2.166531 3.058460 2.501219 1.086092 1.749106 12 C 2.532471 2.755324 2.754218 1.508185 2.131744 13 H 2.819811 2.607295 3.110935 2.195061 2.556117 14 C 3.602592 3.973056 3.550557 2.509594 3.179983 15 H 4.471871 4.677812 4.347484 3.490212 4.089084 16 H 3.930418 4.537380 3.800778 2.778141 3.487456 11 12 13 14 15 11 H 0.000000 12 C 2.139380 0.000000 13 H 3.074470 1.077952 0.000000 14 C 2.640508 1.316221 2.072761 0.000000 15 H 3.711874 2.093461 2.417734 1.073684 0.000000 16 H 2.461534 2.096790 3.045615 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 2.997289 -0.182636 -0.151929 2 1 0 3.057504 -1.248610 -0.278536 3 1 0 3.905195 0.361518 -0.331933 4 6 0 1.879315 0.420717 0.192364 5 1 0 1.862561 1.493793 0.293399 6 6 0 0.563982 -0.268454 0.456113 7 1 0 0.669177 -1.339565 0.310340 8 1 0 0.276883 -0.112328 1.493288 9 6 0 -0.563982 0.268454 -0.456113 10 1 0 -0.276883 0.112328 -1.493288 11 1 0 -0.669177 1.339565 -0.310339 12 6 0 -1.879315 -0.420717 -0.192364 13 1 0 -1.862561 -1.493793 -0.293399 14 6 0 -2.997289 0.182636 0.151929 15 1 0 -3.905195 -0.361518 0.331931 16 1 0 -3.057504 1.248610 0.278535 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538522 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 212.6060621163 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) = -231.692217950 A.U. after 12 cycles Convg = 0.6374D-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 -0.000727712 -0.000131572 -0.001392958 2 1 0.000959182 -0.000277422 0.000614503 3 1 0.000287897 -0.000421627 0.000615927 4 6 -0.001315141 -0.001218038 0.000197799 5 1 0.000207579 0.001062721 0.000055600 6 6 0.002446462 0.003622729 -0.000121712 7 1 -0.000720609 -0.000266827 0.000388862 8 1 -0.000214683 -0.001170391 -0.000263924 9 6 -0.002446450 -0.003622702 0.000121740 10 1 0.000214689 0.001170390 0.000263919 11 1 0.000720611 0.000266829 -0.000388860 12 6 0.001315106 0.001217970 -0.000197854 13 1 -0.000207561 -0.001062687 -0.000055571 14 6 0.000727675 0.000131513 0.001392905 15 1 -0.000287881 0.000421659 -0.000615900 16 1 -0.000959165 0.000277454 -0.000614476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003622729 RMS 0.001123252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001183995 RMS 0.000577142 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=-4.72961127D-04. Quartic linear search produced a step of 0.47763. Iteration 1 RMS(Cart)= 0.07648675 RMS(Int)= 0.00210089 Iteration 2 RMS(Cart)= 0.00279066 RMS(Int)= 0.00006163 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R2 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R3 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 R4 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R5 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R6 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R7 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R8 2.92311 0.00113 0.00670 0.00169 0.00839 2.93151 R9 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R10 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R11 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R12 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R13 2.48730 -0.00080 0.00169 -0.00294 -0.00125 2.48605 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 2.02126 0.00118 0.00640 0.00572 0.01199 2.03325 A2 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A3 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A4 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A5 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A6 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A7 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91568 A8 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 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 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A12 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A13 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A14 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A15 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A16 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A17 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A18 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91568 A19 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A20 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A21 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 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 0.01199 2.03325 D1 -3.12575 -0.00055 0.00471 -0.03701 -0.03234 3.12509 D2 0.00389 -0.00036 -0.01728 -0.00356 -0.02081 -0.01692 D3 0.00679 0.00005 -0.00211 -0.00173 -0.00387 0.00292 D4 3.13644 0.00024 -0.02410 0.03172 