Entering Link 1 = C:\G03W\l1.exe PID= 1840. 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 22-Mar-2010 ****************************************** %chk=boat_opt_Q2_opt_1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=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; 1/5=1,18=20,27=202/3(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; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- boat_QS_opt_1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 9 B10 1 A9 4 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 7 B13 4 A12 1 D11 0 H 14 B14 7 A13 4 D12 0 H 14 B15 7 A14 4 D13 0 Variables: B1 1.08475 B2 1.0855 B3 1.55315 B4 1.0855 B5 1.08475 B6 1.50882 B7 1.07694 B8 1.50882 B9 1.07694 B10 1.31617 B11 1.07336 B12 1.07466 B13 1.31617 B14 1.07466 B15 1.07336 A1 107.73065 A2 112.3185 A3 111.18249 A4 112.3185 A5 100. A6 115.51201 A7 100. A8 115.51201 A9 124.80129 A10 121.86076 A11 121.82407 A12 124.80129 A13 121.82407 A14 121.86076 D1 -122.77433 D2 120.80647 D3 0. D4 -119.91668 D5 -64.26853 D6 0. D7 64.26853 D8 -114.65275 D9 179.08483 D10 -1.1688 D11 114.65275 D12 1.1688 D13 -179.08483 ---------------------- boat_opt_1_should)fail ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 4 B6 1 A5 3 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 7 A7 4 D6 0 H 9 B9 1 A8 7 D7 0 C 9 B10 1 A9 7 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 1 B13 3 A12 2 D11 0 H 14 B14 1 A13 2 D12 0 H 14 B15 1 A14 15 D13 0 Variables: B1 1.07466 B2 1.07336 B3 3.22594 B4 1.07336 B5 1.07466 B6 1.31617 B7 1.07694 B8 1.31617 B9 1.07694 B10 1.50882 B11 1.0855 B12 1.08475 B13 3.35946 B14 1.08475 B15 1.0855 A1 116.31471 A2 98.06028 A3 98.06028 A4 108.88507 A5 64.12472 A6 119.67804 A7 40.05848 A8 119.67804 A9 124.80129 A10 112.7254 A11 112.85653 A12 136.06449 A13 109.30467 A14 141.84016 D1 115.76796 D2 0. D3 -121.44238 D4 121.59005 D5 -83.01982 D6 180. D7 83.01982 D8 -95.85965 D9 -127.20599 D10 -4.87186 D11 143.09675 D12 29.1377 D13 -165.47622 Iteration 1 RMS(Cart)= 0.08489517 RMS(Int)= 0.21994187 Iteration 2 RMS(Cart)= 0.05234132 RMS(Int)= 0.15815392 Iteration 3 RMS(Cart)= 0.05586698 RMS(Int)= 0.10814036 Iteration 4 RMS(Cart)= 0.05794964 RMS(Int)= 0.06614519 Iteration 5 RMS(Cart)= 0.05009565 RMS(Int)= 0.03186174 Iteration 6 RMS(Cart)= 0.03656886 RMS(Int)= 0.01691441 Iteration 7 RMS(Cart)= 0.00063631 RMS(Int)= 0.01691048 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.01691048 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01691048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 2.3895 1.5531 3.2259 estimate D2E/DX2 ! ! R4 R(1,9) 1.4125 1.5088 1.3162 estimate D2E/DX2 ! ! R5 R(4,5) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R6 R(4,6) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R7 R(4,7) 1.4125 1.5088 1.3162 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.4125 1.3162 1.5088 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.4125 1.3162 1.5088 estimate D2E/DX2 ! ! R12 R(11,12) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R13 R(11,13) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R14 R(14,15) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R15 R(14,16) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R16 R(11,14) 2.3895 3.2259 1.5531 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.5923 107.7307 116.3147 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.121 112.3185 108.8851 estimate D2E/DX2 ! ! A3 A(2,1,9) 119.4309 112.8565 121.8241 estimate D2E/DX2 ! ! A4 A(3,1,4) 103.779 111.1825 98.0603 estimate D2E/DX2 ! ! A5 A(3,1,9) 120.4368 112.7254 121.8608 estimate D2E/DX2 ! ! A6 A(4,1,9) 82.1923 100.0 64.1247 estimate D2E/DX2 ! ! A7 A(1,4,5) 103.779 111.1825 98.0603 estimate D2E/DX2 ! ! A8 A(1,4,6) 110.121 112.3185 108.8851 estimate D2E/DX2 ! ! A9 A(1,4,7) 82.1923 100.0 64.1247 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.5923 107.7307 116.3147 estimate D2E/DX2 ! ! A11 A(5,4,7) 120.4368 112.7254 121.8608 estimate D2E/DX2 ! ! A12 A(6,4,7) 119.4309 112.8565 121.8241 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.6162 115.512 119.678 estimate D2E/DX2 ! ! A14 A(4,7,14) 124.7594 124.8013 124.8013 estimate D2E/DX2 ! ! A15 A(8,7,14) 117.6162 119.678 115.512 estimate D2E/DX2 ! ! A16 A(1,9,10) 117.6162 115.512 119.678 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.7594 124.8013 124.8013 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.6162 119.678 115.512 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.4368 121.8608 112.7254 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.4309 121.8241 112.8565 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.5923 116.3147 107.7307 estimate D2E/DX2 ! ! A22 A(7,14,15) 119.4309 121.8241 112.8565 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.4368 121.8608 112.7254 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.5923 116.3147 107.7307 estimate D2E/DX2 ! ! A25 A(9,11,14) 82.1923 64.1247 100.0 estimate D2E/DX2 ! ! A26 A(12,11,14) 103.779 98.0603 111.1825 estimate D2E/DX2 ! ! A27 A(13,11,14) 110.121 108.8851 112.3185 estimate D2E/DX2 ! ! A28 A(7,14,11) 82.1923 64.1247 100.0 estimate D2E/DX2 ! ! A29 A(11,14,15) 110.121 108.8851 112.3185 estimate D2E/DX2 ! ! A30 A(11,14,16) 103.779 98.0603 111.1825 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 121.9187 120.8065 121.4424 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -118.5531 -119.9167 -116.9676 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -121.9187 -120.8065 -121.4424 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 119.5282 119.2768 121.59 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -119.5282 -119.2768 -121.59 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 118.5531 119.9167 116.9676 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -177.5181 -176.2069 -179.9517 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 3.5498 4.8719 1.1688 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -27.6959 -53.8727 -0.2054 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 153.3721 127.206 -179.0848 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 73.7397 64.2685 83.0198 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -105.1924 -114.6527 -95.8596 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -73.7397 -64.2685 -83.0198 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 105.1924 114.6527 95.8596 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 