Entering Link 1 = C:\G03W\l1.exe PID= 3328. 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 10-Feb-2011 ****************************************** %mem=250MB %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\gauche_reactant.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; ------------------------------------------- Cope Rearrangement Tutorial Gauche Reactant ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.54148 0.62083 0.33215 H -2.77436 1.16771 1.22187 H -2.00059 1.251 -0.34255 C -1.68018 -0.60375 0.69295 H -0.77375 -0.27755 1.15865 H -1.4473 -1.15062 -0.19676 C -3.84606 0.15134 -0.33811 H -4.26876 -0.79718 -0.08019 C -2.45866 -1.51073 1.66402 H -3.16997 -1.08456 2.34027 C -4.45873 0.93955 -1.25459 H -4.03603 1.88808 -1.5125 H -5.36516 0.61335 -1.72029 C -2.2428 -2.84862 1.66206 H -1.53149 -3.27479 0.98581 H -2.78369 -3.4788 2.33676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -0.0001 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 179.9998 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.0002 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -0.0001 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 -2.541478 0.620831 0.332151 2 1 0 -2.774365 1.167706 1.221866 3 1 0 -2.000590 1.251004 -0.342551 4 6 0 -1.680184 -0.603749 0.692951 5 1 0 -0.773753 -0.277547 1.158649 6 1 0 -1.447297 -1.150623 -0.196763 7 6 0 -3.846061 0.151345 -0.338105 8 1 0 -4.268760 -0.797184 -0.080193 9 6 0 -2.458658 -1.510726 1.664018 10 1 0 -3.169975 -1.084560 2.340266 11 6 0 -4.458729 0.939548 -1.254588 12 1 0 -4.036032 1.888078 -1.512499 13 1 0 -5.365159 0.613345 -1.720288 14 6 0 -2.242802 -2.848624 1.662061 15 1 0 -1.531487 -3.274790 0.985812 16 1 0 -2.783689 -3.478796 2.336764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 2.790944 3.067328 2.708485 3.744306 9 C 2.514809 2.732978 3.444314 1.540000 2.148263 10 H 2.708485 2.545589 3.744306 2.272510 2.790944 11 C 2.509019 3.003658 2.640315 3.727598 4.569911 12 H 2.691159 3.096367 2.432625 4.077159 4.739981 13 H 3.490808 3.959268 3.691218 4.569910 5.492083 14 C 3.727598 4.075197 4.569911 2.509019 3.003658 15 H 4.077158 4.619116 4.739981 2.691159 3.096369 16 H 4.569911 4.778395 5.492084 3.490808 3.959267 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 2.948875 2.613022 0.000000 10 H 3.067328 3.026256 2.673674 1.070000 0.000000 11 C 3.815302 1.355200 2.105120 4.303765 4.322138 12 H 4.203143 2.105120 3.052261 4.912254 4.942714 13 H 4.558766 2.105120 2.425200 4.940947 4.918314 14 C 2.640315 3.946000 3.368733 1.355200 2.105120 15 H 2.432624 4.341475 3.842858 2.105120 3.052261 16 H 3.691219 4.632654 3.903609 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.269480 5.977445 5.759742 0.000000 15 H 5.598998 6.258555 6.094063 1.070000 0.000000 16 H 5.935094 6.722241 6.314213 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745134 0.919490 0.228780 2 1 0 -0.730205 1.165111 1.270100 3 1 0 -1.335756 1.638920 -0.298938 4 6 0 0.692824 0.932272 -0.322322 5 1 0 1.116232 1.906204 -0.191628 6 1 0 0.677895 0.686650 -1.363642 7 6 0 -1.354526 -0.482245 0.040679 8 1 0 -0.723152 -1.346037 0.052129 9 6 0 1.542877 -0.103170 0.437197 10 1 0 1.316252 -0.337335 1.456368 11 6 0 -2.690451 -0.621743 -0.139352 12 1 0 -3.321824 0.242049 -0.150800 13 1 0 -3.113859 -1.595675 -0.270048 14 6 0 2.577954 -0.717780 -0.185248 15 1 0 2.804578 -0.483617 -1.204419 16 1 0 3.168576 -1.437209 0.342471 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949554 1.7598772 1.5583797 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 215.8553169303 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) = -231.680690661 A.U. after 12 cycles Convg = 0.3016D-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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448924 0.384550 0.395193 0.248611 -0.042987 -0.042144 2 H 0.384550 0.502964 -0.021844 -0.046765 -0.001435 0.003274 3 H 0.395193 -0.021844 0.480606 -0.039105 -0.001541 -0.001289 4 C 0.248611 -0.046765 -0.039105 5.446335 0.387249 0.389456 5 H -0.042987 -0.001435 -0.001541 0.387249 0.490427 -0.021378 6 H -0.042144 0.003274 -0.001289 0.389456 -0.021378 0.484241 7 C 0.270990 -0.048435 -0.045176 -0.089802 0.004117 -0.000067 8 H -0.031507 0.001099 0.001549 -0.004335 0.000094 0.000496 9 C -0.088569 -0.002003 0.003823 0.272556 -0.046075 -0.046859 10 H -0.002099 0.001851 0.000029 -0.032774 0.001007 0.001736 11 C -0.084349 -0.001252 -0.000328 0.002707 -0.000049 0.000188 12 H -0.001385 0.000284 0.001607 0.000004 0.000000 0.000009 13 H 0.002630 -0.000062 0.000062 -0.000074 0.000000 -0.000003 14 C 0.002681 0.000031 -0.000063 -0.084069 -0.001143 -0.000018 15 H 0.000019 0.000002 0.000001 -0.001363 0.000254 0.001619 16 H -0.000076 0.000001 0.000001 0.002611 -0.000058 0.000058 7 8 9 10 11 12 1 C 0.270990 -0.031507 -0.088569 -0.002099 -0.084349 -0.001385 2 H -0.048435 0.001099 -0.002003 0.001851 -0.001252 0.000284 3 H -0.045176 0.001549 0.003823 0.000029 -0.000328 0.001607 4 C -0.089802 -0.004335 0.272556 -0.032774 0.002707 0.000004 5 H 0.004117 0.000094 -0.046075 0.001007 -0.000049 0.000000 6 H -0.000067 0.000496 -0.046859 0.001736 0.000188 0.000009 7 C 5.311986 0.394423 -0.005981 0.000127 0.538754 -0.054627 8 H 0.394423 0.428356 0.004838 0.000157 -0.036862 0.001878 9 C -0.005981 0.004838 5.307826 0.397992 0.000104 -0.000002 10 H 0.000127 0.000157 0.397992 0.443255 -0.000025 0.000000 11 C 0.538754 -0.036862 0.000104 -0.000025 5.212627 0.400392 12 H -0.054627 0.001878 -0.000002 0.000000 0.400392 0.465645 13 H -0.051284 -0.001150 0.000000 0.000000 0.394393 -0.019057 14 C -0.000387 0.000844 0.537397 -0.038507 0.000012 0.000000 15 H -0.000002 0.000012 -0.054026 0.001957 0.000000 0.000000 16 H -0.000002 0.000027 -0.051294 -0.001271 0.000000 0.000000 13 14 15 16 1 C 0.002630 0.002681 0.000019 -0.000076 2 H -0.000062 0.000031 0.000002 0.000001 3 H 0.000062 -0.000063 0.000001 0.000001 4 C -0.000074 -0.084069 -0.001363 0.002611 5 H 0.000000 -0.001143 0.000254 -0.000058 6 H -0.000003 -0.000018 0.001619 0.000058 7 C -0.051284 -0.000387 -0.000002 -0.000002 8 H -0.001150 0.000844 0.000012 0.000027 9 C 0.000000 0.537397 -0.054026 -0.051294 10 H 0.000000 -0.038507 0.001957 -0.001271 11 C 0.394393 0.000012 0.000000 0.000000 12 H -0.019057 0.000000 0.000000 0.000000 13 H 0.465251 0.000000 0.000000 0.000000 14 C 0.000000 5.214323 0.400032 0.393950 15 H 0.000000 0.400032 0.461016 -0.018763 16 H 0.000000 0.393950 -0.018763 0.464194 Mulliken atomic charges: 1 1 C -0.460480 2 H 0.227743 3 H 0.226477 4 C -0.451244 5 H 0.231518 6 H 0.230682 7 C -0.224634 8 H 0.240081 9 C -0.229727 10 H 0.226565 11 C -0.426312 12 H 0.205252 13 H 0.209293 14 C -0.425081 15 H 0.209243 16 H 0.210623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006260 2 H 0.000000 3 H 0.000000 4 C 0.010957 5 H 0.000000 6 H 0.000000 7 C 0.015448 8 H 0.000000 9 C -0.003161 10 H 0.000000 11 C -0.011767 12 H 0.000000 13 H 0.000000 14 C -0.005215 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2916 YYYY= -187.2898 ZZZZ= -79.2651 XXXY= -20.4575 XXXZ= -1.5536 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4499 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8944 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553169303D+02 E-N=-9.698064480249D+02 KE= 2.311302371733D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012797950 -0.025926614 -0.008962100 2 1 -0.001120475 0.006429057 0.009266623 3 1 0.002395042 0.008368134 -0.004947733 4 6 -0.023601709 0.003450484 0.019079339 5 1 0.010396499 0.002474352 0.004250090 6 1 0.003805833 -0.005280283 -0.006464767 7 6 -0.009836841 0.048317178 -0.034756955 8 1 0.002152417 -0.002011055 0.003315316 9 6 0.027054182 -0.052013657 -0.015171867 10 1 -0.000158048 0.005011049 0.001426265 11 6 0.019353078 -0.036617600 0.035202007 12 1 -0.002609553 0.002616455 -0.004132809 13 1 -0.002137559 0.003947676 -0.003480597 14 6 -0.014772492 0.051941103 0.005626766 15 1 -0.000094903 -0.005219963 -0.000116502 16 1 0.001972479 -0.005486319 -0.000133077 ------------------------------------------------------------------- Cartesian Forces: Max 0.052013657 RMS 0.018070895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770018 RMS 0.009151994 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=-1.56859209D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654489 RMS(Int)= 0.00205095 Iteration 2 RMS(Cart)= 0.00267760 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R2 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R3 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R4 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R5 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R6 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R7 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R8 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R9 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R10 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R11 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R12 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R13 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R14 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A2 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A3 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A4 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A5 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A6 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A7 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A8 1.91063 -0.00293 0.00000 -0.00604 -0.00627 1.90436 A9 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A10 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A11 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A12 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A13 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A14 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A15 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A16 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A17 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A18 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A19 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A20 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A21 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 A22 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A23 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A24 