0.00766 -3.13909 D5 -0.01032 -0.00017 0.07955 0.05201 0.13160 0.12128 D6 2.03980 0.00061 0.07929 0.06692 0.14625 2.18606 D7 -2.14013 0.00009 0.07895 0.06170 0.14064 -1.99949 D8 3.11980 0.00001 0.05855 0.08413 0.14267 -3.02072 D9 -1.11327 0.00079 0.05829 0.09905 0.15733 -0.95594 D10 0.98998 0.00027 0.05794 0.09383 0.15171 1.14169 D11 1.03139 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D12 -1.00636 -0.00050 -0.00235 -0.00982 -0.01217 -1.01854 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00636 0.00050 0.00235 0.00982 0.01217 1.01854 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D19 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D20 -0.98998 -0.00027 -0.05795 -0.09382 -0.15171 -1.14169 D21 2.14013 -0.00009 -0.07895 -0.06170 -0.14064 1.99949 D22 1.11327 -0.00079 -0.05829 -0.09904 -0.15733 0.95594 D23 -2.03980 -0.00061 -0.07929 -0.06692 -0.14626 -2.18606 D24 -3.11980 -0.00001 -0.05855 -0.08413 -0.14267 3.02072 D25 0.01032 0.00017 -0.07955 -0.05201 -0.13160 -0.12128 D26 -3.13644 -0.00024 0.02410 -0.03172 -0.00765 3.13909 D27 -0.00389 0.00036 0.01729 0.00356 0.02081 0.01692 D28 -0.00679 -0.00005 0.00211 0.00173 0.00388 -0.00292 D29 3.12576 0.00055 -0.00471 0.03701 0.03233 -3.12509 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.192845 0.001800 NO RMS Displacement 0.076733 0.001200 NO Predicted change in Energy=-3.946408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.933748 0.992307 -0.071390 2 1 0 -3.608370 1.478924 -0.972021 3 1 0 -4.913832 1.248159 0.283957 4 6 0 -3.162389 0.143702 0.573258 5 1 0 -3.517336 -0.312961 1.481262 6 6 0 -1.775399 -0.261545 0.137895 7 1 0 -1.466946 0.339874 -0.710048 8 1 0 -1.068995 -0.084625 0.943291 9 6 0 -1.717460 -1.764120 -0.243416 10 1 0 -2.423864 -1.941041 -1.048812 11 1 0 -2.025913 -2.365540 0.604527 12 6 0 -0.330470 -2.169368 -0.678779 13 1 0 0.024478 -1.712704 -1.586782 14 6 0 0.440889 -3.017972 -0.034131 15 1 0 1.420974 -3.273823 -0.389477 16 1 0 0.115511 -3.504589 0.866501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074153 0.000000 3 H 1.073451 1.826189 0.000000 4 C 1.315559 2.090360 2.090711 0.000000 5 H 2.070712 3.039364 2.412640 1.076568 0.000000 6 C 2.504879 2.760603 3.485729 1.509142 2.200369 7 H 2.630336 2.439623 3.700548 2.135389 3.071177 8 H 3.224309 3.544224 4.122354 2.138073 2.517126 9 C 3.541104 3.824100 4.423657 2.528747 2.884429 10 H 3.440877 3.620098 4.259954 2.742751 3.201187 11 H 3.920693 4.446299 4.636988 2.754786 2.684416 12 C 4.832051 4.913314 5.797720 3.864926 4.274125 13 H 5.028026 4.874628 6.054195 4.274124 4.890462 14 C 5.934743 6.123578 6.853765 4.832051 5.028026 15 H 6.853765 6.944225 7.812273 5.797720 6.054195 16 H 6.123578 6.487130 6.944225 4.913313 4.874628 6 7 8 9 10 6 C 0.000000 7 H 1.084369 0.000000 8 H 1.085803 1.752738 0.000000 9 C 1.551286 2.169630 2.156266 0.000000 10 H 2.156266 2.496602 3.041450 1.085803 0.000000 11 H 2.169630 3.059381 2.496602 1.084369 1.752738 12 C 2.528747 2.754787 2.742751 1.509142 2.138073 13 H 2.884429 2.684415 3.201186 2.200369 2.517126 14 C 3.541104 3.920692 3.440876 2.504879 3.224309 15 H 4.423657 4.636987 4.259953 3.485729 4.122355 16 H 3.824100 4.446299 3.620098 2.760603 3.544225 11 12 13 14 15 11 H 0.000000 12 C 2.135389 0.000000 13 H 3.071177 1.076568 0.000000 14 C 2.630336 1.315559 2.070712 0.000000 15 H 3.700548 2.090711 2.412640 1.073451 0.000000 16 H 2.439623 2.090360 3.039364 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 -2.955443 -0.222122 0.145985 2 1 0 -2.970094 -1.296151 0.138731 3 1 0 -3.876454 0.267707 0.399170 4 6 0 -1.870898 0.456524 -0.160440 5 1 0 -1.898756 1.532726 -0.156950 6 6 0 -0.544003 -0.160745 -0.529002 7 1 0 -0.652911 -1.235613 -0.622029 8 1 0 -0.212383 0.222420 -1.489304 9 6 0 0.544003 0.160745 0.529002 10 1 0 0.212383 -0.222420 1.489304 11 1 0 0.652911 1.235613 0.622029 12 6 0 1.870898 -0.456524 0.160440 13 1 0 1.898755 -1.532726 0.156949 14 6 0 2.955443 0.222122 -0.145985 15 1 0 3.876454 -0.267707 -0.399172 16 1 0 2.970094 1.296151 -0.138731 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9225166 1.3639494 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 213.1272212050 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) = -231.692484776 A.U. after 12 cycles Convg = 0.4523D-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 0.000111963 0.000903896 0.000488212 2 1 -0.000424176 -0.000001344 -0.000609501 3 1 -0.000186562 -0.000285342 -0.000586021 4 6 0.000807766 0.000522826 0.001233827 5 1 -0.000134849 -0.000801223 -0.000110987 6 6 -0.000717244 0.000381843 0.000331097 7 1 0.000398695 -0.000158269 -0.000341817 8 1 -0.000083234 -0.000064535 -0.000185097 