27.6959 53.8727 0.2054 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -153.3721 -127.206 179.0848 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 177.5181 176.2069 179.9517 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -3.5498 -4.8719 -1.1688 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 3.5498 1.1688 4.8719 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 153.3721 -179.0848 127.206 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -177.5181 -179.9517 -176.2069 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -27.6959 -0.2054 -53.8727 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -153.3721 179.0848 -127.206 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -3.5498 -1.1688 -4.8719 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 27.6959 0.2054 53.8727 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 177.5181 179.9517 176.2069 estimate D2E/DX2 ! ! D30 D(4,7,14,11) -105.1924 -95.8596 -114.6527 estimate D2E/DX2 ! ! D31 D(8,7,14,11) 73.7397 83.0198 64.2685 estimate D2E/DX2 ! ! D32 D(1,9,11,14) 105.1924 95.8596 114.6527 estimate D2E/DX2 ! ! D33 D(10,9,11,14) -73.7397 -83.0198 -64.2685 estimate D2E/DX2 ! ! D34 D(9,11,14,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(9,11,14,15) -118.5531 -116.9676 -119.9167 estimate D2E/DX2 ! ! D36 D(9,11,14,16) 119.5282 121.59 119.2768 estimate D2E/DX2 ! ! D37 D(12,11,14,7) -119.5282 -121.59 -119.2768 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 121.9187 121.4424 120.8065 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(13,11,14,7) 118.5531 116.9676 119.9167 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -121.9187 -121.4424 -120.8065 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244858 -0.323745 0.115240 2 1 0 0.214781 -0.293889 1.194109 3 1 0 1.238263 -0.213752 -0.292458 4 6 0 -0.951774 1.534893 -0.792201 5 1 0 -0.215866 2.044836 -1.395165 6 1 0 -1.353852 2.142548 0.004571 7 6 0 -1.744324 0.506427 -1.348311 8 1 0 -1.329987 -0.054875 -2.168715 9 6 0 -0.739876 -1.053706 -0.586610 10 1 0 -0.658589 -1.097707 -1.659575 11 6 0 -1.835371 -1.712187 0.014581 12 1 0 -2.288399 -2.567610 -0.463107 13 1 0 -1.923541 -1.721105 1.090640 14 6 0 -3.032004 0.146451 -0.892859 15 1 0 -3.492174 0.715332 -0.098899 16 1 0 -3.742527 -0.309022 -1.565814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079701 0.000000 3 H 1.079430 1.806605 0.000000 4 C 2.389543 2.941211 2.846711 0.000000 5 H 2.846711 3.515599 2.903734 1.079430 0.000000 6 H 2.941211 3.132385 3.515599 1.079701 1.806605 7 C 2.605382 3.307945 3.244889 1.412493 2.169120 8 H 2.787271 3.708372 3.184571 2.136633 2.499686 9 C 1.412493 2.158622 2.169120 2.605382 3.244889 10 H 2.136633 3.090697 2.499686 2.787271 3.184571 11 C 2.503049 2.757893 3.433192 3.460516 4.327286 12 H 3.433192 3.765910 4.243478 4.327286 5.141866 13 H 2.757893 2.572950 3.765910 3.884707 4.824696 14 C 3.460516 3.884707 4.327286 2.503049 3.433192 15 H 3.884707 4.053629 4.824696 2.757893 3.765910 16 H 4.327286 4.824696 5.141866 3.433192 4.243478 6 7 8 9 10 6 H 0.000000 7 C 2.158622 0.000000 8 H 3.090697 1.076939 0.000000 9 C 3.307945 2.005771 1.961875 0.000000 10 H 3.708372 1.961875 1.340709 1.076939 0.000000 11 C 3.884707 2.605382 2.787271 1.412493 2.136633 12 H 4.824696 3.244889 3.184571 2.169120 2.499686 13 H 4.053629 3.307945 3.708372 2.158622 3.090697 14 C 2.757893 1.412493 2.136633 2.605382 2.787271 15 H 2.572950 2.158622 3.090697 3.307945 3.708372 16 H 3.765910 2.169120 2.499686 3.244889 3.184571 11 12 13 14 15 11 C 0.000000 12 H 1.079430 0.000000 13 H 1.079701 1.806605 0.000000 14 C 2.389543 2.846711 2.941211 0.000000 15 H 2.941211 3.515599 3.132385 1.079701 0.000000 16 H 2.846711 2.903734 3.515599 1.079430 1.806605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251525 -1.194772 -0.197821 2 1 0 -1.286475 -1.566192 -1.211024 3 1 0 -2.121739 -1.451867 0.386813 4 6 0 -1.251525 1.194772 -0.197821 5 1 0 -2.121739 1.451867 0.386813 6 1 0 -1.286475 1.566192 -1.211024 7 6 0 0.000000 1.002886 0.428280 8 1 0 0.000000 0.670354 1.452595 9 6 0 0.000000 -1.002886 0.428280 10 1 0 0.000000 -0.670354 1.452595 11 6 0 1.251525 -1.194772 -0.197821 12 1 0 2.121739 -1.451867 0.386813 13 1 0 1.286475 -1.566192 -1.211024 14 6 0 1.251525 1.194772 -0.197821 15 1 0 1.286475 1.566192 -1.211024 16 1 0 2.121739 1.451867 0.386813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3176269 3.9177590 2.3843950 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.5787502581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. 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= 4895732. SCF Done: E(RHF) = -231.442856020 A.U. after 11 cycles Convg = 0.3766D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17338 -11.17232 -11.17150 -11.17107 -11.17058 Alpha occ. eigenvalues -- -11.17031 -1.10980 -1.01759 -0.92857 -0.87979 Alpha occ. eigenvalues -- -0.81921 -0.71516 -0.66628 -0.61345 -0.60486 Alpha occ. eigenvalues -- -0.56937 -0.53893 -0.53809 -0.51158 -0.49307 Alpha occ. eigenvalues -- -0.45417 -0.27061 -0.24896 Alpha virt. eigenvalues -- 0.10724 0.11355 0.24323 0.29530 0.31163 Alpha virt. eigenvalues -- 0.31969 0.34948 0.35067 0.36367 0.36569 Alpha virt. eigenvalues -- 0.37147 0.39876 0.48496 0.50254 0.54407 Alpha virt. eigenvalues -- 0.57975 0.62467 0.82476 0.85912 0.95257 Alpha virt. eigenvalues -- 0.96757 0.98256 1.02412 1.02926 1.03741 Alpha virt. eigenvalues -- 1.04906 1.06994 1.10985 1.16310 1.23464 Alpha virt. eigenvalues -- 1.25112 1.25123 1.26116 1.31592 1.32220 Alpha virt. eigenvalues -- 1.36003 1.36210 1.36925 1.37622 1.38156 Alpha virt. eigenvalues -- 1.45308 1.45427 1.60304 1.62368 1.77647 Alpha virt. eigenvalues -- 1.78652 1.79157 2.06656 2.13631 2.38502 Alpha virt. eigenvalues -- 3.02240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268600 0.395350 0.391525 0.032106 -0.001851 -0.001023 2 H 0.395350 0.470228 -0.025686 -0.001023 0.000005 -0.000146 3 H 0.391525 -0.025686 0.468102 -0.001851 -0.000129 0.000005 4 C 0.032106 -0.001023 -0.001851 5.268600 0.391525 0.395350 5 H -0.001851 0.000005 -0.000129 0.391525 0.468102 -0.025686 6 H -0.001023 -0.000146 0.000005 0.395350 -0.025686 0.470228 7 C -0.061353 0.001203 0.000563 0.469772 -0.048772 -0.052637 8 H 0.001595 -0.000068 0.000112 -0.044264 -0.001324 0.002058 9 C 0.469772 -0.052637 -0.048772 -0.061353 0.000563 0.001203 10 H -0.044264 0.002058 -0.001324 0.001595 0.000112 -0.000068 11 C -0.075136 0.000208 0.002049 -0.004835 -0.000019 0.000146 12 H 0.002049 0.000011 -0.000051 -0.000019 -0.000001 0.000001 13 H 0.000208 0.001569 0.000011 0.000146 0.000001 -0.000015 14 C -0.004835 0.000146 -0.000019 -0.075136 0.002049 0.000208 15 H 0.000146 -0.000015 0.000001 0.000208 0.000011 0.001569 16 H -0.000019 0.000001 -0.000001 0.002049 -0.000051 0.000011 7 8 9 10 11 12 1 C -0.061353 0.001595 0.469772 -0.044264 -0.075136 0.002049 2 H 0.001203 -0.000068 -0.052637 0.002058 0.000208 0.000011 3 H 0.000563 0.000112 -0.048772 -0.001324 0.002049 -0.000051 4 C 0.469772 -0.044264 -0.061353 0.001595 -0.004835 -0.000019 5 H -0.048772 -0.001324 0.000563 0.000112 -0.000019 -0.000001 6 H -0.052637 0.002058 0.001203 -0.000068 0.000146 0.000001 7 C 5.846276 0.419938 -0.501613 -0.038658 -0.061353 0.000563 8 H 0.419938 0.482078 -0.038658 -0.020291 0.001595 0.000112 9 C -0.501613 -0.038658 5.846276 0.419938 0.469772 -0.048772 10 H -0.038658 -0.020291 0.419938 0.482078 -0.044264 -0.001324 11 C -0.061353 0.001595 0.469772 -0.044264 5.268600 0.391525 12 H 0.000563 0.000112 -0.048772 -0.001324 0.391525 0.468102 13 H 0.001203 -0.000068 -0.052637 0.002058 0.395350 -0.025686 14 C 0.469772 -0.044264 -0.061353 0.001595 0.032106 -0.001851 15 H -0.052637 0.002058 0.001203 -0.000068 -0.001023 0.000005 16 H -0.048772 -0.001324 0.000563 0.000112 -0.001851 -0.000129 13 14 15 16 1 C 0.000208 -0.004835 0.000146 -0.000019 2 H 0.001569 0.000146 -0.000015 0.000001 3 H 0.000011 -0.000019 0.000001 -0.000001 4 C 0.000146 -0.075136 0.000208 0.002049 5 H 0.000001 0.002049 0.000011 -0.000051 6 H -0.000015 0.000208 0.001569 0.000011 7 C 0.001203 0.469772 -0.052637 -0.048772 8 H -0.000068 -0.044264 0.002058 -0.001324 9 C -0.052637 -0.061353 0.001203 0.000563 10 H 0.002058 0.001595 -0.000068 0.000112 11 C 0.395350 0.032106 -0.001023 -0.001851 12 H -0.025686 -0.001851 0.000005 -0.000129 13 H 0.470228 -0.001023 -0.000146 0.000005 14 C -0.001023 5.268600 0.395350 0.391525 15 H -0.000146 0.395350 0.470228 -0.025686 16 H 0.000005 0.391525 -0.025686 0.468102 Mulliken atomic charges: 1 1 C -0.372870 2 H 0.208796 3 H 0.215465 4 C -0.372870 5 H 0.215465 6 H 0.208796 7 C -0.343496 8 H 0.240713 9 C -0.343496 10 H 0.240713 11 C -0.372870 12 H 0.215465 13 H 0.208796 14 C -0.372870 15 H 0.208796 16 H 0.215465 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051392 2 H 0.000000 3 H 0.000000 4 C 0.051392 5 H 0.000000 6 H 0.000000 7 C -0.102783 8 H 0.000000 9 C -0.102783 10 H 0.000000 11 C 0.051392 12 H 0.000000 13 H 0.000000 14 C 0.051392 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.0718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3224 Tot= 0.3224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8538 YY= -43.1604 ZZ= -36.6172 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0233 YY= -4.2833 ZZ= 2.2600 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1942 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9565 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6355 YYYY= -413.2417 ZZZZ= -91.1037 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5279 XXZZ= -71.5584 YYZZ= -74.7558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285787502581D+02 E-N=-9.951116216766D+02 KE= 2.310856762849D+02 Symmetry A1 KE= 7.417106157217D+01 Symmetry A2 KE= 3.956698979261D+01 Symmetry B1 KE= 4.085598044507D+01 Symmetry B2 KE= 7.649164447501D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026792355 -0.033789100 -0.013113778 2 1 -0.005969782 0.003460539 -0.004262298 3 1 -0.009327347 0.010692603 -0.007537353 4 6 -0.034689470 -0.021523111 -0.019102385 5 1 0.006547568 -0.013964698 0.004501047 6 1 0.001341441 -0.007895429 0.001282011 7 6 -0.088656946 0.135339547 -0.034615340 8 1 -0.028569989 0.043745729 -0.012977326 9 6 0.074409593 -0.117939330 0.089042663 10 1 0.024774810 -0.039110698 0.027475555 11 6 0.042248142 0.012291744 -0.009773036 12 1 -0.005797470 0.013048607 -0.007366549 13 1 -0.000628946 0.007025262 -0.004003865 14 6 0.034351028 0.024557733 -0.015761643 15 1 0.006682278 -0.004330706 0.001540444 16 1 0.010077445 -0.011608693 0.004671851 ------------------------------------------------------------------- Cartesian Forces: Max 0.135339547 RMS 0.038179548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092772130 RMS 0.031516532 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05609 0.01824 0.01924 0.01924 0.03319 Eigenvalues --- 0.03364 0.03886 0.04295 0.05202 0.05208 Eigenvalues --- 0.05217 0.05345 0.00752 0.06105 0.07398 Eigenvalues --- 0.07698 0.07752 0.08067 0.08208 0.08695 Eigenvalues --- 0.08728 0.10221 0.10329 0.12361 0.15989 Eigenvalues --- 0.15997 0.17490 0.21968 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.38860 0.41382 Eigenvalues --- 0.42744 0.436111000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00345 -0.00415 0.57361 -0.06609 -0.00415 R6 R7 R8 R9 R10 1 -0.00345 -0.06609 0.00000 0.06609 0.00000 R11 R12 R13 R14 R15 1 0.06609 0.00415 0.00345 0.00345 0.00415 R16 A1 A2 A3 A4 1 -0.57361 0.02607 -0.00818 0.02759 -0.04189 A5 A6 A7 A8 A9 1 0.02831 -0.11185 -0.04189 -0.00818 -0.11185 A10 A11 A12 A13 A14 1 0.02607 0.02831 0.02759 0.01311 0.00000 A15 A16 A17 A18 A19 1 -0.01311 0.01311 0.00000 -0.01311 -0.02831 A20 A21 A22 A23 A24 1 -0.02759 -0.02607 -0.02759 -0.02831 -0.02607 A25 A26 A27 A28 A29 1 0.11185 0.04189 0.00818 0.11185 0.00818 A30 D1 D2 D3 D4 1 0.04189 0.00215 0.00000 0.00925 0.00000 D5 D6 D7 D8 D9 1 -0.00215 0.00709 -0.00709 -0.00925 0.00000 D10 D11 D12 D13 D14 1 -0.01319 -0.01307 0.16948 0.16961 0.05635 D15 D16 D17 D18 D19 1 0.05648 -0.05635 -0.05648 -0.16948 -0.16961 D20 D21 D22 D23 D24 1 0.01319 0.01307 0.01307 -0.16961 0.01319 D25 D26 D27 D28 D29 1 -0.16948 0.16961 -0.01307 0.16948 -0.01319 D30 D31 D32 D33 D34 1 -0.05648 -0.05635 0.05648 0.05635 0.00000 D35 D36 D37 D38 D39 1 -0.00925 -0.00709 0.00709 -0.00215 0.00000 D40 D41 D42 1 0.00925 0.00000 0.00215 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 -0.00345 0.00000 0.05609 2 R2 -0.00415 -0.00415 0.00000 0.01824 3 R3 0.57361 0.57361 0.02511 0.01924 4 R4 -0.06609 -0.06609 0.00000 0.01924 5 R5 -0.00415 -0.00415 0.00000 0.03319 6 R6 -0.00345 -0.00345 0.06444 0.03364 7 R7 -0.06609 -0.06609 0.00000 0.03886 8 R8 0.00000 0.00000 0.06560 0.04295 9 R9 0.06609 0.06609 0.00000 0.05202 10 R10 0.00000 0.00000 -0.01078 0.05208 11 R11 0.06609 0.06609 0.00000 0.05217 12 R12 0.00415 0.00415 0.00000 0.05345 13 R13 0.00345 0.00345 0.00000 0.00752 14 R14 0.00345 0.00345 