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 D1 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D2 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D3 1.04720 0.00066 0.00000 -0.01928 -0.01924 1.02796 D4 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D5 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D6 -3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D7 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D8 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D9 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D10 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D11 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D12 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D13 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D14 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D15 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D16 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D17 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D18 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D19 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D20 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D21 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D22 0.00000 0.00039 0.00000 0.00887 0.00885 0.00885 D23 3.14159 0.00024 0.00000 0.00528 0.00526 -3.13634 D24 3.14159 0.00046 0.00000 0.01126 0.01128 -3.13032 D25 0.00000 0.00031 0.00000 0.00766 0.00768 0.00768 D26 0.00000 -0.00084 0.00000 -0.02207 -0.02217 -0.02218 D27 3.14159 -0.00080 0.00000 -0.02100 -0.02110 3.12049 D28 3.14159 -0.00047 0.00000 -0.00879 -0.00869 3.13290 D29 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.215688 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587264 0.608138 0.335645 2 1 0 -2.830345 1.152160 1.242772 3 1 0 -2.032556 1.270913 -0.316361 4 6 0 -1.708915 -0.620148 0.707721 5 1 0 -0.785257 -0.276881 1.163214 6 1 0 -1.461295 -1.164821 -0.193970 7 6 0 -3.871319 0.216239 -0.385435 8 1 0 -4.305154 -0.729015 -0.124206 9 6 0 -2.397783 -1.566475 1.684066 10 1 0 -3.055838 -1.121153 2.406791 11 6 0 -4.453023 0.968287 -1.293079 12 1 0 -4.033986 1.913615 -1.580032 13 1 0 -5.360082 0.657381 -1.774413 14 6 0 -2.216857 -2.868362 1.691464 15 1 0 -1.571136 -3.338890 0.975466 16 1 0 -2.708211 -3.495731 2.409909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085324 0.000000 3 H 1.082628 1.755410 0.000000 4 C 1.555193 2.164477 2.174764 0.000000 5 H 2.171488 2.496172 2.478016 1.085564 0.000000 6 H 2.166029 3.050725 2.504819 1.082142 1.757104 7 C 1.523922 2.147239 2.120886 2.563304 3.487874 8 H 2.224992 2.753636 3.033371 2.728445 3.775123 9 C 2.565752 2.787979 3.490827 1.524246 2.129456 10 H 2.738550 2.563931 3.766251 2.225319 2.723016 11 C 2.502699 3.016195 2.627588 3.749194 4.586537 12 H 2.732599 3.161770 2.452683 4.130342 4.783086 13 H 3.484723 3.968348 3.684395 4.596096 5.516478 14 C 3.749866 4.091734 4.604229 2.506037 3.007374 15 H 4.125642 4.671894 4.809575 2.735367 3.166821 16 H 4.599884 4.793747 5.532626 3.487838 3.951328 6 7 8 9 10 6 H 0.000000 7 C 2.784277 0.000000 8 H 2.877903 1.072362 0.000000 9 C 2.136669 3.103581 2.758487 0.000000 10 H 3.050973 3.201587 2.849651 1.074095 0.000000 11 C 3.835182 1.314447 2.066147 4.417286 4.472910 12 H 4.244605 2.081972 3.029267 5.044058 5.105032 13 H 4.584622 2.083334 2.399615 5.067724 5.094625 14 C 2.650997 4.070076 3.497777 1.314419 2.065991 15 H 2.471077 4.447678 3.936443 2.080124 3.028431 16 H 3.710543 4.790145 4.077583 2.084524 2.399890 11 12 13 14 15 11 C 0.000000 12 H 1.073116 0.000000 13 H 1.072894 1.836964 0.000000 14 C 5.350496 6.072227 5.858586 0.000000 15 H 5.657150 6.339165 6.155334 1.072850 0.000000 16 H 6.056727 6.851156 6.464466 1.072933 1.837163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750654 0.885692 0.225357 2 1 0 -0.723357 1.153908 1.276662 3 1 0 -1.346225 1.624615 -0.295577 4 6 0 0.701315 0.892582 -0.331747 5 1 0 1.116776 1.891316 -0.240247 6 1 0 0.679513 0.628337 -1.380904 7 6 0 -1.437901 -0.464320 0.059534 8 1 0 -0.813335 -1.334994 0.102020 9 6 0 1.621898 -0.074758 0.403171 10 1 0 1.435030 -0.218938 1.451013 11 6 0 -2.731095 -0.602340 -0.131178 12 1 0 -3.376671 0.252989 -0.187940 13 1 0 -3.176761 -1.572362 -0.238609 14 6 0 2.618113 -0.713524 -0.168870 15 1 0 2.821171 -0.593197 -1.215434 16 1 0 3.253799 -1.371677 0.391416 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975018 1.6844120 1.5098504 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 215.3570839193 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) = -231.688923494 A.U. after 11 cycles Convg = 0.6604D-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 -0.002962931 -0.007358398 -0.002036571 2 1 -0.000081530 0.000354113 0.000879559 3 1 0.002824627 0.001580282 0.002410253 4 6 -0.007151503 0.000350791 0.002505369 5 1 0.000323985 0.002198763 -0.001287758 6 1 0.002414733 -0.000069254 -0.000961148 7 6 0.005379912 0.000820460 0.002857464 8 1 -0.000227144 -0.001938147 0.002609241 9 6 0.001436345 0.004022675 -0.004708048 10 1 0.000279984 0.002675814 0.001615771 11 6 0.000214915 -0.001839023 0.000056279 12 1 -0.001663233 0.001474304 -0.002335643 13 1 -0.000265675 0.002038612 -0.001113418 14 6 -0.001725725 0.000753914 -0.000023379 15 1 -0.000012967 -0.003272086 0.000172710 16 1 0.001216208 -0.001792818 -0.000640679 ------------------------------------------------------------------- Cartesian Forces: Max 0.007358398 RMS 0.002468563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006458595 RMS 0.002010561 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= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.602181000.000001000.000001000.00000 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=-2.83714528D-03. Quartic linear search produced a step of 0.03922. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.09399604 RMS(Int)= 0.00401167 Iteration 2 RMS(Cart)= 0.00533522 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00002578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05096 0.00093 0.00114 0.00308 0.00422 2.05518 R2 2.04587 0.00096 0.00094 0.00295 0.00389 2.04976 R3 2.93889 -0.00646 0.00113 -0.01648 -0.01535 2.92354 R4 2.87980 -0.00402 -0.00119 -0.01213 -0.01333 2.86647 R5 2.05142 0.00043 0.00115 0.00206 0.00321 2.05463 R6 2.04495 0.00139 0.00090 0.00380 0.00470 2.04966 R7 2.88041 -0.00432 -0.00117 -0.01291 -0.01408 2.86632 R8 2.02647 0.00244 0.00018 0.00527 0.00544 2.03191 R9 2.48395 0.00406 -0.00302 0.00282 -0.00020 2.48374 R10 2.02975 0.00203 0.00030 0.00454 0.00484 2.03459 R11 2.48389 0.00420 -0.00302 0.00301 -0.00001 2.48388 R12 2.02790 0.00127 0.00023 0.00290 0.00313 2.03102 R13 2.02748 0.00013 0.00021 0.00049 0.00071 2.02818 R14 2.02739 0.00131 0.00021 0.00296 0.00317 2.03056 R15 2.02755 0.00006 0.00022 0.00035 0.00057 2.02811 A1 1.88731 -0.00105 -0.00091 -0.00837 -0.00936 1.87795 A2 1.89908 0.00132 -0.00045 -0.00063 -0.00113 1.89795 A3 1.91311 0.00056 0.00010 -0.00018 -0.00012 1.91299 A4 1.91581 -0.00108 0.00020 -0.00754 -0.00733 1.90848 A5 1.87989 0.00370 -0.00121 0.02521 0.02400 1.90388 A6 1.96707 -0.00339 0.00221 -0.00851 -0.00630 1.96077 A7 1.90837 -0.00057 -0.00009 -0.00997 -0.01004 1.89832 A8 1.90436 0.00091 -0.00025 0.00294 0.00269 1.90705 A9 1.96963 -0.00331 0.00231 -0.00824 -0.00593 1.96370 A10 1.89029 -0.00099 -0.00080 -0.00769 -0.00856 1.88173 A11 1.88819 0.00230 -0.00088 0.01057 0.00963 1.89782 A12 1.90144 0.00172 -0.00036 0.01234 0.01195 1.91339 A13 2.04014 -0.00330 -0.00213 -0.01610 -0.01824 2.02190 A14 2.15614 0.00286 0.00242 0.01244 0.01485 2.17099 A15 2.08690 0.00044 -0.00029 0.00368 0.00337 2.09027 A16 2.03810 -0.00330 -0.00221 -0.01624 -0.01846 2.01964 A17 2.16076 0.00281 0.00260 0.01241 0.01500 2.17576 A18 2.08426 0.00049 -0.00040 0.00373 0.00332 2.08757 A19 2.11279 0.00243 0.00072 0.01241 0.01313 2.12592 A20 2.11546 0.00113 0.00083 0.00626 0.00708 2.12254 A21 2.05493 -0.00357 -0.00155 -0.01866 -0.02021 2.03472 A22 2.11004 0.00253 0.00061 0.01279 0.01340 2.12344 A23 2.11751 0.00100 0.00091 0.00566 0.00657 2.12408 A24 2.05564 -0.00353 -0.00152 -0.01845 -0.01997 2.03566 D1 -1.07436 -0.00046 -0.00107 -0.02706 -0.02815 -1.10250 D2 -3.13889 0.00053 0.00011 -0.01368 -0.01359 3.13071 D3 1.02796 -0.00010 -0.00075 -0.02599 -0.02674 1.00122 D4 0.98779 -0.00158 -0.00233 -0.04193 -0.04426 0.94353 D5 -1.07674 -0.00058 -0.00116 -0.02855 -0.02970 -1.10644 D6 3.09011 -0.00122 -0.00202 -0.04086 -0.04286 3.04725 D7 3.08307 0.00014 -0.00230 -0.02077 -0.02308 3.05999 D8 1.01854 0.00113 -0.00112 -0.00739 -0.00852 1.01002 D9 -1.09780 0.00050 -0.00198 -0.01970 -0.02167 -1.11947 D10 -1.56580 0.00118 0.00020 0.10248 0.10266 -1.46314 D11 1.57816 0.00100 0.00029 0.09305 0.09336 1.67152 D12 2.66786 0.00003 0.00196 0.09826 0.10017 2.76803 D13 -0.47137 -0.00016 0.00205 0.08883 0.09088 -0.38050 D14 0.55200 0.00098 0.00111 0.09582 0.09693 0.64894 D15 -2.58723 0.00080 0.00121 0.08639 0.08764 -2.49959 D16 -0.58164 -0.00055 -0.00228 -0.13726 -0.13950 -0.72113 D17 2.57311 -0.00039 -0.00176 -0.12824 -0.13001 2.44310 D18 1.53219 -0.00179 -0.00151 -0.14777 -0.14931 1.38288 D19 -1.59625 -0.00162 -0.00100 -0.13875 -0.13982 -1.73607 D20 -2.69963 -0.00074 -0.00320 -0.14425 -0.14740 -2.84703 D21 0.45512 -0.00057 -0.00269 -0.13522 -0.13791 0.31721 D22 0.00885 0.00019 0.00035 0.00767 0.00805 0.01690 D23 -3.13634 0.00033 0.00021 0.01115 0.01139 -3.12495 D24 -3.13032 0.00001 0.00044 -0.00197 -0.00156 -3.13188 D25 0.00768 0.00014 0.00030 0.00151 0.00178 0.00946 D26 -0.02218 -0.00033 -0.00087 -0.01110 -0.01201 -0.03418 D27 3.12049 -0.00039 -0.00083 -0.01285 -0.01371 3.10678 D28 3.13290 -0.00013 -0.00034 -0.00171 -0.00202 3.13088 D29 -0.00762 -0.00020 -0.00030 -0.00346 -0.00372 -0.01134 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.345890 0.001800 NO RMS Displacement 0.093956 0.001200 NO Predicted change in Energy=-1.627442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598631 0.620186 0.373682 2 1 0 -2.861345 1.137103 1.293767 3 1 0 -2.043760 1.315974 -0.246431 4 6 0 -1.696743 -0.587553 0.722087 5 1 0 -0.774917 -0.219264 1.165639 6 1 0 -1.438511 -1.116030 -0.189205 7 6 0 -3.862273 0.204898 -0.355457 8 1 0 -4.307081 -0.719491 -0.033281 9 6 0 -2.357833 -1.544184 1.695986 10 1 0 -2.903771 -1.086072 2.503003 11 6 0 -4.423962 0.897641 -1.320911 12 1 0 -4.002746 1.821019 -1.674580 13 1 0 -5.328013 0.568791 -1.796786 14 