9 6 0.000717230 -0.000381909 -0.000331150 10 1 0.000083220 0.000064541 0.000185108 11 1 -0.000398699 0.000158267 0.000341814 12 6 -0.000807702 -0.000522700 -0.001233737 13 1 0.000134819 0.000801169 0.000110946 14 6 -0.000111917 -0.000903811 -0.000488148 15 1 0.000186535 0.000285292 0.000585985 16 1 0.000424154 0.000001300 0.000609470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233827 RMS 0.000512967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037180 RMS 0.000343923 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 0.30415 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=-8.54476048D-05. Quartic linear search produced a step of -0.20038. Iteration 1 RMS(Cart)= 0.00820453 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00009352 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 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R2 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R3 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R4 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R5 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R6 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R7 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R8 2.93151 0.00054 -0.00168 0.00255 0.00086 2.93237 R9 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R10 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R11 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R12 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R13 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 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 2.03325 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 A2 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A3 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A4 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A5 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A6 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A7 1.91568 0.00035 0.00099 0.00274 0.00374 1.91941 A8 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 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 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A12 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A13 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A14 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A15 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A16 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A17 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A18 1.91568 0.00035 0.00099 0.00274 0.00374 1.91941 A19 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A20 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A21 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 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 2.03325 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 D1 3.12509 0.00069 0.00648 0.01643 0.02292 -3.13517 D2 -0.01692 0.00017 0.00417 -0.00613 -0.00197 -0.01889 D3 0.00292 -0.00026 0.00078 0.00007 0.00085 0.00377 D4 -3.13909 -0.00078 -0.00153 -0.02249 -0.02404 3.12005 D5 0.12128 0.00010 -0.02637 0.03591 0.00953 0.13081 D6 2.18606 0.00029 -0.02931 0.04224 0.01292 2.19898 D7 -1.99949 0.00024 -0.02818 0.03905 0.01086 -1.98863 D8 -3.02072 -0.00040 -0.02859 0.01416 -0.01443 -3.03515 D9 -0.95594 -0.00021 -0.03153 0.02048 -0.01103 -0.96697 D10 1.14169 -0.00026 -0.03040 0.01729 -0.01310 1.12860 D11 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D12 -1.01854 0.00023 0.00244 -0.00032 0.00212 -1.01641 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01854 -0.00023 -0.00244 0.00032 -0.00212 1.01641 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D19 -1.02884 -0.00004 -0.00051 0.00057 0.00006 -1.02879 D20 -1.14169 0.00026 0.03040 -0.01729 0.01309 -1.12860 D21 1.99949 -0.00024 0.02818 -0.03904 -0.01086 1.98863 D22 0.95594 0.00021 0.03152 -0.02048 0.01103 0.96697 D23 -2.18606 -0.00029 0.02931 -0.04224 -0.01292 -2.19898 D24 3.02072 0.00040 0.02859 -0.01416 0.01443 3.03515 D25 -0.12128 -0.00010 0.02637 -0.03591 -0.00953 -0.13081 D26 3.13909 0.00078 0.00153 0.02249 0.02404 -3.12005 D27 0.01692 -0.00017 -0.00417 0.00613 0.00197 0.01889 D28 -0.00292 0.00026 -0.00078 -0.00007 -0.00085 -0.00377 D29 -3.12509 -0.00069 -0.00648 -0.01643 -0.02292 3.13517 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.021908 0.001800 NO RMS Displacement 0.008224 0.001200 NO Predicted change in Energy=-6.113488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.928659 0.992979 -0.069113 2 1 0 -3.608814 1.474710 -0.974987 3 1 0 -4.914978 1.236566 0.277039 4 6 0 -3.154434 0.148531 0.578492 5 1 0 -3.512222 -0.319281 1.480204 6 6 0 -1.770602 -0.261465 0.139174 7 1 0 -1.458569 0.337665 -0.709687 8 1 0 -1.060530 -0.091637 0.942723 9 6 0 -1.722257 -1.764200 -0.244695 10 1 0 -2.432329 -1.934028 -1.048244 11 1 0 -2.034289 -2.363331 0.604166 12 6 0 -0.338425 -2.174197 -0.684013 13 1 0 0.019363 -1.706385 -1.585725 14 6 0 0.435800 -3.018644 -0.036407 15 1 0 1.422119 -3.262232 -0.382560 16 1 0 0.115955 -3.500376 0.869466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074696 0.000000 3 H 1.073304 1.824924 0.000000 4 C 1.316021 2.092489 2.091461 0.000000 5 H 2.072638 3.042317 2.415779 1.077007 0.000000 6 C 2.504840 2.763093 3.485714 1.508671 2.198850 7 H 2.634599 2.446795 3.705187 2.138021 3.073221 8 H 3.228989 3.553141 4.130863 2.138873 2.520218 9 C 3.535687 3.818765 4.412514 2.527313 2.875247 10 H 3.430025 3.606797 4.239409 2.739482 3.188515 11 H 3.912385 4.438853 4.622190 2.750424 2.670181 12 C 4.826892 4.908628 5.788071 3.862498 4.265857 13 H 5.017325 4.863747 6.039749 4.265857 4.878121 14 C 5.928128 6.118012 6.843675 4.826892 5.017325 15 H 6.843676 6.935408 7.799555 5.788071 6.039749 16 H 6.118012 6.482854 6.935408 4.908628 4.863747 6 7 8 9 10 6 C 0.000000 7 H 1.084844 0.000000 8 H 1.085696 1.753053 0.000000 9 C 1.551743 2.168776 2.155298 0.000000 10 H 2.155298 2.494678 3.039768 1.085696 0.000000 11 H 2.168776 3.058275 2.494678 1.084844 1.753053 12 C 2.527313 2.750424 2.739482 1.508671 2.138873 13 H 2.875247 2.670181 3.188515 2.198850 2.520218 14 C 3.535687 3.912385 3.430025 2.504840 3.228989 15 H 4.412514 4.622190 4.239410 3.485714 4.130863 16 H 3.818765 4.438853 3.606797 2.763093 3.553141 11 12 13 14 15 11 H 0.000000 12 C 2.138021 0.000000 13 H 3.073221 1.077007 0.000000 14 C 2.634599 1.316021 2.072638 0.000000 15 H 3.705187 2.091461 2.415779 1.073304 0.000000 16 H 2.446795 2.092489 3.042317 1.074696 1.824924 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 2.952187 -0.222541 -0.144021 2 1 0 2.967252 -1.297126 -0.140465 3 1 0 3.868339 0.265580 -0.416758 4 6 0 1.868939 0.457347 0.166198 5 1 0 1.890724 1.533938 0.145647 6 6 0 0.541351 -0.158487 0.532727 7 1 0 0.646224 -1.233742 0.631299 8 1 0 0.203312 0.229845 1.488584 9 6 0 -0.541351 0.158487 -0.532727 10 1 0 -0.203312 -0.229845 -1.488584 11 1 0 -0.646224 1.233742 -0.631299 12 6 0 -1.868939 -0.457347 -0.166198 13 1 0 -1.890724 -1.533938 -0.145647 14 6 0 -2.952187 0.222542 0.144021 15 1 0 -3.868339 -0.265580 0.416758 16 1 0 -2.967251 1.297126 0.140465 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8332845 1.3668611 1.3499648 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 213.1831750212 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) = -231.692528358 A.U. after 12 cycles Convg = 0.4298D-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 -0.000212093 -0.000215056 -0.000239527 2 1 0.000064618 0.000185472 0.000163067 3 1 -0.000001078 0.000180598 0.000048047 4 6 -0.000135659 -0.000416306 -0.000083961 5 1 0.000079010 0.000211751 0.000077359 6 6 0.000287752 0.000605178 0.000267060 7 1 0.000009340 -0.000007566 0.000068308 8 1 -0.000048662 0.000097756 -0.000119452 9 6 -0.000287749 -0.000605149 -0.000267035 10 1 0.000048671 -0.000097760 0.000119450 11 1 -0.000009339 0.000007567 -0.000068308 12 6 0.000135636 0.000416262 0.000083920 13 1 -0.000079002 -0.000211738 -0.000077347 14 6 0.000212082 0.000215035 0.000239513 15 1 0.000001088 -0.000180580 -0.000048033 16 1 -0.000064614 -0.000185465 -0.000163063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605178 RMS 0.000209744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664963 RMS 0.000125785 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=-6.48179987D-06. Quartic linear search produced a step of -0.22204. Iteration 1 RMS(Cart)= 0.00698967 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 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R2 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R3 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R4 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R5 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R6 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R7 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R8 2.93237 0.00066 -0.00019 0.00204 0.00185 2.93421 R9 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R10 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R11 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R12 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R13 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 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 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A2 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A3 