0.00000 0.06105 15 R15 0.00415 0.00415 0.00000 0.07398 16 R16 -0.57361 -0.57361 0.00275 0.07698 17 A1 0.02607 0.02607 0.00000 0.07752 18 A2 -0.00818 -0.00818 0.00000 0.08067 19 A3 0.02759 0.02759 -0.00546 0.08208 20 A4 -0.04189 -0.04189 0.00000 0.08695 21 A5 0.02831 0.02831 0.00000 0.08728 22 A6 -0.11185 -0.11185 0.00000 0.10221 23 A7 -0.04189 -0.04189 -0.07545 0.10329 24 A8 -0.00818 -0.00818 0.00000 0.12361 25 A9 -0.11185 -0.11185 0.00000 0.15989 26 A10 0.02607 0.02607 0.00000 0.15997 27 A11 0.02831 0.02831 0.00000 0.17490 28 A12 0.02759 0.02759 0.04939 0.21968 29 A13 0.01311 0.01311 0.00000 0.36029 30 A14 0.00000 0.00000 -0.00198 0.36030 31 A15 -0.01311 -0.01311 -0.00223 0.36030 32 A16 0.01311 0.01311 -0.00267 0.36030 33 A17 0.00000 0.00000 0.00000 0.36061 34 A18 -0.01311 -0.01311 -0.00069 0.36063 35 A19 -0.02831 -0.02831 -0.00149 0.36063 36 A20 -0.02759 -0.02759 -0.00435 0.36063 37 A21 -0.02607 -0.02607 -0.00639 0.36367 38 A22 -0.02759 -0.02759 -0.01565 0.36367 39 A23 -0.02831 -0.02831 0.00000 0.38860 40 A24 -0.02607 -0.02607 0.00000 0.41382 41 A25 0.11185 0.11185 0.00000 0.42744 42 A26 0.04189 0.04189 -0.06447 0.43611 43 A27 0.00818 0.00818 0.000001000.00000 44 A28 0.11185 0.11185 0.000001000.00000 45 A29 0.00818 0.00818 0.000001000.00000 46 A30 0.04189 0.04189 0.000001000.00000 47 D1 0.00215 0.00215 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00925 0.00925 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00215 -0.00215 0.000001000.00000 52 D6 0.00709 0.00709 0.000001000.00000 53 D7 -0.00709 -0.00709 0.000001000.00000 54 D8 -0.00925 -0.00925 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01319 -0.01319 0.000001000.00000 57 D11 -0.01307 -0.01307 0.000001000.00000 58 D12 0.16948 0.16948 0.000001000.00000 59 D13 0.16961 0.16961 0.000001000.00000 60 D14 0.05635 0.05635 0.000001000.00000 61 D15 0.05648 0.05648 0.000001000.00000 62 D16 -0.05635 -0.05635 0.000001000.00000 63 D17 -0.05648 -0.05648 0.000001000.00000 64 D18 -0.16948 -0.16948 0.000001000.00000 65 D19 -0.16961 -0.16961 0.000001000.00000 66 D20 0.01319 0.01319 0.000001000.00000 67 D21 0.01307 0.01307 0.000001000.00000 68 D22 0.01307 0.01307 0.000001000.00000 69 D23 -0.16961 -0.16961 0.000001000.00000 70 D24 0.01319 0.01319 0.000001000.00000 71 D25 -0.16948 -0.16948 0.000001000.00000 72 D26 0.16961 0.16961 0.000001000.00000 73 D27 -0.01307 -0.01307 0.000001000.00000 74 D28 0.16948 0.16948 0.000001000.00000 75 D29 -0.01319 -0.01319 0.000001000.00000 76 D30 -0.05648 -0.05648 0.000001000.00000 77 D31 -0.05635 -0.05635 0.000001000.00000 78 D32 0.05648 0.05648 0.000001000.00000 79 D33 0.05635 0.05635 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00925 -0.00925 0.000001000.00000 82 D36 -0.00709 -0.00709 0.000001000.00000 83 D37 0.00709 0.00709 0.000001000.00000 84 D38 -0.00215 -0.00215 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00925 0.00925 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00215 0.00215 0.000001000.00000 RFO step: Lambda0=5.608683945D-02 Lambda=-1.07018438D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05229822 RMS(Int)= 0.00114471 Iteration 2 RMS(Cart)= 0.00152826 RMS(Int)= 0.00023684 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00023684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04034 -0.00400 0.00000 -0.00166 -0.00166 2.03868 R2 2.03983 -0.00465 0.00000 -0.00192 -0.00192 2.03790 R3 4.51558 0.09277 0.00000 0.12134 0.12134 4.63693 R4 2.66923 -0.06447 0.00000 -0.02306 -0.02279 2.64644 R5 2.03983 -0.00465 0.00000 -0.00192 -0.00192 2.03790 R6 2.04034 -0.00400 0.00000 -0.00166 -0.00166 2.03868 R7 2.66923 -0.06447 0.00000 -0.02306 -0.02279 2.64644 R8 2.03512 -0.02391 0.00000 -0.00972 -0.00972 2.02539 R9 2.66923 -0.06447 0.00000 -0.02240 -0.02279 2.64644 R10 2.03512 -0.02391 0.00000 -0.00972 -0.00972 2.02539 R11 2.66923 -0.06447 0.00000 -0.02240 -0.02279 2.64644 R12 2.03983 -0.00465 0.00000 -0.00188 -0.00192 2.03790 R13 2.04034 -0.00400 0.00000 -0.00162 -0.00166 2.03868 R14 2.04034 -0.00400 0.00000 -0.00162 -0.00166 2.03868 R15 2.03983 -0.00465 0.00000 -0.00188 -0.00192 2.03790 R16 4.51558 0.09277 0.00000 0.11556 0.12134 4.63693 A1 1.98256 0.01069 0.00000 0.00646 0.00630 1.98886 A2 1.92197 -0.04780 0.00000 -0.04073 -0.04068 1.88129 A3 2.08446 -0.00779 0.00000 -0.00619 -0.00568 2.07878 A4 1.81128 0.01085 0.00000 0.00789 0.00810 1.81939 A5 2.10202 -0.00502 0.00000 -0.00379 -0.00410 2.09792 A6 1.43453 0.03926 0.00000 0.03881 0.03842 1.47294 A7 1.81128 0.01085 0.00000 0.00789 0.00810 1.81939 A8 1.92197 -0.04780 0.00000 -0.04073 -0.04068 1.88129 A9 1.43453 0.03926 0.00000 0.03881 0.03842 1.47294 A10 1.98256 0.01069 0.00000 0.00646 0.00630 1.98886 A11 2.10202 -0.00502 0.00000 -0.00379 -0.00410 2.09792 A12 2.08446 -0.00779 0.00000 -0.00619 -0.00568 2.07878 A13 2.05279 -0.02292 0.00000 -0.01104 -0.01119 2.04160 A14 2.17746 0.04544 0.00000 0.02174 0.02157 2.19903 A15 2.05279 -0.02292 0.00000 -0.01117 -0.01119 2.04160 A16 2.05279 -0.02292 0.00000 -0.01104 -0.01119 2.04160 A17 2.17746 0.04544 0.00000 0.02174 0.02157 2.19903 A18 2.05279 -0.02292 0.00000 -0.01117 -0.01119 2.04160 A19 2.10202 -0.00502 0.00000 -0.00408 -0.00410 2.09792 A20 2.08446 -0.00779 0.00000 -0.00647 -0.00568 2.07878 A21 1.98256 0.01069 0.00000 0.00620 0.00630 1.98886 A22 2.08446 -0.00779 0.00000 -0.00647 -0.00568 2.07878 A23 2.10202 -0.00502 0.00000 -0.00408 -0.00410 2.09792 A24 1.98256 0.01069 0.00000 0.00620 0.00630 1.98886 A25 1.43453 0.03926 0.00000 0.03994 0.03842 1.47294 A26 1.81128 0.01085 0.00000 0.00832 0.00810 1.81939 A27 1.92197 -0.04780 0.00000 -0.04064 -0.04068 1.88129 A28 1.43453 0.03926 0.00000 0.03994 0.03842 1.47294 A29 1.92197 -0.04780 0.00000 -0.04064 -0.04068 1.88129 A30 1.81128 0.01085 0.00000 0.00832 0.00810 1.81939 D1 2.12788 -0.00572 0.00000 -0.00880 -0.00865 2.11923 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.06914 -0.00307 0.00000 -0.00493 -0.00436 -2.07350 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.12788 0.00572 0.00000 0.00880 0.00865 -2.11923 D6 2.08616 0.00265 0.00000 0.00387 0.00429 2.09045 D7 -2.08616 -0.00265 0.00000 -0.00387 -0.00429 -2.09045 D8 2.06914 0.00307 0.00000 0.00493 0.00436 2.07350 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.09828 0.00378 0.00000 0.01570 0.01561 -3.08267 D11 0.06196 0.03046 0.00000 0.04677 0.04544 0.10739 D12 -0.48338 0.00238 0.00000 0.01004 0.01010 -0.47328 D13 2.67685 0.02905 0.00000 0.04112 0.03993 2.71678 D14 