6 0 -2.281945 -2.854467 1.624706 15 1 0 -1.754173 -3.346424 0.828440 16 1 0 -2.743316 -3.486871 2.358892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087556 0.000000 3 H 1.084685 1.752897 0.000000 4 C 1.547069 2.158137 2.163761 0.000000 5 H 2.158195 2.491852 2.441487 1.087262 0.000000 6 H 2.162676 3.049635 2.506840 1.084631 1.755036 7 C 1.516871 2.142616 2.133861 2.545309 3.467767 8 H 2.208880 2.701509 3.051421 2.720634 3.763484 9 C 2.547739 2.757645 3.471618 1.516794 2.131268 10 H 2.745621 2.531118 3.750844 2.208416 2.659307 11 C 2.506084 3.055431 2.644782 3.717171 4.554771 12 H 2.758425 3.252940 2.476349 4.106443 4.759041 13 H 3.487563 3.994865 3.707856 4.568147 5.488868 14 C 3.706558 4.046956 4.577168 2.509199 3.070207 15 H 4.080920 4.641592 4.793450 2.761517 3.294203 16 H 4.563980 4.746531 5.508575 3.490056 3.996961 6 7 8 9 10 6 H 0.000000 7 C 2.765341 0.000000 8 H 2.900043 1.075243 0.000000 9 C 2.140658 3.087240 2.733139 0.000000 10 H 3.065268 3.279653 2.921711 1.076657 0.000000 11 C 3.774725 1.314339 2.070451 4.396938 4.568196 12 H 4.172277 2.090852 3.039847 5.038952 5.206834 13 H 4.533339 2.087640 2.410792 5.048375 5.206122 14 C 2.650249 3.972178 3.377606 1.314413 2.070095 15 H 2.471821 4.296229 3.763068 2.089284 3.038902 16 H 3.717015 4.716875 3.978221 2.088557 2.410466 11 12 13 14 15 11 C 0.000000 12 H 1.074770 0.000000 13 H 1.073269 1.827386 0.000000 14 C 5.229074 5.975501 5.718726 0.000000 15 H 5.455233 6.166332 5.915492 1.074526 0.000000 16 H 5.965690 6.784449 6.355997 1.073232 1.827680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740190 0.903874 0.218760 2 1 0 -0.686019 1.205514 1.262243 3 1 0 -1.344114 1.637829 -0.303855 4 6 0 0.689283 0.901355 -0.372866 5 1 0 1.081229 1.915125 -0.344808 6 1 0 0.646310 0.590815 -1.411203 7 6 0 -1.409478 -0.453425 0.115365 8 1 0 -0.769641 -1.304300 0.266256 9 6 0 1.632779 -0.007148 0.392053 10 1 0 1.541882 0.021407 1.464487 11 6 0 -2.687489 -0.633945 -0.132807 12 1 0 -3.354783 0.192328 -0.297491 13 1 0 -3.117902 -1.615923 -0.181497 14 6 0 2.539446 -0.780526 -0.162493 15 1 0 2.652364 -0.841861 -1.229307 16 1 0 3.204567 -1.382039 0.427102 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1461308 1.7408500 1.5453967 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 216.0647632181 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) = -231.690696216 A.U. after 13 cycles Convg = 0.2803D-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 -0.001618411 -0.001327511 -0.001987302 2 1 -0.000204399 -0.000423721 0.000008840 3 1 0.000064227 0.000753181 0.001325079 4 6 -0.001679708 -0.001707476 0.000170063 5 1 -0.000450435 0.000523600 -0.000204859 6 1 0.001106448 0.000119792 0.000479286 7 6 0.002555752 -0.000492001 0.002988246 8 1 -0.000260517 0.000078979 0.001048841 9 6 0.001371960 0.003884560 -0.001109653 10 1 0.000952101 0.000612795 0.000885896 11 6 -0.000288008 0.000430836 -0.001794657 12 1 -0.000485135 0.000159846 -0.000491524 13 1 0.000023932 0.000359799 -0.000476184 14 6 -0.001021976 -0.001865387 -0.000782613 15 1 0.000011900 -0.000623899 0.000307383 16 1 -0.000077731 -0.000483394 -0.000366841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884560 RMS 0.001173705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002946199 RMS 0.000801948 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= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00147 0.00237 0.00241 0.01258 0.01290 Eigenvalues --- 0.02681 0.02681 0.02682 0.02748 0.03958 Eigenvalues --- 0.03993 0.05319 0.05334 0.09160 0.09620 Eigenvalues --- 0.12713 0.13083 0.15381 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16083 0.20802 0.21980 Eigenvalues --- 0.22002 0.23323 0.27316 0.28519 0.31884 Eigenvalues --- 0.37135 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37303 0.37840 Eigenvalues --- 0.53929 0.589231000.000001000.000001000.00000 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=-1.26195413D-03. Quartic linear search produced a step of 1.12450. Iteration 1 RMS(Cart)= 0.15366227 RMS(Int)= 0.03758158 Iteration 2 RMS(Cart)= 0.06837693 RMS(Int)= 0.00224867 Iteration 3 RMS(Cart)= 0.00320896 RMS(Int)= 0.00003425 Iteration 4 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003402 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 -0.00014 0.00474 -0.00282 0.00193 2.05711 R2 2.04976 -0.00024 0.00437 -0.00332 0.00105 2.05081 R3 2.92354 -0.00038 -0.01726 0.01427 -0.00300 2.92054 R4 2.86647 -0.00205 -0.01498 -0.00241 -0.01740 2.84907 R5 2.05463 -0.00029 0.00361 -0.00253 0.00108 2.05571 R6 2.04966 -0.00020 0.00529 -0.00395 0.00134 2.05100 R7 2.86632 -0.00218 -0.01584 -0.00253 -0.01836 2.84796 R8 2.03191 0.00035 0.00612 -0.00317 0.00295 2.03487 R9 2.48374 0.00285 -0.00023 0.00476 0.00453 2.48827 R10 2.03459 0.00044 0.00545 -0.00194 0.00350 2.03809 R11 2.48388 0.00295 -0.00001 0.00490 0.00488 2.48876 R12 2.03102 0.00011 0.00352 -0.00206 0.00145 2.03247 R13 2.02818 0.00008 0.00080 0.00009 0.00088 2.02907 R14 2.03056 0.00006 0.00356 -0.00236 0.00120 2.03176 R15 2.02811 0.00007 0.00064 0.00016 0.00080 2.02891 A1 1.87795 -0.00044 -0.01053 0.00007 -0.01052 1.86743 A2 1.89795 0.00057 -0.00127 0.00263 0.00131 1.89926 A3 1.91299 0.00005 -0.00014 -0.00395 -0.00411 1.90888 A4 1.90848 0.00004 -0.00825 0.00899 0.00072 1.90920 A5 1.90388 0.00097 0.02699 -0.00898 0.01802 1.92191 A6 1.96077 -0.00117 -0.00708 0.00127 -0.00582 1.95495 A7 1.89832 0.00028 -0.01129 0.00882 -0.00247 1.89585 A8 1.90705 0.00033 0.00303 0.00135 0.00438 1.91143 A9 1.96370 -0.00123 -0.00667 0.00025 -0.00642 1.95728 A10 1.88173 -0.00041 -0.00963 0.00088 -0.00882 1.87291 A11 1.89782 0.00037 0.01083 -0.00970 0.00106 1.89888 A12 1.91339 0.00067 0.01344 -0.00153 0.01190 1.92529 A13 2.02190 -0.00087 -0.02051 0.00521 -0.01535 2.00655 A14 2.17099 0.00069 0.01670 -0.00440 0.01224 2.18323 A15 2.09027 0.00018 0.00379 -0.00064 0.00309 2.09336 A16 2.01964 -0.00086 -0.02076 0.00563 -0.01524 2.00440 A17 2.17576 0.00077 0.01687 -0.00351 0.01326 2.18901 A18 2.08757 0.00010 0.00373 -0.00143 0.00220 2.08977 A19 2.12592 0.00056 0.01477 -0.00509 0.00967 2.13560 A20 2.12254 0.00030 0.00796 -0.00204 0.00591 2.12845 A21 2.03472 -0.00086 -0.02272 0.00712 -0.01561 2.01911 A22 2.12344 0.00054 0.01507 -0.00574 0.00933 2.13277 A23 2.12408 0.00028 0.00739 -0.00164 0.00575 2.12983 A24 2.03566 -0.00082 -0.02246 0.00738 -0.01508 2.02058 D1 -1.10250 -0.00018 -0.03165 -0.01858 -0.05025 -1.15275 D2 3.13071 -0.00004 -0.01528 -0.02543 -0.04072 3.08999 D3 1.00122 -0.00031 -0.03007 -0.02461 -0.05466 0.94656 D4 0.94353 -0.00036 -0.04977 -0.01194 -0.06171 0.88182 D5 -1.10644 -0.00022 -0.03340 -0.01879 -0.05218 -1.15863 D6 3.04725 -0.00049 -0.04819 -0.01797 -0.06612 2.98113 D7 3.05999 0.00013 -0.02595 -0.01624 -0.04222 3.01777 D8 1.01002 0.00027 -0.00958 -0.02309 -0.03269 0.97733 D9 -1.11947 0.00000 -0.02437 -0.02227 -0.04663 -1.16610 D10 -1.46314 0.00056 0.11544 0.10941 0.22486 -1.23828 D11 1.67152 0.00069 0.10499 0.13723 0.24220 1.91372 D12 2.76803 0.00050 0.11264 0.11683 0.22948 2.99751 D13 -0.38050 0.00063 0.10219 0.14465 0.24683 -0.13367 D14 0.64894 0.00054 0.10900 0.11086 0.21987 0.86881 D15 -2.49959 0.00067 0.09855 0.13867 0.23722 -2.26237 D16 -0.72113 -0.00064 -0.15686 -0.13778 -0.29465 -1.01579 D17 2.44310 -0.00083 -0.14619 -0.17382 -0.31997 2.12313 D18 1.38288 -0.00082 -0.16790 -0.13315 -0.30111 1.08177 D19 -1.73607 -0.00102 -0.15722 -0.16919 -0.32643 -2.06250 D20 -2.84703 -0.00071 -0.16575 -0.13859 -0.30434 3.13182 D21 0.31721 -0.00090 -0.15507 -0.17463 -0.32966 -0.01244 D22 0.01690 -0.00007 0.00905 -0.01780 -0.00876 0.00814 D23 -3.12495 -0.00020 0.01280 -0.02971 -0.01692 3.14131 D24 -3.13188 0.00005 -0.00176 0.01106 0.00932 -3.12256 D25 0.00946 -0.00007 0.00200 -0.00086 0.00116 0.01061 D26 -0.03418 0.00024 -0.01350 0.03456 0.02109 -0.01309 D27 3.10678 0.00033 -0.01542 0.04261 0.02723 3.13401 D28 3.13088 0.00005 -0.00227 -0.00287 -0.00517 3.12571 D29 -0.01134 0.00014 -0.00419 0.00519 0.00097 -0.01038 Item Value Threshold Converged? Maximum Force 0.002946 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.794877 0.001800 NO RMS Displacement 0.213048 0.001200 NO Predicted change in Energy=-1.963538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638215 0.646436 0.459894 2 1 0 -2.932949 1.100320 1.404415 3 1 0 -2.124329 1.411567 -0.113033 4 6 0 -1.664789 -0.518648 0.748923 5 1 0 -0.747203 -0.109385 1.165964 6 1 0 -1.404289 -1.012833 -0.181609 7 6 0 -3.868862 0.184567 -0.278508 8 1 0 -4.362511 -0.670571 0.151095 9 6 0 -2.241263 -1.511670 1.725072 10 1 0 -2.517736 -1.098174 2.682031 11 6 0 -4.345032 0.735978 -1.375321 12 1 0 -3.873601 1.579914 -1.846817 13 1 0 -5.227752 0.364642 -1.860939 14 6 0 -2.422763 -2.794914 1.490929 15 1 0 -2.174803 -3.245703 0.546854 16 1 0 -2.832921 -3.456268 2.230601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088576 0.000000 3 H 1.085242 1.747395 0.000000 4 C 1.545483 2.158462 2.163302 0.000000 5 H 2.155395 2.509528 2.417769 1.087834 0.000000 6 H 2.165011 3.052489 2.529995 1.085342 1.750410 7 C 1.507665 2.132315 2.139231 2.531416 3.452198 8 H 2.191588 2.598175 3.068309 2.767342 3.796754 9 C 2.532916 2.720982 3.455085 1.507077 2.123963 10 H 2.827733 2.576448 3.777030 2.190954 2.531986 11 C 2.507839 3.139054 2.642218 3.642829 4.485215 12 H 2.778214 3.418383 2.468664 4.002584 4.658857 13 H 3.488750 4.058310 3.712474 4.504030 5.427907 14 C 3.598936 3.929456 4.511789 2.511272 3.182007 15 H 3.920594 4.494231 4.704058 2.781686 3.501118 16 H 4.472750 4.631963 5.448902 3.491348 4.084764 6 7 8 9 10 6 H 0.000000 7 C 2.741765 0.000000 8 H 2.996483 1.076804 0.000000 9 C 2.141213 3.088791 2.772100 0.000000 10 H 3.073676 3.497965 3.160961 1.078512 0.000000 11 C 3.623708 1.316735 2.075724 4.369233 4.813028 12 H 3.948766 2.099192 3.048830 4.998080 5.433322 13 H 4.397324 2.093585 2.422517 5.029824 5.488406 14 C 2.647732 3.754919 3.173422 1.316997 2.075252 15 H 2.471853 3.913797 3.402057 2.097495 3.047698 16 H 3.718886 4.541418 3.797907 2.094536 2.421515 11 12 13 14 15 11 C 0.000000 12 H 1.075538 0.000000 13 H 1.073736 1.819563 0.000000 14 C 4.937378 5.690746 5.393123 0.000000 15 H 4.925285 5.648199 5.305898 1.075161 0.000000 16 H 5.732720 6.562886 6.088946 1.073654 1.820016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709668 0.941447 -0.237410 2 1 0 0.584388 1.288061 -1.261697 3 1 0 1.351588 1.658644 0.263906 4 6 0 -0.672416 0.918913 0.453859 