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A4 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A5 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A6 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A7 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A8 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 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 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A12 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A13 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A14 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A15 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A16 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A17 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A18 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A19 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A20 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A21 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 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 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 D2 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D3 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 D4 3.12005 0.00022 0.00534 -0.00008 0.00526 3.12531 D5 0.13081 -0.00007 -0.00212 -0.01019 -0.01230 0.11850 D6 2.19898 -0.00014 -0.00287 -0.01061 -0.01348 2.18550 D7 -1.98863 -0.00008 -0.00241 -0.01015 -0.01256 -2.00120 D8 -3.03515 0.00008 0.00320 -0.00973 -0.00652 -3.04167 D9 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97467 D10 1.12860 0.00008 0.00291 -0.00969 -0.00679 1.12181 D11 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D12 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D19 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D20 -1.12860 -0.00008 -0.00291 0.00969 0.00679 -1.12181 D21 1.98863 0.00008 0.00241 0.01015 0.01256 2.00120 D22 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D23 -2.19898 0.00014 0.00287 0.01061 0.01348 -2.18550 D24 3.03515 -0.00008 -0.00320 0.00973 0.00653 3.04167 D25 -0.13081 0.00007 0.00212 0.01019 0.01230 -0.11850 D26 -3.12005 -0.00022 -0.00534 0.00008 -0.00526 -3.12531 D27 0.01889 0.00014 -0.00044 0.00176 0.00132 0.02021 D28 -0.00377 -0.00006 0.00019 0.00056 0.00075 -0.00302 D29 3.13517 0.00030 0.00509 0.00224 0.00733 -3.14068 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.019551 0.001800 NO RMS Displacement 0.006985 0.001200 NO Predicted change in Energy=-7.092798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.931297 0.996314 -0.068700 2 1 0 -3.608761 1.485056 -0.969808 3 1 0 -4.916667 1.241559 0.279166 4 6 0 -3.158549 0.147123 0.574958 5 1 0 -3.516533 -0.322471 1.475585 6 6 0 -1.773401 -0.260230 0.135910 7 1 0 -1.464457 0.336265 -0.715846 8 1 0 -1.063363 -0.083194 0.937748 9 6 0 -1.719458 -1.765435 -0.241431 10 1 0 -2.429496 -1.942472 -1.043269 11 1 0 -2.028402 -2.361930 0.610326 12 6 0 -0.334310 -2.172788 -0.680478 13 1 0 0.023674 -1.703194 -1.581106 14 6 0 0.438439 -3.021979 -0.036821 15 1 0 1.423808 -3.267225 -0.384686 16 1 0 0.115902 -3.510722 0.864287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073363 1.824786 0.000000 4 C 1.316267 2.092620 2.091952 0.000000 5 H 2.072689 3.042303 2.416192 1.076940 0.000000 6 C 2.505451 2.763546 3.486547 1.509084 2.199343 7 H 2.634343 2.445866 3.705045 2.138200 3.073649 8 H 3.225418 3.546439 4.127548 2.138800 2.522809 9 C 3.542503 3.829581 4.419862 2.528903 2.873981 10 H 3.441170 3.625467 4.251224 2.741638 3.186012 11 H 3.919170 4.449007 4.629998 2.752060 2.668820 12 C 4.832784 4.917883 5.794539 3.864510 4.266008 13 H 5.021605 4.871674 6.044762 4.266008 4.876763 14 C 5.936521 6.128920 6.852354 4.832784 5.021605 15 H 6.852354 6.946459 7.808422 5.794539 6.044762 16 H 6.128920 6.495754 6.946459 4.917883 4.871674 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.156585 2.496226 3.040997 1.085560 0.000000 11 H 2.169617 3.058926 2.496226 1.084778 1.752483 12 C 2.528903 2.752060 2.741639 1.509084 2.138800 13 H 2.873981 2.668820 3.186012 2.199343 2.522809 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 11 12 13 14 15 11 H 0.000000 12 C 2.138200 0.000000 13 H 3.073649 1.076940 0.000000 14 C 2.634343 1.316267 2.072689 0.000000 15 H 3.705045 2.091952 2.416192 1.073363 0.000000 16 H 2.445865 2.092620 3.042303 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 -2.956538 0.218972 -0.146658 2 1 0 -2.975255 1.293448 -0.153478 3 1 0 -3.873089 -0.274626 -0.408199 4 6 0 -1.870465 -0.454210 0.169303 5 1 0 -1.890611 -1.530956 0.165735 6 6 0 -0.543927 0.169879 0.527275 7 1 0 -0.649513 1.246905 0.602177 8 1 0 -0.210269 -0.196973 1.492952 9 6 0 0.543927 -0.169879 -0.527275 10 1 0 0.210269 0.196973 -1.492952 11 1 0 0.649513 -1.246905 -0.602177 12 6 0 1.870465 0.454210 -0.169303 13 1 0 1.890611 1.530956 -0.165735 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): 15.9037724 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 213.0814249267 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 = 0.4076D-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 0.000131923 -0.000071232 0.000111184 2 1 -0.000029656 -0.000032139 -0.000016459 3 1 -0.000002327 0.000022543 0.000001811 4 6 -0.000038158 0.000006075 -0.000160679 5 1 0.000008954 -0.000008718 -0.000011849 6 6 -0.000015020 0.000164840 0.000066041 7 1 -0.000017578 -0.000015494 -0.000007380 8 1 0.000008272 -0.000031821 0.000007429 9 6 0.000015019 -0.000164841 -0.000066043 10 1 -0.000008274 0.000031822 -0.000007429 11 1 0.000017578 0.000015495 0.000007380 12 6 0.000038161 -0.000006072 0.000160683 13 1 -0.000008954 0.000008718 0.000011850 14 6 -0.000131925 0.000071227 -0.000111188 15 1 0.000002328 -0.000022543 -0.000001810 16 1 0.000029658 0.000032142 0.000016461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164841 RMS 0.000064112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158024 RMS 0.000038235 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=-4.65178441D-07. Quartic linear search produced a step of -0.05172. Iteration 1 RMS(Cart)= 0.00039081 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 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R2 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R3 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R4 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R5 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R6 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R7 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R8 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R9 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R10 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R11 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R12 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R13 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 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 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A2 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A3 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A4 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A5 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A6 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A7 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A8 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 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 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A12 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A13 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A14 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A15 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A16 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A17 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A18 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A19 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A20 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A21 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 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 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 D2 -0.02021 0.00004 0.00007 0.00149 0.00156 -0.01865 D3 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 D4 3.12531 0.00002 -0.00027 0.00108 0.00080 3.12612 D5 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D6 2.18550 0.00002 0.00070 -0.00078 -0.00009 2.18542 D7 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D8 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D9 -0.97467 0.00003 0.00040 0.00030 0.00070 -0.97397 D10 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D11 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D12 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D19 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02862 D20 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12234 D21 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D22 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D23 -2.18550 -0.00002 -0.00070 0.00078 0.00009 -2.18542 D24 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D25 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D26 -3.12531 -0.00002 0.00027 -0.00108 -0.00080 -3.12612 D27 0.02021 -0.00004 -0.00007 -0.00149 -0.00156 0.01865 D28 -0.00302 -0.00001 -0.00004 0.00005 0.00001 -0.00301 D29 -3.14068 -0.00003 -0.00038 -0.00037 -0.00075 -3.14143 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.525888D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5091 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5091 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = -0.0002 ! ! 