1.28700 0.03751 0.00000 0.04147 0.04147 1.32847 D15 -1.83595 0.06418 0.00000 0.07254 0.07130 -1.76465 D16 -1.28700 -0.03751 0.00000 -0.04147 -0.04147 -1.32847 D17 1.83595 -0.06418 0.00000 -0.07254 -0.07130 1.76465 D18 0.48338 -0.00238 0.00000 -0.01004 -0.01010 0.47328 D19 -2.67685 -0.02905 0.00000 -0.04112 -0.03993 -2.71678 D20 3.09828 -0.00378 0.00000 -0.01570 -0.01561 3.08267 D21 -0.06196 -0.03046 0.00000 -0.04677 -0.04544 -0.10739 D22 0.06196 0.03046 0.00000 0.04690 0.04544 0.10739 D23 2.67685 0.02905 0.00000 0.03941 0.03993 2.71678 D24 -3.09828 0.00378 0.00000 0.01583 0.01561 -3.08267 D25 -0.48338 0.00238 0.00000 0.00834 0.01010 -0.47328 D26 -2.67685 -0.02905 0.00000 -0.03941 -0.03993 -2.71678 D27 -0.06196 -0.03046 0.00000 -0.04690 -0.04544 -0.10739 D28 0.48338 -0.00238 0.00000 -0.00834 -0.01010 0.47328 D29 3.09828 -0.00378 0.00000 -0.01583 -0.01561 3.08267 D30 -1.83595 0.06418 0.00000 0.07197 0.07130 -1.76465 D31 1.28700 0.03751 0.00000 0.04090 0.04147 1.32847 D32 1.83595 -0.06418 0.00000 -0.07197 -0.07130 1.76465 D33 -1.28700 -0.03751 0.00000 -0.04090 -0.04147 -1.32847 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.06914 -0.00307 0.00000 -0.00502 -0.00436 -2.07350 D36 2.08616 0.00265 0.00000 0.00380 0.00429 2.09045 D37 -2.08616 -0.00265 0.00000 -0.00380 -0.00429 -2.09045 D38 2.12788 -0.00572 0.00000 -0.00882 -0.00865 2.11923 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06914 0.00307 0.00000 0.00502 0.00436 2.07350 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.12788 0.00572 0.00000 0.00882 0.00865 -2.11923 Item Value Threshold Converged? Maximum Force 0.092772 0.000450 NO RMS Force 0.031517 0.000300 NO Maximum Displacement 0.217610 0.001800 NO RMS Displacement 0.052744 0.001200 NO Predicted change in Energy=-7.891390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258815 -0.352018 0.123470 2 1 0 0.210517 -0.281808 1.198924 3 1 0 1.254380 -0.248085 -0.277804 4 6 0 -0.969973 1.556566 -0.808356 5 1 0 -0.240152 2.073259 -1.411150 6 1 0 -1.348396 2.139534 0.016755 7 6 0 -1.788229 0.574538 -1.380457 8 1 0 -1.399632 0.054134 -2.233048 9 6 0 -0.696473 -1.121204 -0.552547 10 1 0 -0.583912 -1.212862 -1.614464 11 6 0 -1.815176 -1.736297 0.023113 12 1 0 -2.263870 -2.596329 -0.448045 13 1 0 -1.933376 -1.712743 1.095185 14 6 0 -3.043965 0.172287 -0.908713 15 1 0 -3.492290 0.708600 -0.086984 16 1 0 -3.758403 -0.274985 -1.581392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078826 0.000000 3 H 1.078412 1.808732 0.000000 4 C 2.453755 2.966876 2.913074 0.000000 5 H 2.913074 3.544282 2.984416 1.078412 0.000000 6 H 2.966876 3.112978 3.544282 1.078826 1.808732 7 C 2.703829 3.373651 3.339165 1.400436 2.154913 8 H 2.910083 3.805768 3.310302 2.114629 2.469165 9 C 1.400436 2.143564 2.154913 2.703829 3.339165 10 H 2.114629 3.068083 2.469165 2.910083 3.310302 11 C 2.495544 2.757082 3.424544 3.499808 4.364691 12 H 3.424544 3.767242 4.233358 4.364691 5.179581 13 H 2.757082 2.579654 3.767242 3.903843 4.845878 14 C 3.499808 3.903843 4.364691 2.495544 3.424544 15 H 3.903843 4.042925 4.845878 2.757082 3.767242 16 H 4.364691 4.845878 5.179581 3.424544 4.233358 6 7 8 9 10 6 H 0.000000 7 C 2.143564 0.000000 8 H 3.068083 1.071793 0.000000 9 C 3.373651 2.180116 2.167934 0.000000 10 H 3.805768 2.167934 1.628902 1.071793 0.000000 11 C 3.903843 2.703829 2.910083 1.400436 2.114629 12 H 4.845878 3.339165 3.310302 2.154913 2.469165 13 H 4.042925 3.373651 3.805768 2.143564 3.068083 14 C 2.757082 1.400436 2.114629 2.703829 2.910083 15 H 2.579654 2.143564 3.068083 3.373651 3.805768 16 H 3.767242 2.154913 2.469165 3.339165 3.310302 11 12 13 14 15 11 C 0.000000 12 H 1.078412 0.000000 13 H 1.078826 1.808732 0.000000 14 C 2.453755 2.913074 2.966876 0.000000 15 H 2.966876 3.544282 3.112978 1.078826 0.000000 16 H 2.913074 2.984416 3.544282 1.078412 1.808732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247772 1.226878 0.195287 2 1 0 -1.289827 1.556489 1.221665 3 1 0 -2.116679 1.492208 -0.385723 4 6 0 -1.247772 -1.226878 0.195287 5 1 0 -2.116679 -1.492208 -0.385723 6 1 0 -1.289827 -1.556489 1.221665 7 6 0 0.000000 -1.090058 -0.425653 8 1 0 0.000000 -0.814451 -1.461404 9 6 0 0.000000 1.090058 -0.425653 10 1 0 0.000000 0.814451 -1.461404 11 6 0 1.247772 1.226878 0.195287 12 1 0 2.116679 1.492208 -0.385723 13 1 0 1.289827 1.556489 1.221665 14 6 0 1.247772 -1.226878 0.195287 15 1 0 1.289827 -1.556489 1.221665 16 1 0 2.116679 -1.492208 -0.385723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3343313 3.6635919 2.2935342 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 225.9481830110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.504228008 A.U. after 12 cycles Convg = 0.2714D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024374048 -0.022977966 -0.009254234 2 1 -0.004336982 0.004020811 -0.003432572 3 1 -0.008349976 0.010514755 -0.006979361 4 6 -0.026529815 -0.019629576 -0.010889014 5 1 0.006683950 -0.012836301 0.004421294 6 1 0.002276183 -0.006250916 0.001582379 7 6 -0.056800102 0.086389625 -0.017780340 8 1 -0.012074915 0.018708963 -0.008521055 9 6 0.045751593 -0.072896139 0.059987533 10 1 0.011797227 -0.018369824 0.009581871 11 6 0.031100019 0.014048010 -0.006569947 12 1 -0.006043543 0.012054175 -0.006867757 13 1 -0.001823695 0.005698295 -0.003310959 14 6 0.028944252 0.017396400 -0.008204727 15 1 0.004789469 -0.004573432 0.001703992 16 1 0.008990382 -0.011296880 0.004532898 ------------------------------------------------------------------- Cartesian Forces: Max 0.086389625 RMS 0.024614482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043675621 RMS 0.017620847 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.05621 0.01834 0.01927 0.02070 0.03286 Eigenvalues --- 0.03604 0.04184 0.05385 0.05432 0.05461 Eigenvalues --- 0.05556 0.00705 0.06126 0.07328 0.07334 Eigenvalues --- 0.07855 0.07876 0.07918 0.08389 0.08407 Eigenvalues --- 0.08521 0.10252 0.12231 0.15974 0.15982 Eigenvalues --- 0.17333 0.17650 0.34160 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36061 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.39117 0.40784 0.41496 Eigenvalues --- 0.42829 0.560081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00345 -0.00415 0.57450 -0.06612 -0.00415 R6 R7 R8 R9 R10 1 -0.00345 -0.06612 0.00000 0.06612 0.00000 R11 R12 R13 R14 R15 1 0.06612 0.00415 0.00345 0.00345 0.00415 R16 A1 A2 A3 A4 1 -0.57450 0.02580 -0.00798 0.02642 -0.04346 A5 A6 A7 A8 A9 1 0.03135 -0.11152 -0.04346 -0.00798 -0.11152 A10 A11 A12 A13 A14 1 0.02580 0.03135 0.02642 0.01300 0.00000 A15 A16 A17 A18 A19 1 -0.01300 0.01300 0.00000 -0.01300 -0.03135 A20 A21 A22 A23 A24 1 -0.02642 -0.02580 -0.02642 -0.03135 -0.02580 A25 A26 A27 A28 A29 1 0.11152 0.04346 0.00798 0.11152 0.00798 A30 D1 D2 D3 D4 1 0.04346 0.00291 0.00000 0.00753 0.00000 D5 D6 D7 D8 D9 1 -0.00291 0.00461 -0.00461 -0.00753 0.00000 D10 D11 D12 D13 D14 1 -0.01347 -0.01315 0.16873 0.16905 0.05544 D15 D16 D17 D18 D19 1 0.05576 -0.05544 -0.05576 -0.16873 -0.16905 D20 D21 D22 D23 D24 1 0.01347 0.01315 0.01315 -0.16905 0.01347 D25 D26 D27 D28 D29 1 -0.16873 0.16905 -0.01315 0.16873 -0.01347 D30 D31 D32 D33 D34 1 -0.05576 -0.05544 0.05576 0.05544 0.00000 D35 D36 D37 D38 D39 1 -0.00753 -0.00461 0.00461 -0.00291 0.00000 D40 D41 D42 1 0.00753 0.00000 0.00291 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 -0.00345 0.00000 0.05621 2 R2 -0.00415 -0.00415 0.00000 0.01834 3 R3 0.57450 0.57450 0.00000 0.01927 4 R4 -0.06612 -0.06612 -0.00291 0.02070 5 R5 -0.00415 -0.00415 0.00000 0.03286 6 R6 -0.00345 -0.00345 -0.01405 0.03604 7 R7 -0.06612 -0.06612 0.00000 0.04184 8 R8 0.00000 0.00000 -0.01405 0.05385 9 R9 0.06612 0.06612 0.00000 0.05432 10 R10 0.00000 0.00000 0.00000 0.05461 11 R11 0.06612 0.06612 0.00000 0.05556 12 R12 0.00415 0.00415 0.00000 0.00705 13 R13 0.00345 0.00345 0.00000 0.06126 14 R14 0.00345 0.00345 0.00420 0.07328 15 R15 0.00415 0.00415 0.00000 0.07334 16 R16 -0.57450 -0.57450 0.00604 0.07855 17 A1 0.02580 0.02580 0.00000 0.07876 18 A2 -0.00798 -0.00798 0.00000 0.07918 19 A3 0.02642 0.02642 0.00000 0.08389 20 A4 -0.04346 -0.04346 -0.00834 0.08407 21 A5 0.03135 0.03135 0.00000 0.08521 22 A6 -0.11152 -0.11152 0.00000 0.10252 23 A7 -0.04346 -0.04346 0.00000 0.12231 24 A8 -0.00798 -0.00798 0.00000 0.15974 25 A9 -0.11152 -0.11152 0.00000 0.15982 26 A10 0.02580 0.02580 -0.02465 0.17333 27 A11 0.03135 0.03135 0.00000 0.17650 28 A12 0.02642 0.02642 0.01410 0.34160 29 A13 0.01300 0.01300 0.00000 0.36029 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.01300 -0.01300 0.00000 0.36030 32 A16 0.01300 0.01300 -0.00291 0.36031 33 A17 0.00000 0.00000 0.00000 0.36061 34 A18 -0.01300 -0.01300 -0.00399 0.36063 35 A19 -0.03135 -0.03135 0.00000 0.36063 36 A20 -0.02642 -0.02642 0.00000 0.36063 37 A21 -0.02580 -0.02580 0.00000 0.36367 38 A22 -0.02642 -0.02642 0.00000 0.39117 39 A23 -0.03135 -0.03135 -0.00922 0.40784 40 A24 -0.02580 -0.02580 0.00000 0.41496 41 A25 0.11152 0.11152 0.00000 0.42829 42 A26 0.04346 0.04346 -0.07340 0.56008 43 A27 0.00798 0.00798 0.000001000.00000 44 A28 0.11152 0.11152 0.000001000.00000 45 A29 0.00798 0.00798 0.000001000.00000 46 A30 0.04346 0.04346 0.000001000.00000 47 D1 0.00291 0.00291 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00753 0.00753 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00291 -0.00291 0.000001000.00000 52 D6 0.00461 0.00461 0.000001000.00000 53 D7 -0.00461 -0.00461 0.000001000.00000 54 D8 -0.00753 -0.00753 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01347 -0.01347 0.000001000.00000 57 D11 -0.01315 -0.01315 0.000001000.00000 58 D12 0.16873 0.16873 0.000001000.00000 59 D13 0.16905 0.16905 0.000001000.00000 60 D14 0.05544 0.05544 0.000001000.00000 61 D15 0.05576 0.05576 0.000001000.00000 62 D16 -0.05544 -0.05544 0.000001000.00000 63 D17 -0.05576 -0.05576 0.000001000.00000 64 D18 -0.16873 -0.16873 0.000001000.00000 65 D19 -0.16905 -0.16905 0.000001000.00000 66 D20 0.01347 0.01347 0.000001000.00000 67 D21 0.01315 0.01315 0.000001000.00000 68 D22 0.01315 0.01315 0.000001000.00000 69 D23 -0.16905 -0.16905 0.000001000.00000 70 D24 0.01347 0.01347 0.000001000.00000 71 D25 -0.16873 -0.16873 0.000001000.00000 72 D26 0.16905 0.16905 0.000001000.00000 73 D27 -0.01315 -0.01315 0.000001000.00000 74 D28 0.16873 0.16873 0.000001000.00000 75 D29 -0.01347 -0.01347 0.000001000.00000 76 D30 -0.05576 -0.05576 0.000001000.00000 77 D31 -0.05544 -0.05544 0.000001000.00000 78 D32 0.05576 0.05576 0.000001000.00000 79 D33 0.05544 0.05544 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00753 -0.00753 0.000001000.00000 82 D36 -0.00461 -0.00461 0.000001000.00000 83 D37 0.00461 0.00461 0.000001000.00000 84 D38 -0.00291 -0.00291 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00753 0.00753 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00291 0.00291 0.000001000.00000 RFO step: Lambda0=5.620625617D-02 Lambda=-2.07636112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.03682801 RMS(Int)= 0.00118478 Iteration 2 RMS(Cart)= 0.00126390 RMS(Int)= 0.00049940 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00049940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03868 -0.00297 0.00000 -0.00262 -0.00262 2.03606 R2 2.03790 -0.00410 0.00000 -0.00444 -0.00444 2.03347 R3 4.63693 0.04365 0.00000 -0.00255 -0.00257 4.63436 R4 2.64644 -0.04368 0.00000 -0.02823 -0.02780 2.61864 R5 2.03790 -0.00410 0.00000 -0.00444 -0.00444 2.03347 R6 2.03868 -0.00297 0.00000 -0.00262 -0.00262 2.03606 R7 2.64644 -0.04368 0.00000 -0.02823 -0.02780 2.61864 R8 2.02539 -0.00668 0.00000 0.00811 0.00811 2.03351 R9 2.64644 -0.04368 0.00000 -0.02705 -0.02780 2.61864 R10 2.02539 -0.00668 0.00000 0.00811 0.00811 2.03351 R11 2.64644 -0.04368 0.00000 -0.02705 -0.02780 2.61864 R12 2.03790 -0.00410 0.00000 -0.00436 -0.00444 2.03347 R13 2.03868 -0.00297 0.00000 -0.00256 -0.00262 2.03606 R14 2.03868 -0.00297 0.00000 -0.00256 -0.00262 2.03606 R15 2.03790 -0.00410 0.00000 -0.00436 -0.00444 2.03347 R16 4.63693 0.04365 0.00000 -0.01281 -0.00257 4.63436 A1 1.98886 0.00700 0.00000 0.01242 0.01140 2.00026 A2 1.88129 -0.02715 0.00000 -0.03716 -0.03767 1.84362 A3 2.07878 -0.00299 0.00000 0.00314 0.00317 2.08195 A4 1.81939 0.00320 0.00000 -0.03225 -0.03308 1.78631 A5 2.09792 -0.00261 0.00000 0.00362 0.00380 2.10172 A6 1.47294 0.02016 0.00000 0.03179 0.03306 1.50600 A7 1.81939 0.00320 0.00000 -0.03225 -0.03308 1.78631 A8 1.88129 -0.02715 0.00000 -0.03716 -0.03767 1.84362 A9 1.47294 0.02016 0.00000 0.03179 0.03306 1.50600 A10 1.98886 0.00700 0.00000 0.01242 0.01140 2.00026 A11 2.09792 -0.00261 0.00000 0.00362 0.00380 2.10172 A12 2.07878 -0.00299 0.00000 0.00314 0.00317 2.08195 A13 2.04160 -0.00760 0.00000 0.01223 0.01161 2.05321 A14 2.19903 0.01448 0.00000 -0.02716 -0.02820 2.17084 A15 2.04160 -0.00760 0.00000 0.01200 0.01161 2.05321 A16 2.04160 -0.00760 0.00000 0.01223 0.01161 2.05321 A17 2.19903 0.01448 0.00000 -0.02716 -0.02820 