5 1 0 -1.033434 1.941294 0.542097 6 1 0 -0.568272 0.525257 1.459919 7 6 0 1.359490 -0.418963 -0.245796 8 1 0 0.732646 -1.219912 -0.599427 9 6 0 -1.682291 0.112516 -0.321485 10 1 0 -1.850297 0.448198 -1.332563 11 6 0 2.590144 -0.672418 0.147958 12 1 0 3.243723 0.094525 0.524012 13 1 0 3.002815 -1.663306 0.120521 14 6 0 -2.340415 -0.931626 0.137995 15 1 0 -2.193287 -1.308649 1.134076 16 1 0 -3.054944 -1.463328 -0.461568 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2792297 1.8783362 1.6242439 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 217.2928717847 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) = -231.692385048 A.U. after 13 cycles Convg = 0.6050D-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 -0.000807188 0.003942723 -0.000032388 2 1 0.000219075 -0.000954773 0.000007083 3 1 -0.000729513 -0.000433085 -0.000368628 4 6 0.003906665 -0.002186752 -0.001603029 5 1 -0.000706945 0.000303009 0.000125096 6 1 -0.000773138 0.000270955 0.000580548 7 6 -0.001175496 -0.001350682 -0.000667939 8 1 -0.000499339 0.001339876 -0.000451454 9 6 -0.001073183 -0.000662843 0.001654093 10 1 0.000631089 -0.001092271 -0.000175924 11 6 0.000803451 -0.000012037 -0.001037996 12 1 0.000331640 -0.000062362 0.001236460 13 1 -0.000029457 -0.000569951 0.000727015 14 6 -0.000828282 -0.000398472 -0.000666362 15 1 0.000861396 0.001105580 0.000170454 16 1 -0.000130776 0.000761085 0.000502971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942723 RMS 0.001140575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002730481 RMS 0.000708515 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.60D-01 RLast= 9.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00178 0.00240 0.00255 0.01268 0.01319 Eigenvalues --- 0.02681 0.02682 0.02708 0.02735 0.03980 Eigenvalues --- 0.04013 0.05326 0.05395 0.09117 0.09609 Eigenvalues --- 0.12733 0.13069 0.15907 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16312 0.21172 0.21954 Eigenvalues --- 0.22011 0.23184 0.27411 0.28528 0.32219 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37275 0.38006 Eigenvalues --- 0.53929 0.599151000.000001000.000001000.00000 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=-3.60443527D-04. Quartic linear search produced a step of 0.14936. Iteration 1 RMS(Cart)= 0.06676495 RMS(Int)= 0.00197684 Iteration 2 RMS(Cart)= 0.00264132 RMS(Int)= 0.00002042 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 -0.00045 0.00029 -0.00141 -0.00112 2.05599 R2 2.05081 -0.00046 0.00016 -0.00126 -0.00110 2.04971 R3 2.92054 0.00273 -0.00045 0.00770 0.00725 2.92779 R4 2.84907 0.00076 -0.00260 0.00358 0.00098 2.85005 R5 2.05571 -0.00043 0.00016 -0.00144 -0.00128 2.05443 R6 2.05100 -0.00081 0.00020 -0.00219 -0.00199 2.04901 R7 2.84796 0.00136 -0.00274 0.00592 0.00317 2.85114 R8 2.03487 -0.00102 0.00044 -0.00254 -0.00210 2.03276 R9 2.48827 -0.00144 0.00068 -0.00215 -0.00147 2.48680 R10 2.03809 -0.00074 0.00052 -0.00196 -0.00144 2.03665 R11 2.48876 -0.00142 0.00073 -0.00212 -0.00139 2.48738 R12 2.03247 -0.00045 0.00022 -0.00108 -0.00086 2.03161 R13 2.02907 -0.00011 0.00013 -0.00043 -0.00029 2.02877 R14 2.03176 -0.00041 0.00018 -0.00093 -0.00075 2.03101 R15 2.02891 -0.00007 0.00012 -0.00034 -0.00022 2.02869 A1 1.86743 0.00040 -0.00157 0.00681 0.00524 1.87267 A2 1.89926 -0.00047 0.00020 -0.00205 -0.00186 1.89741 A3 1.90888 0.00025 -0.00061 0.00447 0.00386 1.91274 A4 1.90920 0.00019 0.00011 -0.00147 -0.00137 1.90783 A5 1.92191 -0.00071 0.00269 -0.00632 -0.00363 1.91828 A6 1.95495 0.00035 -0.00087 -0.00102 -0.00189 1.95305 A7 1.89585 -0.00020 -0.00037 -0.00322 -0.00359 1.89226 A8 1.91143 -0.00027 0.00065 -0.00377 -0.00312 1.90832 A9 1.95728 0.00000 -0.00096 -0.00275 -0.00372 1.95356 A10 1.87291 0.00037 -0.00132 0.00685 0.00552 1.87843 A11 1.89888 0.00010 0.00016 0.00361 0.00376 1.90263 A12 1.92529 0.00001 0.00178 -0.00026 0.00150 1.92679 A13 2.00655 0.00143 -0.00229 0.00853 0.00621 2.01276 A14 2.18323 -0.00142 0.00183 -0.00736 -0.00557 2.17766 A15 2.09336 -0.00001 0.00046 -0.00103 -0.00060 2.09276 A16 2.00440 0.00130 -0.00228 0.00788 0.00558 2.00998 A17 2.18901 -0.00109 0.00198 -0.00591 -0.00396 2.18505 A18 2.08977 -0.00021 0.00033 -0.00194 -0.00164 2.08813 A19 2.13560 -0.00088 0.00144 -0.00541 -0.00401 2.13158 A20 2.12845 -0.00049 0.00088 -0.00327 -0.00244 2.12602 A21 2.01911 0.00137 -0.00233 0.00882 0.00643 2.02554 A22 2.13277 -0.00099 0.00139 -0.00602 -0.00467 2.12809 A23 2.12983 -0.00043 0.00086 -0.00301 -0.00220 2.12762 A24 2.02058 0.00142 -0.00225 0.00912 0.00681 2.02739 D1 -1.15275 -0.00002 -0.00751 -0.01697 -0.02447 -1.17723 D2 3.08999 -0.00020 -0.00608 -0.02124 -0.02732 3.06267 D3 0.94656 -0.00003 -0.00816 -0.01634 -0.02450 0.92206 D4 0.88182 0.00030 -0.00922 -0.01079 -0.02001 0.86180 D5 -1.15863 0.00012 -0.00779 -0.01507 -0.02286 -1.18148 D6 2.98113 0.00029 -0.00988 -0.01016 -0.02004 2.96110 D7 3.01777 -0.00024 -0.00631 -0.02053 -0.02684 2.99093 D8 0.97733 -0.00042 -0.00488 -0.02481 -0.02969 0.94764 D9 -1.16610 -0.00025 -0.00696 -0.01990 -0.02687 -1.19296 D10 -1.23828 0.00049 0.03359 0.09502 0.12862 -1.10966 D11 1.91372 0.00036 0.03618 0.07929 0.11545 2.02917 D12 2.99751 0.00027 0.03428 0.08780 0.12209 3.11960 D13 -0.13367 0.00015 0.03687 0.07206 0.10892 -0.02475 D14 0.86881 0.00030 0.03284 0.09482 0.12767 0.99648 D15 -2.26237 0.00017 0.03543 0.07908 0.11449 -2.14788 D16 -1.01579 -0.00024 -0.04401 -0.02777 -0.07180 -1.08758 D17 2.12313 -0.00015 -0.04779 -0.01373 -0.06150 2.06163 D18 1.08177 -0.00043 -0.04498 -0.03113 -0.07612 1.00565 D19 -2.06250 -0.00034 -0.04876 -0.01708 -0.06583 -2.12833 D20 3.13182 0.00009 -0.04546 -0.02083 -0.06629 3.06553 D21 -0.01244 0.00018 -0.04924 -0.00678 -0.05600 -0.06844 D22 0.00814 -0.00032 -0.00131 -0.00741 -0.00874 -0.00060 D23 3.14131 0.00012 -0.00253 0.01299 0.01044 -3.13144 D24 -3.12256 -0.00046 0.00139 -0.02392 -0.02251 3.13811 D25 0.01061 -0.00001 0.00017 -0.00353 -0.00334 0.00727 D26 -0.01309 0.00050 0.00315 0.01280 0.01597 0.00288 D27 3.13401 0.00004 0.00407 -0.00760 -0.00351 3.13050 D28 3.12571 0.00060 -0.00077 0.02749 0.02670 -3.13078 D29 -0.01038 0.00013 0.00014 0.00709 0.00722 -0.00316 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.210405 0.001800 NO RMS Displacement 0.066676 0.001200 NO Predicted change in Energy=-2.499349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662213 0.654810 0.491448 2 1 0 -2.956367 1.078505 1.449394 3 1 0 -2.164593 1.438984 -0.068844 4 6 0 -1.666183 -0.504410 0.745466 5 1 0 -0.745322 -0.085128 1.143121 6 1 0 -1.427858 -0.985912 -0.196364 7 6 0 -3.888243 0.189966 -0.253795 8 1 0 -4.438635 -0.605501 0.216752 9 6 0 -2.212058 -1.511372 1.727501 10 1 0 -2.406394 -1.128565 2.716055 11 6 0 -4.303892 0.687363 -1.399035 12 1 0 -3.783459 1.484357 -1.898791 13 1 0 -5.190526 0.325799 -1.884552 14 6 0 -2.447432 -2.778994 1.462388 15 1 0 -2.257833 -3.201617 0.492563 16 1 0 -2.828010 -3.453028 2.206245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087981 0.000000 3 H 1.084657 1.749827 0.000000 4 C 1.549319 2.160025 2.165247 0.000000 5 H 2.155610 2.517253 2.409587 1.087158 0.000000 6 H 2.165337 3.050684 2.537550 1.084291 1.752565 7 C 1.508184 2.135123 2.136638 2.533423 3.450363 8 H 2.195340 2.559766 3.071278 2.824225 3.843112 9 C 2.534326 2.709023 3.454520 1.508756 2.127671 10 H 2.862646 2.603470 3.795581 2.195609 2.514367 11 C 2.504016 3.175274 2.628867 3.602321 4.441027 12 H 2.767415 3.472627 2.443664 3.928123 4.576767 13 H 3.485110 4.083287 3.700303 4.475180 5.394025 14 C 3.574893 3.890949 4.496221 2.509593 3.202502 15 H 3.877570 4.441049 4.675366 2.772893 3.524687 16 H 4.454475 4.596096 5.435801 3.489709 4.100070 6 7 8 9 10 6 H 0.000000 7 C 2.727542 0.000000 8 H 3.062704 1.075692 0.000000 9 C 2.142973 3.103174 2.839122 0.000000 10 H 3.075722 3.571331 3.263451 1.077750 0.000000 11 C 3.538056 1.315957 2.073745 4.357228 4.881808 12 H 3.814360 2.095814 3.045042 4.959203 5.479094 13 H 4.327613 2.091353 2.418292 5.029255 5.570650 14 C 2.646910 3.719670 3.200090 1.316264 2.072988 15 H 2.464310 3.836420 3.401733 2.093823 3.043605 16 H 3.717475 4.521869 3.828917 2.092516 2.416774 11 12 13 14 15 11 C 0.000000 12 H 1.075083 0.000000 13 H 1.073581 1.822716 0.000000 14 C 4.863108 5.590944 5.326004 0.000000 15 H 4.784210 5.477632 5.166626 1.074765 0.000000 16 H 5.684990 6.491685 6.049433 1.073539 1.823463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701253 0.948622 -0.259479 2 1 0 0.539372 1.302552 -1.275467 3 1 0 1.355018 1.662214 0.230275 4 6 0 -0.661190 0.912426 0.477291 5 1 0 -1.009567 1.934232 0.605579 6 1 0 -0.524217 0.485833 1.464683 7 6 0 1.357649 -0.408756 -0.295366 8 1 0 0.772608 -1.190957 -0.745923 9 6 0 -1.697914 0.132735 -0.293182 10 1 0 -1.948483 0.535463 -1.260948 11 6 0 2.558487 -0.674301 0.172838 12 1 0 3.174881 0.080390 0.627046 13 1 0 2.983961 -1.658223 0.114146 14 6 0 -2.296048 -0.960007 0.131907 15 1 0 -2.081622 -1.387703 1.094309 16 1 0 -3.035377 -1.468118 -0.457755 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1168338 1.9089365 1.6463153 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 217.5168979165 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) = -231.692611605 A.U. after 11 cycles Convg = 0.3402D-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 -0.000319276 0.001636903 -0.000447922 2 1 0.000023116 -0.000425908 -0.000281973 3 1 -0.000354826 -0.000152584 -0.000346153 4 6 0.001496853 -0.000905045 -0.000309883 5 1 -0.000229236 -0.000198501 0.000247882 6 1 -0.000437959 0.000020531 0.000302983 7 6 -0.001019329 0.000328801 0.001353819 8 1 0.000258656 -0.000050850 -0.000489976 9 6 0.000830171 -0.000082081 0.000852848 10 1 -0.000402990 -0.000100913 -0.000383337 11 6 -0.000300363 0.000699858 -0.000571678 12 1 0.000294760 -0.000238066 0.000314500 13 1 0.000279248 -0.000532673 -0.000047619 14 6 0.000473559 -0.000845974 -0.000196584 15 1 -0.000210241 0.000508974 -0.000062858 16 1 -0.000382142 0.000337530 0.000065949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636903 RMS 0.000562756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001763221 RMS 0.000342322 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.06D-01 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00249 0.00258 0.01265 0.01532 Eigenvalues --- 0.02663 0.02682 0.02699 0.03227 0.03967 Eigenvalues --- 0.04097 0.05231 0.05347 0.09066 0.09616 Eigenvalues --- 0.12657 0.13038 0.14752 