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) 116.3187 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8191 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8619 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.677 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8019 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5127 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9634 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9646 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3624 -DE/DX = -0.0001 ! ! A10 A(7,6,8) 107.699 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3532 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3532 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3624 -DE/DX = -0.0001 ! ! A16 A(10,9,11) 107.699 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9646 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9634 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5127 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.677 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8619 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8191 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.948 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.158 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1732 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.0672 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7897 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.22 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6602 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2751 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8447 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2751 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9332 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.229 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8378 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.229 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8378 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9332 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2751 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6602 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.8447 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.22 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2751 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7897 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.0672 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.158 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1732 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.931297 0.996314 -0.068700 2 1 0 -3.608761 1.485056 -0.969808 3 1 0 -4.916667 1.241559 0.279166 4 6 0 -3.158549 0.147123 0.574958 5 1 0 -3.516533 -0.322471 1.475585 6 6 0 -1.773401 -0.260230 0.135910 7 1 0 -1.464457 0.336265 -0.715846 8 1 0 -1.063363 -0.083194 0.937748 9 6 0 -1.719458 -1.765435 -0.241431 10 1 0 -2.429496 -1.942472 -1.043269 11 1 0 -2.028402 -2.361930 0.610326 12 6 0 -0.334310 -2.172788 -0.680478 13 1 0 0.023674 -1.703194 -1.581106 14 6 0 0.438439 -3.021979 -0.036821 15 1 0 1.423808 -3.267225 -0.384686 16 1 0 0.115902 -3.510722 0.864287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073363 1.824786 0.000000 4 C 1.316267 2.092620 2.091952 0.000000 5 H 2.072689 3.042303 2.416192 1.076940 0.000000 6 C 2.505451 2.763546 3.486547 1.509084 2.199343 7 H 2.634343 2.445866 3.705045 2.138200 3.073649 8 H 3.225418 3.546439 4.127548 2.138800 2.522809 9 C 3.542503 3.829581 4.419862 2.528903 2.873981 10 H 3.441170 3.625467 4.251224 2.741638 3.186012 11 H 3.919170 4.449007 4.629998 2.752060 2.668820 12 C 4.832784 4.917883 5.794539 3.864510 4.266008 13 H 5.021605 4.871674 6.044762 4.266008 4.876763 14 C 5.936521 6.128920 6.852354 4.832784 5.021605 15 H 6.852354 6.946459 7.808422 5.794539 6.044762 16 H 6.128920 6.495754 6.946459 4.917883 4.871674 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.156585 2.496226 3.040997 1.085560 0.000000 11 H 2.169617 3.058926 2.496226 1.084778 1.752483 12 C 2.528903 2.752060 2.741639 1.509084 2.138800 13 H 2.873981 2.668820 3.186012 2.199343 2.522809 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 11 12 13 14 15 11 H 0.000000 12 C 2.138200 0.000000 13 H 3.073649 1.076940 0.000000 14 C 2.634343 1.316267 2.072689 0.000000 15 H 3.705045 2.091952 2.416192 1.073363 0.000000 16 H 2.445865 2.092620 3.042303 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 -2.956538 0.218972 -0.146658 2 1 0 -2.975255 1.293448 -0.153478 3 1 0 -3.873089 -0.274626 -0.408199 4 6 0 -1.870465 -0.454210 0.169303 5 1 0 -1.890611 -1.530956 0.165735 6 6 0 -0.543927 0.169879 0.527275 7 1 0 -0.649513 1.246905 0.602177 8 1 0 -0.210269 -0.196973 1.492952 9 6 0 0.543927 -0.169879 -0.527275 10 1 0 0.210269 0.196973 -1.492952 11 1 0 0.649513 -1.246905 -0.602177 12 6 0 1.870465 0.454210 -0.169303 13 1 0 1.890611 1.530956 -0.165735 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): 15.9037724 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 5.195589 0.399789 0.396000 0.544546 -0.040987 -0.080069 2 H 0.399789 0.469510 -0.021660 -0.054793 0.002309 -0.001949 3 H 0.396000 -0.021660 0.466138 -0.051139 -0.002113 0.002627 4 C 0.544546 -0.054793 -0.051139 5.268736 0.398230 0.273915 5 H -0.040987 0.002309 -0.002113 0.398230 0.459304 -0.040130 6 C -0.080069 -0.001949 0.002627 0.273915 -0.040130 5.462744 7 H 0.001781 0.002262 0.000055 -0.049610 0.002210 0.391638 8 H 0.000952 0.000058 -0.000059 -0.045512 -0.000551 0.382626 9 C 0.000761 0.000056 -0.000070 -0.082108 -0.000137 0.234614 10 H 0.000918 0.000061 -0.000010 0.000961 0.000209 -0.049120 11 H 0.000182 0.000003 0.000000 -0.000105 0.001403 -0.043505 12 C -0.000055 -0.000001 0.000001 0.004452 -0.000032 -0.082108 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001781 0.000952 0.000761 0.000918 0.000182 -0.000055 2 H 0.002262 0.000058 0.000056 0.000061 0.000003 -0.000001 3 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 4 C -0.049610 -0.045512 -0.082108 0.000961 -0.000105 0.004452 5 H 0.002210 -0.000551 -0.000137 0.000209 0.001403 -0.000032 6 C 0.391638 0.382626 0.234614 -0.049120 -0.043505 -0.082108 7 H 0.499307 -0.022600 -0.043505 -0.001048 0.002814 -0.000105 8 H -0.022600 0.501041 -0.049120 0.003368 -0.001048 0.000961 9 C -0.043505 -0.049120 5.462744 0.382626 0.391638 0.273915 10 H -0.001048 0.003368 0.382626 0.501041 -0.022600 -0.045512 11 H 0.002814 -0.001048 0.391638 -0.022600 0.499307 -0.049610 12 C -0.000105 0.000961 0.273915 -0.045512 -0.049610 5.268736 13 H 0.001403 0.000209 -0.040130 -0.000551 0.002210 0.398230 14 C 0.000182 0.000918 -0.080069 0.000952 0.001781 0.544546 15 H 0.000000 -0.000010 0.002627 -0.000059 0.000055 -0.051139 16 H 0.000003 0.000061 -0.001949 0.000058 0.002262 -0.054793 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000761 -0.000070 0.000056 7 H 0.001403 0.000182 0.000000 0.000003 8 H 0.000209 0.000918 -0.000010 0.000061 9 C -0.040130 -0.080069 0.002627 -0.001949 10 H -0.000551 0.000952 -0.000059 0.000058 11 H 0.002210 0.001781 0.000055 0.002262 12 C 0.398230 0.544546 -0.051139 -0.054793 13 H 0.459304 -0.040987 -0.002113 0.002309 14 C -0.040987 5.195589 0.396000 0.399789 15 H -0.002113 0.396000 0.466138 -0.021660 16 H 0.002309 0.399789 -0.021660 0.469510 Mulliken atomic charges: 1 1 C -0.419410 2 H 0.204356 3 H 0.210230 4 C -0.207486 5 H 0.220284 6 C -0.451894 7 H 0.215213 8 H 0.228707 9 C -0.451894 10 H 0.228707 11 H 0.215213 12 C -0.207486 13 H 0.220284 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 -0.004824 2 H 0.000000 3 H 0.000000 4 C 0.012798 5 H 0.000000 6 C -0.007974 7 H 0.000000 8 H 0.000000 9 C -0.007974 10 H 0.000000 11 H 0.000000 12 C 0.012798 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= 3.8997 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= 2.130814249267D+02 E-N=-9.643366119286D+02 KE= 2.312814613287D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|19-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti optimisation||0,1|C,-3.9312974889,0.996313650 4,-0.068699645|H,-3.6087613013,1.485056097,-0.9698082957|H,-4.91666687 05,1.2415593332,0.2791656785|C,-3.1585489427,0.1471230388,0.5749576886 |H,-3.5165329853,-0.322471247,1.4755848339|C,-1.7734014024,-0.26023045 96,0.1359103661|H,-1.4644571003,0.3362650041,-0.715846478|H,-1.0633629 846,-0.0831937744,0.9377482356|C,-1.7194575631,-1.7654349886,-0.241431 0393|H,-2.4294959905,-1.9424716759,-1.0432688987|H,-2.0284018493,-2.36 19304567,0.6103258077|C,-0.3343100345,-2.1727884824,-0.6804783979|H,0. 0236740153,-1.7031941371,-1.5811055095|C,0.4384385034,-3.0219791405,-0 .036821116|H,1.4238078799,-3.2672248135,-0.3846864596|H,0.1159022849,- 3.5107216874,0.8642874693||Version=IA32W-G03RevE.01|State=1-A|HF=-231. 6925351|RMSD=4.076e-009|RMSF=6.411e-005|Thermal=0.|Dipole=0.,0.,0.|PG= C01 [X(C6H10)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 15:56:38 2011.