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16037 0.20524 0.21964 Eigenvalues --- 0.21984 0.23126 0.27393 0.28505 0.30851 Eigenvalues --- 0.36873 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37257 0.37616 Eigenvalues --- 0.53931 0.594361000.000001000.000001000.00000 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=-1.33104839D-04. Quartic linear search produced a step of 0.03042. Iteration 1 RMS(Cart)= 0.03598348 RMS(Int)= 0.00044135 Iteration 2 RMS(Cart)= 0.00079037 RMS(Int)= 0.00003352 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 -0.00042 -0.00003 -0.00126 -0.00130 2.05469 R2 2.04971 -0.00009 -0.00003 -0.00030 -0.00033 2.04937 R3 2.92779 0.00176 0.00022 0.00644 0.00667 2.93445 R4 2.85005 0.00006 0.00003 0.00048 0.00051 2.85056 R5 2.05443 -0.00018 -0.00004 -0.00071 -0.00075 2.05369 R6 2.04901 -0.00037 -0.00006 -0.00121 -0.00127 2.04774 R7 2.85114 0.00019 0.00010 0.00155 0.00165 2.85278 R8 2.03276 -0.00031 -0.00006 -0.00102 -0.00108 2.03168 R9 2.48680 0.00015 -0.00004 -0.00008 -0.00012 2.48667 R10 2.03665 -0.00031 -0.00004 -0.00100 -0.00104 2.03561 R11 2.48738 0.00006 -0.00004 -0.00024 -0.00028 2.48710 R12 2.03161 -0.00018 -0.00003 -0.00049 -0.00052 2.03109 R13 2.02877 -0.00003 -0.00001 -0.00018 -0.00019 2.02858 R14 2.03101 -0.00018 -0.00002 -0.00043 -0.00046 2.03055 R15 2.02869 -0.00003 -0.00001 -0.00018 -0.00018 2.02851 A1 1.87267 0.00017 0.00016 0.00436 0.00452 1.87720 A2 1.89741 -0.00011 -0.00006 -0.00155 -0.00160 1.89580 A3 1.91274 -0.00003 0.00012 0.00024 0.00035 1.91309 A4 1.90783 0.00024 -0.00004 0.00096 0.00092 1.90875 A5 1.91828 -0.00029 -0.00011 -0.00209 -0.00220 1.91608 A6 1.95305 0.00003 -0.00006 -0.00166 -0.00172 1.95133 A7 1.89226 0.00016 -0.00011 0.00073 0.00062 1.89288 A8 1.90832 -0.00014 -0.00009 -0.00290 -0.00300 1.90532 A9 1.95356 0.00012 -0.00011 -0.00170 -0.00182 1.95174 A10 1.87843 0.00019 0.00017 0.00448 0.00465 1.88308 A11 1.90263 -0.00015 0.00011 0.00198 0.00210 1.90473 A12 1.92679 -0.00017 0.00005 -0.00226 -0.00223 1.92456 A13 2.01276 0.00051 0.00019 0.00375 0.00381 2.01657 A14 2.17766 -0.00061 -0.00017 -0.00390 -0.00419 2.17347 A15 2.09276 0.00011 -0.00002 0.00021 0.00007 2.09283 A16 2.00998 0.00034 0.00017 0.00263 0.00273 2.01271 A17 2.18505 -0.00045 -0.00012 -0.00278 -0.00297 2.18208 A18 2.08813 0.00012 -0.00005 0.00030 0.00018 2.08831 A19 2.13158 -0.00039 -0.00012 -0.00283 -0.00298 2.12860 A20 2.12602 -0.00008 -0.00007 -0.00087 -0.00098 2.12504 A21 2.02554 0.00048 0.00020 0.00383 0.00399 2.02953 A22 2.12809 -0.00035 -0.00014 -0.00262 -0.00280 2.12529 A23 2.12762 -0.00013 -0.00007 -0.00115 -0.00125 2.12637 A24 2.02739 0.00048 0.00021 0.00396 0.00413 2.03152 D1 -1.17723 0.00001 -0.00074 0.01063 0.00988 -1.16735 D2 3.06267 -0.00023 -0.00083 0.00646 0.00563 3.06830 D3 0.92206 0.00001 -0.00075 0.01252 0.01177 0.93383 D4 0.86180 0.00028 -0.00061 0.01551 0.01490 0.87671 D5 -1.18148 0.00004 -0.00070 0.01134 0.01065 -1.17083 D6 2.96110 0.00028 -0.00061 0.01740 0.01679 2.97789 D7 2.99093 0.00011 -0.00082 0.01244 0.01162 3.00255 D8 0.94764 -0.00013 -0.00090 0.00827 0.00737 0.95501 D9 -1.19296 0.00010 -0.00082 0.01433 0.01351 -1.17946 D10 -1.10966 -0.00014 0.00391 0.02612 0.03002 -1.07964 D11 2.02917 0.00032 0.00351 0.05650 0.06002 2.08919 D12 3.11960 -0.00016 0.00371 0.02190 0.02561 -3.13797 D13 -0.02475 0.00030 0.00331 0.05228 0.05560 0.03085 D14 0.99648 -0.00029 0.00388 0.02325 0.02712 1.02360 D15 -2.14788 0.00018 0.00348 0.05362 0.05711 -2.09077 D16 -1.08758 0.00004 -0.00218 -0.00912 -0.01130 -1.09888 D17 2.06163 -0.00032 -0.00187 -0.03162 -0.03350 2.02813 D18 1.00565 0.00022 -0.00232 -0.00797 -0.01028 0.99537 D19 -2.12833 -0.00015 -0.00200 -0.03047 -0.03248 -2.16081 D20 3.06553 0.00026 -0.00202 -0.00264 -0.00465 3.06088 D21 -0.06844 -0.00011 -0.00170 -0.02514 -0.02685 -0.09529 D22 -0.00060 -0.00010 -0.00027 -0.01432 -0.01457 -0.01516 D23 -3.13144 -0.00070 0.00032 -0.03066 -0.03033 3.12142 D24 3.13811 0.00038 -0.00068 0.01736 0.01666 -3.12841 D25 0.00727 -0.00022 -0.00010 0.00102 0.00090 0.00817 D26 0.00288 -0.00009 0.00049 0.00517 0.00564 0.00852 D27 3.13050 0.00055 -0.00011 0.02320 0.02309 -3.12959 D28 -3.13078 -0.00047 0.00081 -0.01827 -0.01745 3.13495 D29 -0.00316 0.00017 0.00022 -0.00024 -0.00001 -0.00317 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.118913 0.001800 NO RMS Displacement 0.036281 0.001200 NO Predicted change in Energy=-6.797386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663648 0.667016 0.506101 2 1 0 -2.947103 1.087231 1.468016 3 1 0 -2.177216 1.451588 -0.063047 4 6 0 -1.658967 -0.492045 0.748022 5 1 0 -0.738599 -0.072250 1.145198 6 1 0 -1.427498 -0.965656 -0.198731 7 6 0 -3.896875 0.196282 -0.223965 8 1 0 -4.454897 -0.582879 0.263271 9 6 0 -2.200035 -1.509445 1.723276 10 1 0 -2.384783 -1.140825 2.718437 11 6 0 -4.290559 0.651990 -1.393970 12 1 0 -3.751100 1.421431 -1.915657 13 1 0 -5.167413 0.271491 -1.882544 14 6 0 -2.463694 -2.766264 1.435089 15 1 0 -2.298213 -3.168087 0.452361 16 1 0 -2.858419 -3.444319 2.167696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087294 0.000000 3 H 1.084481 1.752038 0.000000 4 C 1.552846 2.161434 2.168899 0.000000 5 H 2.158883 2.515174 2.419000 1.086763 0.000000 6 H 2.165750 3.049850 2.534473 1.083617 1.754680 7 C 1.508454 2.135100 2.135160 2.535110 3.452742 8 H 2.197675 2.552278 3.071379 2.839095 3.853494 9 C 2.536422 2.714037 3.458206 1.509629 2.129671 10 H 2.870625 2.616102 3.807931 2.197785 2.515324 11 C 2.501466 3.191437 2.622389 3.580812 4.425869 12 H 2.759820 3.493901 2.431087 3.890192 4.546986 13 H 3.482944 4.101397 3.693842 4.451073 5.375851 14 C 3.562361 3.883837 4.485171 2.508330 3.212118 15 H 3.852849 4.422707 4.649912 2.767174 3.535056 16 H 4.438683 4.586105 5.423113 3.488564 4.112175 6 7 8 9 10 6 H 0.000000 7 C 2.729205 0.000000 8 H 3.086277 1.075119 0.000000 9 C 2.141642 3.095242 2.841575 0.000000 10 H 3.075215 3.568193 3.259527 1.077199 0.000000 11 C 3.498927 1.315891 2.073248 4.331203 4.874224 12 H 3.747685 2.093816 3.043077 4.923177 5.468712 13 H 4.284008 2.090648 2.417054 4.997901 5.559379 14 C 2.642964 3.685532 3.178871 1.316116 2.072502 15 H 2.456169 3.785778 3.371994 2.091878 3.041773 16 H 3.713661 4.477991 3.789910 2.091582 2.415312 11 12 13 14 15 11 C 0.000000 12 H 1.074808 0.000000 13 H 1.073479 1.824664 0.000000 14 C 4.798486 5.515587 5.248309 0.000000 15 H 4.687363 5.364892 5.051217 1.074523 0.000000 16 H 5.613932 6.414528 5.961807 1.073442 1.825516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700387 0.961756 -0.265237 2 1 0 0.528795 1.329577 -1.273935 3 1 0 1.362945 1.662862 0.230309 4 6 0 -0.658561 0.919366 0.484959 5 1 0 -1.008183 1.939278 0.621339 6 1 0 -0.509821 0.484394 1.466235 7 6 0 1.349521 -0.398528 -0.325929 8 1 0 0.770468 -1.167528 -0.804696 9 6 0 -1.698521 0.138093 -0.281249 10 1 0 -1.967250 0.546849 -1.240968 11 6 0 2.528018 -0.686050 0.184017 12 1 0 3.129138 0.054019 0.680167 13 1 0 2.940333 -1.675769 0.130999 14 6 0 -2.261323 -0.977548 0.131984 15 1 0 -2.014209 -1.418392 1.080241 16 1 0 -2.989343 -1.497816 -0.460965 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9528520 1.9432480 1.6671966 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 217.7902541902 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) = -231.692647983 A.U. after 11 cycles Convg = 0.2568D-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 -0.000653450 0.000568524 0.000517370 2 1 0.000240034 0.000125298 -0.000040078 3 1 -0.000028629 -0.000124463 0.000017471 4 6 0.000250436 -0.000360825 0.000073213 5 1 -0.000059666 -0.000077409 -0.000017716 6 1 0.000032135 -0.000014879 0.000004364 7 6 0.000765171 -0.000926703 -0.000059639 8 1 -0.000143756 0.000273674 0.000129750 9 6 -0.000366725 0.000708304 -0.000125521 10 1 0.000239742 0.000021392 0.000079835 11 6 -0.000008642 -0.000044681 -0.000592691 12 1 -0.000132577 0.000132167 0.000058859 13 1 -0.000162424 0.000245608 0.000074752 14 6 -0.000385547 -0.000332265 -0.000268983 15 1 0.000175967 -0.000084443 0.000107610 16 1 0.000237931 -0.000109299 0.000041406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926703 RMS 0.000307232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000614383 RMS 0.000159533 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.35D-01 RLast= 1.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00249 0.00263 0.01264 0.01690 Eigenvalues --- 0.02641 0.02681 0.02712 0.03634 0.03909 Eigenvalues --- 0.04414 0.05236 0.05357 0.09065 0.09567 Eigenvalues --- 0.12494 0.12968 0.14240 0.15998 0.15999 Eigenvalues --- 0.16001 0.16018 0.16026 0.20206 0.21970 Eigenvalues --- 0.22020 0.23080 0.27382 0.28538 0.29734 Eigenvalues --- 0.36686 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37247 0.37268 0.37553 Eigenvalues --- 0.53931 0.602751000.000001000.000001000.00000 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=-8.35395003D-06. Quartic linear search produced a step of -0.31263. Iteration 1 RMS(Cart)= 0.01215501 RMS(Int)= 0.00005115 Iteration 2 RMS(Cart)= 0.00007661 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 -0.00005 0.00041 -0.00061 -0.00020 2.05449 R2 2.04937 -0.00011 0.00010 -0.00035 -0.00024 2.04913 R3 2.93445 0.00025 -0.00208 0.00296 0.00088 2.93533 R4 2.85056 0.00003 -0.00016 0.00044 0.00028 2.85085 R5 2.05369 -0.00009 0.00023 -0.00042 -0.00019 2.05350 R6 2.04774 0.00001 0.00040 -0.00042 -0.00002 2.04772 R7 2.85278 -0.00021 -0.00052 0.00011 -0.00041 2.85238 R8 2.03168 -0.00006 0.00034 -0.00049 -0.00015 2.03153 R9 2.48667 0.00061 0.00004 0.00095 0.00098 2.48766 R10 2.03561 0.00004 0.00033 -0.00031 0.00001 2.03562 R11 2.48710 0.00052 0.00009 0.00075 0.00084 2.48794 R12 2.03109 0.00000 0.00016 -0.00021 -0.00004 2.03105 R13 2.02858 0.00001 0.00006 -0.00004 0.00002 2.02860 R14 2.03055 -0.00004 0.00014 -0.00027 -0.00013 2.03043 R15 2.02851 0.00001 0.00006 -0.00004 0.00001 2.02853 A1 1.87720 -0.00006 -0.00141 0.00101 -0.00041 1.87679 A2 1.89580 0.00000 0.00050 0.00011 0.00061 1.89641 A3 1.91309 0.00026 -0.00011 0.00204 0.00193 1.91502 A4 1.90875 0.00002 -0.00029 -0.00017 -0.00046 1.90829 A5 1.91608 -0.00002 0.00069 -0.00202 -0.00134 1.91474 A6 1.95133 -0.00019 0.00054 -0.00086 -0.00033 1.95101 A7 1.89288 -0.00002 -0.00020 0.00063 0.00044 1.89332 A8 1.90532 0.00003 0.00094 -0.00035 0.00059 1.90591 A9 1.95174 0.00007 0.00057 0.00007 0.00065 1.95238 A10 1.88308 -0.00001 -0.00145 0.00125 -0.00021 1.88288 A11 1.90473 -0.00006 -0.00066 -0.00048 -0.00114 1.90359 A12 1.92456 -0.00002 0.00070 -0.00105 -0.00035 1.92421 A13 2.01657 0.00000 -0.00119 0.00135 0.00018 2.01675 A14 2.17347 0.00000 0.00131 -0.00139 -0.00006 2.17340 A15 2.09283 0.00001 -0.00002 0.00010 0.00010 2.09293 A16 2.01271 -0.00007 -0.00085 0.00067 -0.00017 2.01254 A17 2.18208 -0.00001 0.00093 -0.00116 -0.00022 2.18186 A18 2.08831 0.00008 -0.00006 0.00051 0.00047 2.08877 A19 2.12860 0.00001 0.00093 -0.00108 -0.00015 2.12846 A20 2.12504 0.00007 0.00031 0.00000 0.00030 2.12534 A21 2.02953 -0.00007 -0.00125 0.00110 -0.00015 2.02938 A22 2.12529 0.00003 0.00088 -0.00084 0.00005 2.12534 A23 2.12637 0.00003 0.00039 -0.00029 0.00011 2.12647 A24 2.03152 -0.00007 -0.00129 0.00113 -0.00015 2.03137 D1 -1.16735 0.00010 -0.00309 0.00517 0.00208 -1.16526 D2 3.06830 0.00010 -0.00176 0.00352 0.00175 3.07005 D3 0.93383 0.00005 -0.00368 0.00504 0.00136 0.93519 D4 0.87671 0.00003 -0.00466 0.00635 0.00169 0.87839 D5 -1.17083 0.00003 -0.00333 0.00469 0.00136 -1.16948 D6 2.97789 -0.00002 -0.00525 0.00621 0.00096 2.97885 D7 3.00255 -0.00010 -0.00363 0.00310 -0.00053 3.00202 D8 0.95501 -0.00010 -0.00230 0.00144 -0.00086 0.95415 D9 -1.17946 -0.00015 -0.00422 0.00296 -0.00126 -1.18071 D10 -1.07964 0.00013 -0.00939 0.00305 -0.00633 -1.08597 D11 2.08919 -0.00016 -0.01876 0.00062 -0.01815 2.07104 D12 -3.13797 0.00007 -0.00801 0.00181 -0.00619 3.13902 D13 0.03085 -0.00023 -0.01738 -0.00062 -0.01801 0.01284 D14 1.02360 0.00018 -0.00848 0.00400 -0.00448 1.01912 D15 -2.09077 -0.00011 -0.01786 0.00157 -0.01629 -2.10706 D16 -1.09888 -0.00005 0.00353 0.00356 0.00709 -1.09179 D17 2.02813 0.00018 0.01047 0.00559 0.01606 2.04419 D18 0.99537 -0.00007 0.00321 0.00408 0.00729 1.00266 D19 -2.16081 0.00016 0.01015 0.00611 0.01626 -2.14455 D20 3.06088 -0.00012 0.00145 0.00469 0.00614 3.06703 D21 -0.09529 0.00010 0.00839 0.00672 0.01511 -0.08018 D22 -0.01516 -0.00001 0.00455 -0.00117 0.00338 -0.01178 D23 3.12142 0.00041 0.00948 0.00149 0.01097 3.13239 D24 -3.12841 -0.00032 -0.00521 -0.00372 -0.00892 -3.13733 D25 0.00817 0.00010 -0.00028 -0.00106 -0.00133 0.00684 D26 0.00852 0.00007 -0.00176 -0.00041 -0.00217 0.00635 D27 -3.12959 -0.00034 -0.00722 -0.00215 -0.00937 -3.13896 D28 3.13495 0.00030 0.00546 0.00170 0.00715 -3.14108 D29 -0.00317 -0.00011 0.00000 -0.00004 -0.00004 -0.00321 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.039974 0.001800 NO RMS Displacement 0.012144 0.001200 NO Predicted change in Energy=-1.371273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663255 0.664947 0.501280 2 1 0 -2.946643 1.089546 1.461167 3 1 0 -2.173669 1.446061 -0.069671 4 6 0 -1.661758 -0.496496 0.747926 5 1 0 -0.741172 -0.078700 1.146429 6 1 0 -1.429123 -0.973173 -0.196985 7 6 0 -3.895550 0.195507 -0.231495 8 1 0 -4.454326 -0.584530 0.253298 9 6 0 -2.206362 -1.510466 1.724450 10 1 0 -2.398179 -1.137435 2.716633 11 6 0 -4.294621 0.662634 -1.395744 12 1 0 -3.758945 1.439005 -1.910973 13 1 0 -5.175896 0.289882 -1.882357 14 6 0 -2.456130 -2.772053 1.442762 15 1 0 -2.277059 -3.179568 0.464846 16 1 0 -2.846333 -3.449902 2.177987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087187 0.000000 3 H 1.084352 1.751587 0.000000 4 C 1.553312 2.162214 2.168882 0.000000 5 H 2.159544 2.515544 2.419886 1.086663 0.000000 6 H 2.166586 3.050762 2.534413 1.083604 1.754457 7 C 1.508604 2.136548 2.134232 2.535342 3.453110 8 H 2.197868 2.556284 3.070669 2.837400 3.852410 9 C 2.537186 2.716136 3.458466 1.509412 2.128577 10 H 2.868210 2.614661 3.806356 2.197481 2.516373 11 C 2.502012 3.187670 2.621195 3.587599 4.431616 12 H 2.760194 3.486156 2.429720 3.900526 4.556105 13 H 3.483642 4.097338 3.692688 4.459366 5.382952 14 C 3.569629 3.892671 4.489958 2.508382 3.206718 15 H 3.864035 4.434674 4.657558 2.767238 3.526881 16 H 4.447116 4.596791 5.429079 3.488681 4.106192 6 7 8 9 10 6 H 0.000000 7 C 2.729518 0.000000 8 H 3.083124 1.075041 0.000000 9 C 2.141191 3.096679 2.841652 0.000000 10 H 3.074935 3.565153 3.255989 1.077206 0.000000 11 C 3.510551 1.316412 2.073708 4.338064 4.873231 12 H 3.766222 2.094181 3.043406 4.932159 5.468497 13 H 4.298150 2.091300 2.417909 5.006839 5.559105 14 C 2.641871 3.698848 3.192627 1.316562 2.073181 15 H 2.454628 3.807300 3.394034 2.092249 3.042289 16 H 3.712569 4.493937 3.807942 2.092050 2.416295 11 12 13 14 15 11 C 0.000000 12 H 1.074785 0.000000 13 H 1.073490 1.824569 0.000000 14 C 4.820191 5.538761 5.275319 0.000000 15 H 4.721744 5.401085 5.094085 1.074456 0.000000 16 H 5.637556 6.438468 5.991598 1.073450 1.825379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702640 0.958642 -0.262668 2 1 0 0.536068 1.327126 -1.271850 3 1 0 1.363164 1.659241 0.236019 4 6 0 -0.659768 0.916830 0.482233 5 1 0 -1.010532 1.936568 0.616157 6 1 0 -0.515635 0.482845 1.464618 7 6 0 1.352356 -0.401752 -0.318178 8 1 0 0.773838 -1.172830 -0.794067 9 6 0 -1.697196 0.135531 -0.286949 10 1 0 -1.957237 0.540077 -1.250844 11 6 0 2.536880 -0.683864 0.182078 12 1 0 3.141056 0.060475 0.667974 13 1 0 2.954053 -1.671323 0.124873 14 6 0 -2.274521 -0.970657 0.133026 15 1 0 -2.040887 -1.403228 1.088407 16 1 0 -3.006233 -1.487321 -0.458540 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0008768 1.9312032 1.6601512 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 217.6621907246 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) = -231.692660892 A.U. after 10 cycles Convg = 0.4420D-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 -0.000065052 0.000008420 -0.000092993 2 1 0.000017152 -0.000027610 -0.000009069 3 1 0.000074056 -0.000005705 0.000031559 4 6 -0.000098819 -0.000098351 0.000059927 5 1 0.000004796 0.000037228 0.000001003 6 1 0.000003483 0.000051357 -0.000041756 7 6 -0.000018600 0.000084758 -0.000020249 8 1 0.000018869 -0.000059686 -0.000028299 9 6 0.000022226 -0.000068108 -0.000094499 10 1 -0.000028106 0.000018848 0.000020157 11 6 0.000006515 -0.000016107 0.000187154 12 1 0.000018538 -0.000025130 -0.000047035 13 1 0.000021450 -0.000001237 -0.000015337 14 6 0.000058248 0.000127889 0.000068693 15 1 -0.000031523 -0.000012998 -0.000003575 16 1 -0.000003233 -0.000013568 -0.000015681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187154 RMS 0.000054582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139528 RMS 0.000035459 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.41D-01 RLast= 4.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00249 0.00260 0.01264 0.01704 Eigenvalues --- 0.02668 0.02682 0.02712 0.03693 0.04005 Eigenvalues --- 0.04628 0.05238 0.05362 0.09054 0.09491 Eigenvalues --- 0.12707 0.13018 0.14534 0.15989 0.15999 Eigenvalues --- 0.16001 0.16023 0.16032 0.20323 0.21888 Eigenvalues --- 0.22001 0.23017 0.27415 0.28539 0.30165 Eigenvalues --- 0.36705 0.37218 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37244 0.37282 0.37630 Eigenvalues --- 0.53939 0.610651000.000001000.000001000.00000 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=-6.28875878D-07. Quartic linear search produced a step of -0.05369. Iteration 1 RMS(Cart)= 0.00181673 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 -0.00002 0.00001 -0.00005 -0.00004 2.05445 R2 2.04913 0.00001 0.00001 0.00001 0.00002 2.04915 R3 2.93533 -0.00008 -0.00005 -0.00026 -0.00031 2.93503 R4 2.85085 -0.00007 -0.00002 -0.00020 -0.00022 2.85063 R5 2.05350 0.00002 0.00001 0.00004 0.00005 2.05355 R6 2.04772 0.00001 0.00000 0.00005 0.00005 2.04777 R7 2.85238 -0.00006 0.00002 -0.00023 -0.00021 2.85217 R8 2.03153 0.00002 0.00001 0.00004 0.00005 2.03159 R9 2.48766 -0.00014 -0.00005 -0.00018 -0.00023 2.48742 R10 2.03562 0.00003 0.00000 0.00008 0.00008 2.03571 R11 2.48794 -0.00011 -0.00005 -0.00014 -0.00019 2.48775 R12 2.03105 0.00001 0.00000 0.00003 0.00003 2.03108 R13 2.02860 -0.00001 0.00000 -0.00002 -0.00002 2.02858 R14 2.03043 0.00000 0.00001 0.00000 0.00000 2.03043 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87679 0.00000 0.00002 -0.00004 -0.00001 1.87678 A2 1.89641 0.00000 -0.00003 -0.00021 -0.00024 1.89617 A3 1.91502 0.00002 -0.00010 0.00016 0.00006 1.91508 A4 1.90829 -0.00004 0.00002 -0.00031 -0.00029 1.90800 A5 1.91474 0.00007 0.00007 0.00057 0.00064 1.91538 A6 1.95101 -0.00005 0.00002 -0.00017 -0.00015 1.95085 A7 1.89332 -0.00003 -0.00002 -0.00037 -0.00039 1.89293 A8 1.90591 -0.00004 -0.00003 -0.00012 -0.00015 1.90576 A9 1.95238 0.00000 -0.00003 0.00011 0.00007 1.95245 A10 1.88288 0.00000 0.00001 -0.00009 -0.00008 1.88279 A11 1.90359 0.00001 0.00006 -0.00017 -0.00011 1.90349 A12 1.92421 0.00005 0.00002 0.00062 0.00063 1.92485 A13 2.01675 0.00001 -0.00001 0.00003 0.00002 2.01677 A14 2.17340 -0.00001 0.00000 0.00003 0.00003 2.17343 A15 2.09293 -0.00001 -0.00001 -0.00006 -0.00006 2.09287 A16 2.01254 -0.00002 0.00001 -0.00013 -0.00012 2.01241 A17 2.18186 0.00004 0.00001 0.00020 0.00021 2.18208 A18 2.08877 -0.00002 -0.00003 -0.00006 -0.00009 2.08869 A19 2.12846 0.00002 0.00001 0.00015 0.00015 2.12861 A20 2.12534 0.00000 -0.00002 0.00005 0.00003 2.12537 A21 2.02938 -0.00003 0.00001 -0.00019 -0.00018 2.02920 A22 2.12534 0.00001 0.00000 0.00010 0.00010 2.12544 A23 2.12647 0.00001 -0.00001 0.00010 0.00009 2.12657 A24 2.03137 -0.00003 0.00001 -0.00020 -0.00020 2.03117 D1 -1.16526 -0.00001 -0.00011 -0.00093 -0.00104 -1.16631 D2 3.07005 0.00002 -0.00009 -0.00055 -0.00064 3.06941 D3 0.93519 -0.00002 -0.00007 -0.00131 -0.00139 0.93380 D4 0.87839 -0.00003 -0.00009 -0.00127 -0.00136 0.87703 D5 -1.16948 0.00000 -0.00007 -0.00088 -0.00096 -1.17043 D6 2.97885 -0.00004 -0.00005 -0.00165 -0.00170 2.97714 D7 3.00202 0.00001 0.00003 -0.00088 -0.00085 3.00117 D8 0.95415 0.00004 0.00005 -0.00050 -0.00045 0.95370 D9 -1.18071 0.00000 0.00007 -0.00126 -0.00120 -1.18191 D10 -1.08597 0.00001 0.00034 -0.00325 -0.00291 -1.08888 D11 2.07104 0.00003 0.00097 -0.00280 -0.00182 2.06922 D12 3.13902 -0.00005 0.00033 -0.00364 -0.00330 3.13572 D13 0.01284 -0.00002 0.00097 -0.00319 -0.00222 0.01062 D14 1.01912 -0.00002 0.00024 -0.00352 -0.00328 1.01585 D15 -2.10706 0.00001 0.00087 -0.00307 -0.00219 -2.10925 D16 -1.09179 0.00001 -0.00038 0.00202 0.00164 -1.09015 D17 2.04419 0.00001 -0.00086 0.00271 0.00184 2.04604 D18 1.00266 -0.00002 -0.00039 0.00152 0.00113 1.00378 D19 -2.14455 -0.00002 -0.00087 0.00221 0.00133 -2.14321 D20 3.06703 0.00002 -0.00033 0.00167 0.00134 3.06837 D21 -0.08018 0.00002 -0.00081 0.00236 0.00154 -0.07863 D22 -0.01178 0.00003 -0.00018 0.00088 0.00070 -0.01108 D23 3.13239 -0.00003 -0.00059 -0.00012 -0.00070 3.13169 D24 -3.13733 0.00006 0.00048 0.00135 0.00183 -3.13550 D25 0.00684 0.00000 0.00007 0.00035 0.00042 0.00726 D26 0.00635 -0.00002 0.00012 -0.00067 -0.00055 0.00580 D27 -3.13896 0.00001 0.00050 -0.00080 -0.00030 -3.13926 D28 -3.14108 -0.00003 -0.00038 0.00005 -0.00034 -3.14142 D29 -0.00321 0.00000 0.00000 -0.00009 -0.00008 -0.00329 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005822 0.001800 NO RMS Displacement 0.001817 0.001200 NO Predicted change in Energy=-3.563755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663343 0.664516 0.500827 2 1 0 -2.946906 1.088542 1.460894 3 1 0 -2.172953 1.445771 -0.069267 4 6 0 -1.662333 -0.497155 0.747346 5 1 0 -0.741594 -0.079249 1.145457 6 1 0 -1.429977 -0.973754 -0.197705 7 6 0 -3.895354 0.195478 -0.232449 8 1 0 -4.452685 -0.586830 0.250405 9 6 0 -2.206693 -1.510457 1.724528 10 1 0 -2.399198 -1.136448 2.716258 11 6 0 -4.295253 0.664579 -1.395480 12 1 0 -3.760249 1.442086 -1.909732 13 1 0 -5.175981 0.291571 -1.882863 14 6 0 -2.455351 -2.772484 1.444296 15 1 0 -2.275932 -3.181063 0.466885 16 1 0 -2.845217 -3.449845 2.180152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087168 0.000000 3 H 1.084365 1.751573 0.000000 4 C 1.553149 2.161878 2.168537 0.000000 5 H 2.159133 2.515281 2.418684 1.086692 0.000000 6 H 2.166349 3.050424 2.534287 1.083631 1.754450 7 C 1.508490 2.136475 2.134602 2.534980 3.452579 8 H 2.197800 2.557249 3.070966 2.835675 3.851098 9 C 2.537022 2.715182 3.458052 1.509302 2.128426 10 H 2.867295 2.612758 3.805022 2.197335 2.516493 11 C 2.501821 3.186950 2.621690 3.587979 4.431494 12 H 2.760183 3.485346 2.430398 3.901534 4.556415 13 H 3.483448 4.096906 3.693167 4.459351 5.382566 14 C 3.570205 3.892226 4.490467 2.508334 3.206211 15 H 3.865194 4.434838 4.658933 2.767404 3.526458 16 H 4.447604 4.596154 5.429446 3.488628 4.105696 6 7 8 9 10 6 H 0.000000 7 C 2.728809 0.000000 8 H 3.080143 1.075069 0.000000 9 C 2.141569 3.097023 2.840881 0.000000 10 H 3.075229 3.564742 3.255659 1.077250 0.000000 11 C 3.511212 1.316288 2.073583 4.339045 4.872895 12 H 3.767956 2.094173 3.043379 4.933446 5.468188 13 H 4.298064 2.091197 2.417763 5.007719 5.558927 14 C 2.642534 3.700525 3.192460 1.316463 2.073079 15 H 2.455511 3.809545 3.393400 2.092221 3.042257 16 H 3.713238 4.495755 3.808508 2.092016 2.416226 11 12 13 14 15 11 C 0.000000 12 H 1.074803 0.000000 13 H 1.073479 1.824473 0.000000 14 C 4.823170 5.542099 5.278281 0.000000 15 H 4.725994 5.406017 5.098116 1.074458 0.000000 16 H 5.640588 6.441694 5.994893 1.073451 1.825271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702770 0.957950 -0.262580 2 1 0 0.535856 1.325612 -1.271985 3 1 0 1.362654 1.659506 0.235638 4 6 0 -0.659524 0.916160 0.482190 5 1 0 -1.009858 1.936084 0.616064 6 1 0 -0.515227 0.482358 1.464662 7 6 0 1.352687 -0.402261 -0.317119 8 1 0 0.773039 -1.174531 -0.789750 9 6 0 -1.697134 0.135557 -0.287235 10 1 0 -1.955861 0.539843 -1.251642 11 6 0 2.538113 -0.683270 0.181292 12 1 0 3.142891 0.061741 0.665445 13 1 0 2.955159 -1.670850 0.125455 14 6 0 -2.276313 -0.969497 0.132865 15 1 0 -2.043941 -1.402080 1.088551 16 1 0 -3.008306 -1.485519 -0.458916 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0098718 1.9297699 1.6593965 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 217.6619438208 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) = -231.692661193 A.U. after 9 cycles Convg = 0.1430D-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 -0.000043464 0.000024781 -0.000016693 2 1 -0.000000287 0.000001859 -0.000000205 3 1 -0.000006029 0.000000055 -0.000001400 4 6 0.000005103 -0.000032982 0.000041323 5 1 0.000014081 0.000001616 0.000001206 6 1 -0.000001625 -0.000003288 0.000005574 7 6 0.000037641 0.000002595 0.000019067 8 1 -0.000005081 0.000004653 0.000017894 9 6 0.000034022 0.000003969 -0.000033258 10 1 -0.000008823 0.000012528 -0.000004579 11 6 0.000002808 -0.000014890 -0.000029920 12 1 -0.000013651 0.000013666 0.000004254 13 1 -0.000002981 0.000005253 -0.000005297 14 6 0.000003518 -0.000013157 0.000012936 15 1 -0.000008340 -0.000005005 -0.000005377 16 1 -0.000006894 -0.000001653 -0.000005524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043464 RMS 0.000016279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050361 RMS 0.000011419 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 8.45D-01 RLast= 8.64D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00258 0.00263 0.01328 0.01701 Eigenvalues --- 0.02660 0.02703 0.02898 0.03729 0.04173 Eigenvalues --- 0.04537 0.05231 0.05353 0.09026 0.09317 Eigenvalues --- 0.12508 0.12958 0.14157 0.15967 0.16000 Eigenvalues --- 0.16001 0.16025 0.16107 0.20122 0.21424 Eigenvalues --- 0.22000 0.22920 0.26887 0.28540 0.31423 Eigenvalues --- 0.36667 0.37146 0.37223 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37269 0.37282 0.37731 Eigenvalues --- 0.53969 0.622461000.000001000.000001000.00000 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=-6.49893736D-08. Quartic linear search produced a step of -0.13408. Iteration 1 RMS(Cart)= 0.00062390 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 0.00000 0.00000 0.00000 0.00001 2.05446 R2 2.04915 0.00000 0.00000 0.00001 0.00001 2.04916 R3 2.93503 0.00005 0.00004 0.00009 0.00013 2.93516 R4 2.85063 -0.00002 0.00003 -0.00014 -0.00011 2.85053 R5 2.05355 0.00001 -0.00001 0.00005 0.00004 2.05359 R6 2.04777 0.00000 -0.00001 0.00001 0.00000 2.04777 R7 2.85217 -0.00003 0.00003 -0.00014 -0.00012 2.85205 R8 2.03159 0.00001 -0.00001 0.00003 0.00002 2.03161 R9 2.48742 0.00003 0.00003 -0.00003 0.00000 2.48743 R10 2.03571 0.00000 -0.00001 0.00003 0.00002 2.03572 R11 2.48775 0.00002 0.00003 -0.00004 -0.00001 2.48774 R12 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R13 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R14 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87678 0.00000 0.00000 -0.00001 -0.00001 1.87677 A2 1.89617 0.00000 0.00003 -0.00006 -0.00003 1.89613 A3 1.91508 0.00000 -0.00001 -0.00001 -0.00002 1.91506 A4 1.90800 0.00001 0.00004 -0.00001 0.00002 1.90803 A5 1.91538 0.00000 -0.00009 0.00017 0.00008 1.91546 A6 1.95085 -0.00001 0.00002 -0.00007 -0.00005 1.95080 A7 1.89293 0.00000 0.00005 -0.00002 0.00003 1.89296 A8 1.90576 0.00000 0.00002 -0.00007 -0.00005 1.90571 A9 1.95245 0.00000 -0.00001 0.00002 0.00001 1.95246 A10 1.88279 0.00000 0.00001 -0.00004 -0.00003 1.88277 A11 1.90349 0.00000 0.00001 0.00006 0.00008 1.90357 A12 1.92485 -0.00001 -0.00009 0.00005 -0.00004 1.92481 A13 2.01677 -0.00002 0.00000 -0.00011 -0.00011 2.01666 A14 2.17343 0.00002 0.00000 0.00010 0.00010 2.17353 A15 2.09287 0.00000 0.00001 0.00001 0.00002 2.09289 A16 2.01241 -0.00002 0.00002 -0.00015 -0.00013 2.01228 A17 2.18208 0.00002 -0.00003 0.00016 0.00013 2.18221 A18 2.08869 0.00000 0.00001 -0.00001 0.00000 2.08868 A19 2.12861 0.00000 -0.00002 0.00006 0.00004 2.12865 A20 2.12537 0.00001 0.00000 0.00004 0.00004 2.12541 A21 2.02920 -0.00001 0.00002 -0.00011 -0.00008 2.02912 A22 2.12544 0.00000 -0.00001 0.00005 0.00004 2.12548 A23 2.12657 0.00000 -0.00001 0.00005 0.00003 2.12660 A24 2.03117 -0.00001 0.00003 -0.00010 -0.00007 2.03110 D1 -1.16631 0.00000 0.00014 0.00049 0.00063 -1.16568 D2 3.06941 0.00000 0.00009 0.00059 0.00067 3.07008 D3 0.93380 0.00001 0.00019 0.00057 0.00075 0.93455 D4 0.87703 0.00000 0.00018 0.00044 0.00062 0.87765 D5 -1.17043 0.00000 0.00013 0.00054 0.00066 -1.16977 D6 2.97714 0.00001 0.00023 0.00051 0.00074 2.97789 D7 3.00117 0.00000 0.00011 0.00059 0.00070 3.00187 D8 0.95370 0.00000 0.00006 0.00069 0.00075 0.95444 D9 -1.18191 0.00001 0.00016 0.00067 0.00083 -1.18108 D10 -1.08888 0.00000 0.00039 -0.00022 0.00017 -1.08870 D11 2.06922 0.00000 0.00024 -0.00036 -0.00012 2.06910 D12 3.13572 0.00000 0.00044 -0.00030 0.00014 3.13586 D13 0.01062 0.00000 0.00030 -0.00045 -0.00015 0.01047 D14 1.01585 0.00000 0.00044 -0.00035 0.00009 1.01594 D15 -2.10925 0.00000 0.00029 -0.00050 -0.00020 -2.10945 D16 -1.09015 0.00000 -0.00022 0.00029 0.00007 -1.09008 D17 2.04604 -0.00001 -0.00025 -0.00022 -0.00047 2.04557 D18 1.00378 0.00001 -0.00015 0.00032 0.00016 1.00395 D19 -2.14321 0.00000 -0.00018 -0.00019 -0.00037 -2.14358 D20 3.06837 0.00000 -0.00018 0.00034 0.00016 3.06852 D21 -0.07863 0.00000 -0.00021 -0.00017 -0.00038 -0.07901 D22 -0.01108 -0.00001 -0.00009 -0.00018 -0.00028 -0.01136 D23 3.13169 0.00000 0.00009 0.00016 0.00025 3.13194 D24 -3.13550 -0.00002 -0.00025 -0.00033 -0.00058 -3.13608 D25 0.00726 0.00000 -0.00006 0.00000 -0.00005 0.00721 D26 0.00580 0.00000 0.00007 -0.00001 0.00007 0.00586 D27 -3.13926 0.00001 0.00004 0.00040 0.00044 -3.13882 D28 -3.14142 -0.00001 0.00005 -0.00054 -0.00049 3.14128 D29 -0.00329 0.00000 0.00001 -0.00012 -0.00011 -0.00340 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001729 0.001800 YES RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-3.989710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5531 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5313 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6423 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7258 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3205 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7433 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7756 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4569 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1918 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.8673 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8762 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.0618 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.2855 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5521 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.5286 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.9126 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.3027 -DE/DX = 0.0 ! ! A17 A(4,9,14) 125.0237 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6729 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.9603 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.7749 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2648 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7788 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8433 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3776 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -66.8245 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 175.8642 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 53.5028 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 50.2504 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -67.0609 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 170.5778 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 171.9541 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 54.6428 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -67.7185 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -62.388 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 118.5573 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 179.6634 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 0.6087 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 58.2036 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -120.8511 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -62.4611 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 117.2292 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 57.5126 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -122.7971 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 175.8044 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -4.5053 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -0.6349 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.4324 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.651 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.4162 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 0.3321 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -179.8663 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 180.0099 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.1886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663343 0.664516 0.500827 2 1 0 -2.946906 1.088542 1.460894 3 1 0 -2.172953 1.445771 -0.069267 4 6 0 -1.662333 -0.497155 0.747346 5 1 0 -0.741594 -0.079249 1.145457 6 1 0 -1.429977 -0.973754 -0.197705 7 6 0 -3.895354 0.195478 -0.232449 8 1 0 -4.452685 -0.586830 0.250405 9 6 0 -2.206693 -1.510457 1.724528 10 1 0 -2.399198 -1.136448 2.716258 11 6 0 -4.295253 0.664579 -1.395480 12 1 0 -3.760249 1.442086 -1.909732 13 1 0 -5.175981 0.291571 -1.882863 14 6 0 -2.455351 -2.772484 1.444296 15 1 0 -2.275932 -3.181063 0.466885 16 1 0 -2.845217 -3.449845 2.180152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087168 0.000000 3 H 1.084365 1.751573 0.000000 4 C 1.553149 2.161878 2.168537 0.000000 5 H 2.159133 2.515281 2.418684 1.086692 0.000000 6 H 2.166349 3.050424 2.534287 1.083631 1.754450 7 C 1.508490 2.136475 2.134602 2.534980 3.452579 8 H 2.197800 2.557249 3.070966 2.835675 3.851098 9 C 2.537022 2.715182 3.458052 1.509302 2.128426 10 H 2.867295 2.612758 3.805022 2.197335 2.516493 11 C 2.501821 3.186950 2.621690 3.587979 4.431494 12 H 2.760183 3.485346 2.430398 3.901534 4.556415 13 H 3.483448 4.096906 3.693167 4.459351 5.382566 14 C 3.570205 3.892226 4.490467 2.508334 3.206211 15 H 3.865194 4.434838 4.658933 2.767404 3.526458 16 H 4.447604 4.596154 5.429446 3.488628 4.105696 6 7 8 9 10 6 H 0.000000 7 C 2.728809 0.000000 8 H 3.080143 1.075069 0.000000 9 C 2.141569 3.097023 2.840881 0.000000 10 H 3.075229 3.564742 3.255659 1.077250 0.000000 11 C 3.511212 1.316288 2.073583 4.339045 4.872895 12 H 3.767956 2.094173 3.043379 4.933446 5.468188 13 H 4.298064 2.091197 2.417763 5.007719 5.558927 14 C 2.642534 3.700525 3.192460 1.316463 2.073079 15 H 2.455511 3.809545 3.393400 2.092221 3.042257 16 H 3.713238 4.495755 3.808508 2.092016 2.416226 11 12 13 14 15 11 C 0.000000 12 H 1.074803 0.000000 13 H 1.073479 1.824473 0.000000 14 C 4.823170 5.542099 5.278281 0.000000 15 H 4.725994 5.406017 5.098116 1.074458 0.000000 16 H 5.640588 6.441694 5.994893 1.073451 1.825271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702770 0.957950 -0.262580 2 1 0 0.535856 1.325612 -1.271985 3 1 0 1.362654 1.659506 0.235638 4 6 0 -0.659524 0.916160 0.482190 5 1 0 -1.009858 1.936084 0.616064 6 1 0 -0.515227 0.482358 1.464662 7 6 0 1.352687 -0.402261 -0.317119 8 1 0 0.773039 -1.174531 -0.789750 9 6 0 -1.697134 0.135557 -0.287235 10 1 0 -1.955861 0.539843 -1.251642 11 6 0 2.538113 -0.683270 0.181292 12 1 0 3.142891 0.061741 0.665445 13 1 0 2.955159 -1.670850 0.125455 14 6 0 -2.276313 -0.969497 0.132865 15 1 0 -2.043941 -1.402080 1.088551 16 1 0 -3.008306 -1.485519 -0.458916 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0098718 1.9297699 1.6593965 ********************************************************************** 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 -- -11.17353 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15411 -1.09976 -1.04994 -0.97709 -0.86552 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52247 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36991 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30955 0.33291 0.35806 0.36383 0.37593 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43554 0.50526 0.52537 Alpha virt. eigenvalues -- 0.59830 0.60600 0.86677 0.87429 0.94278 Alpha virt. eigenvalues -- 0.95013 0.96969 1.01304 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08675 1.10368 1.11574 1.11996 1.14072 Alpha virt. eigenvalues -- 1.17223 1.19479 1.29577 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53749 1.59657 1.63873 1.66025 Alpha virt. eigenvalues -- 1.73926 1.77065 2.01327 2.08152 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462658 0.383750 0.393970 0.248800 -0.044849 -0.041347 2 H 0.383750 0.514256 -0.023286 -0.048725 -0.000456 0.003158 3 H 0.393970 -0.023286 0.491681 -0.037518 -0.002195 -0.000743 4 C 0.248800 -0.048725 -0.037518 5.455999 0.386852 0.388738 5 H -0.044849 -0.000456 -0.002195 0.386852 0.503832 -0.021918 6 H -0.041347 0.003158 -0.000743 0.388738 -0.021918 0.489398 7 C 0.265678 -0.048366 -0.050608 -0.090469 0.004086 -0.000317 8 H -0.039519 -0.000048 0.002172 -0.001725 0.000020 0.000339 9 C -0.091488 -0.001457 0.003526 0.270185 -0.048698 -0.048841 10 H 0.000037 0.001979 -0.000037 -0.040615 -0.000653 0.002207 11 C -0.080373 0.000664 0.001974 0.000540 -0.000026 0.000863 12 H -0.001841 0.000083 0.002397 0.000013 -0.000001 0.000046 13 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 14 C 0.000619 0.000181 -0.000048 -0.078912 0.001058 0.001850 15 H 0.000001 0.000006 0.000000 -0.001787 0.000055 0.002247 16 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 7 8 9 10 11 12 1 C 0.265678 -0.039519 -0.091488 0.000037 -0.080373 -0.001841 2 H -0.048366 -0.000048 -0.001457 0.001979 0.000664 0.000083 3 H -0.050608 0.002172 0.003526 -0.000037 0.001974 0.002397 4 C -0.090469 -0.001725 0.270185 -0.040615 0.000540 0.000013 5 H 0.004086 0.000020 -0.048698 -0.000653 -0.000026 -0.000001 6 H -0.000317 0.000339 -0.048841 0.002207 0.000863 0.000046 7 C 5.290714 0.394989 -0.000157 0.000154 0.544548 -0.054822 8 H 0.394989 0.441871 0.004258 0.000078 -0.038973 0.002189 9 C -0.000157 0.004258 5.288894 0.397758 0.000198 -0.000001 10 H 0.000154 0.000078 0.397758 0.460378 0.000000 0.000000 11 C 0.544548 -0.038973 0.000198 0.000000 5.195757 0.399802 12 H -0.054822 0.002189 -0.000001 0.000000 0.399802 0.472537 13 H -0.051779 -0.001941 0.000001 0.000000 0.396781 -0.021968 14 C 0.000110 0.001673 0.541958 -0.041056 0.000054 0.000000 15 H 0.000066 0.000050 -0.054383 0.002299 0.000004 0.000000 16 H 0.000002 0.000035 -0.051580 -0.002096 0.000000 0.000000 13 14 15 16 1 C 0.002671 0.000619 0.000001 -0.000071 2 H -0.000066 0.000181 0.000006 0.000000 3 H 0.000058 -0.000048 0.000000 0.000001 4 C -0.000070 -0.078912 -0.001787 0.002579 5 H 0.000001 0.001058 0.000055 -0.000063 6 H -0.000011 0.001850 0.002247 0.000054 7 C -0.051779 0.000110 0.000066 0.000002 8 H -0.001941 0.001673 0.000050 0.000035 9 C 0.000001 0.541958 -0.054383 -0.051580 10 H 0.000000 -0.041056 0.002299 -0.002096 11 C 0.396781 0.000054 0.000004 0.000000 12 H -0.021968 0.000000 0.000000 0.000000 13 H 0.467844 0.000000 0.000000 0.000000 14 C 0.000000 5.195673 0.399414 0.395995 15 H 0.000000 0.399414 0.464952 -0.021367 16 H 0.000000 0.395995 -0.021367 0.466345 Mulliken atomic charges: 1 1 C -0.458695 2 H 0.218326 3 H 0.218659 4 C -0.453886 5 H 0.222954 6 H 0.224275 7 C -0.203832 8 H 0.234532 9 C -0.210173 10 H 0.219567 11 C -0.421813 12 H 0.201568 13 H 0.208479 14 C -0.418568 15 H 0.208444 16 H 0.210165 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021711 2 H 0.000000 3 H 0.000000 4 C -0.006657 5 H 0.000000 6 H 0.000000 7 C 0.030700 8 H 0.000000 9 C 0.009394 10 H 0.000000 11 C -0.011767 12 H 0.000000 13 H 0.000000 14 C 0.000040 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.1045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.2970 Z= -0.0512 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0480 YY= -37.4384 ZZ= -39.2194 XY= 0.8897 XZ= 2.1015 YZ= -0.1641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1461 YY= 1.4635 ZZ= -0.3175 XY= 0.8897 XZ= 2.1015 YZ= -0.1641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7386 YYY= -0.4712 ZZZ= -0.0838 XYY= 0.1334 XXY= -4.9267 XXZ= 1.0529 XZZ= -4.0073 YZZ= 0.8160 YYZ= 0.1338 XYZ= 1.8114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9709 YYYY= -212.8325 ZZZZ= -90.0047 XXXY= 11.2308 XXXZ= 30.2964 YYYX= -2.8112 YYYZ= 1.4218 ZZZX= 2.5797 ZZZY= -2.9726 XXYY= -148.5492 XXZZ= -145.9020 YYZZ= -50.9488 XXYZ= 1.2954 YYXZ= -0.0226 ZZXY= 3.3523 N-N= 2.176619438208D+02 E-N=-9.735408336293D+02 KE= 2.312812150992D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Cope Rearrangement Tutorial Gauche Reactant||0,1|C ,-2.6633431099,0.6645161205,0.5008268995|H,-2.9469064897,1.0885418491, 1.4608937007|H,-2.1729533753,1.4457711502,-0.0692668939|C,-1.662333112 3,-0.4971553954,0.7473457674|H,-0.7415936936,-0.0792485494,1.145457211 |H,-1.4299766493,-0.9737540358,-0.1977046616|C,-3.8953539084,0.1954781 381,-0.2324494953|H,-4.4526850797,-0.5868299742,0.2504052558|C,-2.2066 930288,-1.5104567211,1.7245283075|H,-2.3991980719,-1.1364480825,2.7162 57681|C,-4.2952533715,0.6645785709,-1.3954795398|H,-3.7602493532,1.442 0860412,-1.9097316131|H,-5.175980899,0.2915711105,-1.882862762|C,-2.45 53509585,-2.7724841513,1.4442956654|H,-2.2759315789,-3.1810634181,0.46 68845553|H,-2.84521653,-3.4498449026,2.1801521819||Version=IA32W-G03Re vE.01|State=1-A|HF=-231.6926612|RMSD=1.430e-009|RMSF=1.628e-005|Therma l=0.|Dipole=0.0938956,0.0427384,0.0856473|PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 11:41:26 2011.