2.17084 A18 2.04160 -0.00760 0.00000 0.01200 0.01161 2.05321 A19 2.09792 -0.00261 0.00000 0.00306 0.00380 2.10172 A20 2.07878 -0.00299 0.00000 0.00266 0.00317 2.08195 A21 1.98886 0.00700 0.00000 0.01196 0.01140 2.00026 A22 2.07878 -0.00299 0.00000 0.00266 0.00317 2.08195 A23 2.09792 -0.00261 0.00000 0.00306 0.00380 2.10172 A24 1.98886 0.00700 0.00000 0.01196 0.01140 2.00026 A25 1.47294 0.02016 0.00000 0.03378 0.03306 1.50600 A26 1.81939 0.00320 0.00000 -0.03147 -0.03308 1.78631 A27 1.88129 -0.02715 0.00000 -0.03702 -0.03767 1.84362 A28 1.47294 0.02016 0.00000 0.03378 0.03306 1.50600 A29 1.88129 -0.02715 0.00000 -0.03702 -0.03767 1.84362 A30 1.81939 0.00320 0.00000 -0.03147 -0.03308 1.78631 D1 2.11923 -0.00358 0.00000 -0.02105 -0.02036 2.09887 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.07350 -0.00140 0.00000 -0.01083 -0.01040 -2.08390 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.11923 0.00358 0.00000 0.02105 0.02036 -2.09887 D6 2.09045 0.00218 0.00000 0.01021 0.00996 2.10041 D7 -2.09045 -0.00218 0.00000 -0.01021 -0.00996 -2.10041 D8 2.07350 0.00140 0.00000 0.01083 0.01040 2.08390 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.08267 -0.00146 0.00000 -0.02561 -0.02543 -3.10809 D11 0.10739 0.01700 0.00000 0.04846 0.04599 0.15338 D12 -0.47328 0.00353 0.00000 0.01814 0.01807 -0.45521 D13 2.71678 0.02199 0.00000 0.09221 0.08949 2.80627 D14 1.32847 0.01874 0.00000 -0.00079 -0.00089 1.32758 D15 -1.76465 0.03720 0.00000 0.07329 0.07053 -1.69413 D16 -1.32847 -0.01874 0.00000 0.00079 0.00089 -1.32758 D17 1.76465 -0.03720 0.00000 -0.07329 -0.07053 1.69413 D18 0.47328 -0.00353 0.00000 -0.01814 -0.01807 0.45521 D19 -2.71678 -0.02199 0.00000 -0.09221 -0.08949 -2.80627 D20 3.08267 0.00146 0.00000 0.02561 0.02543 3.10809 D21 -0.10739 -0.01700 0.00000 -0.04846 -0.04599 -0.15338 D22 0.10739 0.01700 0.00000 0.04869 0.04599 0.15338 D23 2.71678 0.02199 0.00000 0.08919 0.08949 2.80627 D24 -3.08267 -0.00146 0.00000 -0.02537 -0.02543 -3.10809 D25 -0.47328 0.00353 0.00000 0.01512 0.01807 -0.45521 D26 -2.71678 -0.02199 0.00000 -0.08919 -0.08949 -2.80627 D27 -0.10739 -0.01700 0.00000 -0.04869 -0.04599 -0.15338 D28 0.47328 -0.00353 0.00000 -0.01512 -0.01807 0.45521 D29 3.08267 0.00146 0.00000 0.02537 0.02543 3.10809 D30 -1.76465 0.03720 0.00000 0.07229 0.07053 -1.69413 D31 1.32847 0.01874 0.00000 -0.00178 -0.00089 1.32758 D32 1.76465 -0.03720 0.00000 -0.07229 -0.07053 1.69413 D33 -1.32847 -0.01874 0.00000 0.00178 0.00089 -1.32758 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.07350 -0.00140 0.00000 -0.01097 -0.01040 -2.08390 D36 2.09045 0.00218 0.00000 0.01013 0.00996 2.10041 D37 -2.09045 -0.00218 0.00000 -0.01013 -0.00996 -2.10041 D38 2.11923 -0.00358 0.00000 -0.02110 -0.02036 2.09887 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07350 0.00140 0.00000 0.01097 0.01040 2.08390 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.11923 0.00358 0.00000 0.02110 0.02036 -2.09887 Item Value Threshold Converged? Maximum Force 0.043676 0.000450 NO RMS Force 0.017621 0.000300 NO Maximum Displacement 0.105853 0.001800 NO RMS Displacement 0.037003 0.001200 NO Predicted change in Energy=-2.686964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240748 -0.364529 0.119881 2 1 0 0.162592 -0.265669 1.189924 3 1 0 1.231287 -0.214365 -0.272799 4 6 0 -0.987361 1.542999 -0.811428 5 1 0 -0.227298 2.051144 -1.378885 6 1 0 -1.356288 2.093492 0.038114 7 6 0 -1.806163 0.604155 -1.418363 8 1 0 -1.422712 0.092396 -2.283829 9 6 0 -0.667922 -1.163789 -0.555202 10 1 0 -0.546295 -1.268877 -1.619217 11 6 0 -1.796511 -1.724291 0.021302 12 1 0 -2.286487 -2.562291 -0.443017 13 1 0 -1.929377 -1.661946 1.088697 14 6 0 -3.024619 0.183237 -0.910008 15 1 0 -3.448257 0.697214 -0.063112 16 1 0 -3.745072 -0.296783 -1.549104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077438 0.000000 3 H 1.076064 1.812264 0.000000 4 C 2.452397 2.932418 2.881119 0.000000 5 H 2.881119 3.481151 2.912632 1.076064 0.000000 6 H 2.932418 3.033035 3.481151 1.077438 1.812264 7 C 2.737588 3.381678 3.347894 1.385725 2.141997 8 H 2.958666 3.835147 3.343958 2.112284 2.466705 9 C 1.385725 2.131159 2.141997 2.737588 3.347894 10 H 2.112284 3.065977 2.466705 2.958666 3.343958 11 C 2.451345 2.707644 3.396164 3.467469 4.321673 12 H 3.396164 3.733492 4.232785 4.321673 5.138083 13 H 2.707644 2.517175 3.733492 3.843116 4.772114 14 C 3.467469 3.843116 4.321673 2.451345 3.396164 15 H 3.843116 3.941506 4.772114 2.707644 3.733492 16 H 4.321673 4.772114 5.138083 3.396164 4.232785 6 7 8 9 10 6 H 0.000000 7 C 2.131159 0.000000 8 H 3.065977 1.076087 0.000000 9 C 3.381678 2.272942 2.266243 0.000000 10 H 3.835147 2.266243 1.750108 1.076087 0.000000 11 C 3.843116 2.737588 2.958666 1.385725 2.112284 12 H 4.772114 3.347894 3.343958 2.141997 2.466705 13 H 3.941506 3.381678 3.835147 2.131159 3.065977 14 C 2.707644 1.385725 2.112284 2.737588 2.958666 15 H 2.517175 2.131159 3.065977 3.381678 3.835147 16 H 3.733492 2.141997 2.466705 3.347894 3.343958 11 12 13 14 15 11 C 0.000000 12 H 1.076064 0.000000 13 H 1.077438 1.812264 0.000000 14 C 2.452397 2.881119 2.932418 0.000000 15 H 2.932418 3.481151 3.033035 1.077438 0.000000 16 H 2.881119 2.912632 3.481151 1.076064 1.812264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225672 1.226199 -0.198600 2 1 0 1.258588 1.516517 -1.235665 3 1 0 2.116393 1.456316 0.359592 4 6 0 1.225672 -1.226199 -0.198600 5 1 0 2.116393 -1.456316 0.359592 6 1 0 1.258588 -1.516517 -1.235665 7 6 0 0.000000 -1.136471 0.441642 8 1 0 0.000000 -0.875054 1.485493 9 6 0 0.000000 1.136471 0.441642 10 1 0 0.000000 0.875054 1.485493 11 6 0 -1.225672 1.226199 -0.198600 12 1 0 -2.116393 1.456316 0.359592 13 1 0 -1.258588 1.516517 -1.235665 14 6 0 -1.225672 -1.226199 -0.198600 15 1 0 -1.258588 -1.516517 -1.235665 16 1 0 -2.116393 -1.456316 0.359592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4235682 3.6039674 2.3067751 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 226.4020888252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.532664358 A.U. after 12 cycles Convg = 0.2489D-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 -0.014024835 -0.010949658 -0.008353868 2 1 -0.003107851 0.003226690 -0.002708395 3 1 -0.006159310 0.008783093 -0.005495968 4 6 -0.012343339 -0.013561397 -0.007078742 5 1 0.005862642 -0.009889693 0.003620621 6 1 0.001994747 -0.004698788 0.001161051 7 6 -0.040976923 0.062336405 -0.013005187 8 1 -0.010159853 0.015587978 -0.005048538 9 6 0.033084040 -0.052696867 0.043157351 10 1 0.008999662 -0.014171042 0.009480668 11 6 0.016002764 0.009092160 -0.006900888 12 1 -0.005381586 0.009302182 -0.005458335 13 1 -0.001608690 0.004227299 -0.002635853 14 6 0.017684260 0.006480421 -0.005625762 15 1 0.003493908 -0.003698178 0.001233592 16 1 0.006640366 -0.009370603 0.003658253 ------------------------------------------------------------------- Cartesian Forces: Max 0.062336405 RMS 0.017349237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029053257 RMS 0.012458411 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05579 0.01434 0.01842 0.01950 0.02456 Eigenvalues --- 0.03383 0.04299 0.05278 0.00676 0.05597 Eigenvalues --- 0.05675 0.05726 0.06197 0.07377 0.07586 Eigenvalues --- 0.07837 0.07874 0.08006 0.08220 0.08323 Eigenvalues --- 0.08362 0.10170 0.12330 0.15878 0.15880 Eigenvalues --- 0.16291 0.17552 0.33755 0.36025 0.36029 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.39222 0.39964 0.41422 Eigenvalues --- 0.42884 0.543161000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00345 -0.00415 0.57322 -0.06595 -0.00415 R6 R7 R8 R9 R10 1 -0.00345 -0.06595 0.00000 0.06595 0.00000 R11 R12 R13 R14 R15 1 0.06595 0.00415 0.00345 0.00345 0.00415 R16 A1 A2 A3 A4 1 -0.57322 0.02314 -0.00914 0.02408 -0.04188 A5 A6 A7 A8 A9 1 0.02967 -0.11131 -0.04188 -0.00914 -0.11131 A10 A11 A12 A13 A14 1 0.02314 0.02967 0.02408 0.01293 0.00000 A15 A16 A17 A18 A19 1 -0.01293 0.01293 0.00000 -0.01293 -0.02967 A20 A21 A22 A23 A24 1 -0.02408 -0.02314 -0.02408 -0.02967 -0.02314 A25 A26 A27 A28 A29 1 0.11131 0.04188 0.00914 0.11131 0.00914 A30 D1 D2 D3 D4 1 0.04188 0.00317 0.00000 0.00735 0.00000 D5 D6 D7 D8 D9 1 -0.00317 0.00418 -0.00418 -0.00735 0.00000 D10 D11 D12 D13 D14 1 -0.01370 -0.01289 0.16961 0.17042 0.05745 D15 D16 D17 D18 D19 1 0.05827 -0.05745 -0.05827 -0.16961 -0.17042 D20 D21 D22 D23 D24 1 0.01370 0.01289 0.01289 -0.17042 0.01370 D25 D26 D27 D28 D29 1 -0.16961 0.17042 -0.01289 0.16961 -0.01370 D30 D31 D32 D33 D34 1 -0.05827 -0.05745 0.05827 0.05745 0.00000 D35 D36 D37 D38 D39 1 -0.00735 -0.00418 0.00418 -0.00317 0.00000 D40 D41 D42 1 0.00735 0.00000 0.00317 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 -0.00345 0.00000 0.05579 2 R2 -0.00415 -0.00415 -0.01906 0.01434 3 R3 0.57322 0.57322 0.00000 0.01842 4 R4 -0.06595 -0.06595 0.00000 0.01950 5 R5 -0.00415 -0.00415 -0.01077 0.02456 6 R6 -0.00345 -0.00345 0.00000 0.03383 7 R7 -0.06595 -0.06595 0.00000 0.04299 8 R8 0.00000 0.00000 -0.01002 0.05278 9 R9 0.06595 0.06595 0.00000 0.00676 10 R10 0.00000 0.00000 0.00000 0.05597 11 R11 0.06595 0.06595 0.00000 0.05675 12 R12 0.00415 0.00415 0.00000 0.05726 13 R13 0.00345 0.00345 0.00000 0.06197 14 R14 0.00345 0.00345 0.00000 0.07377 15 R15 0.00415 0.00415 0.00091 0.07586 16 R16 -0.57322 -0.57322 0.00000 0.07837 17 A1 0.02314 0.02314 0.00716 0.07874 18 A2 -0.00914 -0.00914 0.00000 0.08006 19 A3 0.02408 0.02408 0.00000 0.08220 20 A4 -0.04188 -0.04188 -0.00111 0.08323 21 A5 0.02967 0.02967 0.00000 0.08362 22 A6 -0.11131 -0.11131 0.00000 0.10170 23 A7 -0.04188 -0.04188 0.00000 0.12330 24 A8 -0.00914 -0.00914 0.00000 0.15878 25 A9 -0.11131 -0.11131 0.00000 0.15880 26 A10 0.02314 0.02314 -0.01859 0.16291 27 A11 0.02967 0.02967 0.00000 0.17552 28 A12 0.02408 0.02408 0.01122 0.33755 29 A13 0.01293 0.01293 -0.00195 0.36025 30 A14 0.00000 0.00000 0.00000 0.36029 31 A15 -0.01293 -0.01293 0.00000 0.36030 32 A16 0.01293 0.01293 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36061 34 A18 -0.01293 -0.01293 0.00000 0.36063 35 A19 -0.02967 -0.02967 0.00000 0.36063 36 A20 -0.02408 -0.02408 -0.00233 0.36067 37 A21 -0.02314 -0.02314 0.00000 0.36367 38 A22 -0.02408 -0.02408 0.00000 0.39222 39 A23 -0.02967 -0.02967 -0.00188 0.39964 40 A24 -0.02314 -0.02314 0.00000 0.41422 41 A25 0.11131 0.11131 0.00000 0.42884 42 A26 0.04188 0.04188 -0.04793 0.54316 43 A27 0.00914 0.00914 0.000001000.00000 44 A28 0.11131 0.11131 0.000001000.00000 45 A29 0.00914 0.00914 0.000001000.00000 46 A30 0.04188 0.04188 0.000001000.00000 47 D1 0.00317 0.00317 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00735 0.00735 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00317 -0.00317 0.000001000.00000 52 D6 0.00418 0.00418 0.000001000.00000 53 D7 -0.00418 -0.00418 0.000001000.00000 54 D8 -0.00735 -0.00735 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01370 -0.01370 0.000001000.00000 57 D11 -0.01289 -0.01289 0.000001000.00000 58 D12 0.16961 0.16961 0.000001000.00000 59 D13 0.17042 0.17042 0.000001000.00000 60 D14 0.05745 0.05745 0.000001000.00000 61 D15 0.05827 0.05827 0.000001000.00000 62 D16 -0.05745 -0.05745 0.000001000.00000 63 D17 -0.05827 -0.05827 0.000001000.00000 64 D18 -0.16961 -0.16961 0.000001000.00000 65 D19 -0.17042 -0.17042 0.000001000.00000 66 D20 0.01370 0.01370 0.000001000.00000 67 D21 0.01289 0.01289 0.000001000.00000 68 D22 0.01289 0.01289 0.000001000.00000 69 D23 -0.17042 -0.17042 0.000001000.00000 70 D24 0.01370 0.01370 0.000001000.00000 71 D25 -0.16961 -0.16961 0.000001000.00000 72 D26 0.17042 0.17042 0.000001000.00000 73 D27 -0.01289 -0.01289 0.000001000.00000 74 D28 0.16961 0.16961 0.000001000.00000 75 D29 -0.01370 -0.01370 0.000001000.00000 76 D30 -0.05827 -0.05827 0.000001000.00000 77 D31 -0.05745 -0.05745 0.000001000.00000 78 D32 0.05827 0.05827 0.000001000.00000 79 D33 0.05745 0.05745 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00735 -0.00735 0.000001000.00000 82 D36 -0.00418 -0.00418 0.000001000.00000 83 D37 0.00418 0.00418 0.000001000.00000 84 D38 -0.00317 -0.00317 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00735 0.00735 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00317 0.00317 0.000001000.00000 RFO step: Lambda0=5.579489987D-02 Lambda=-2.10375496D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.04172642 RMS(Int)= 0.00125244 Iteration 2 RMS(Cart)= 0.00145958 RMS(Int)= 0.00043378 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00043378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03606 -0.00217 0.00000 -0.00193 -0.00193 2.03414 R2 2.03347 -0.00244 0.00000 -0.00146 -0.00146 2.03201 R3 4.63436 0.02776 0.00000 -0.06387 -0.06387 4.57049 R4 2.61864 -0.02453 0.00000 -0.00120 -0.00101 2.61763 R5 2.03347 -0.00244 0.00000 -0.00146 -0.00146 2.03201 R6 2.03606 -0.00217 0.00000 -0.00193 -0.00193 2.03414 R7 2.61864 -0.02453 0.00000 -0.00120 -0.00101 2.61763 R8 2.03351 -0.00697 0.00000 -0.00104 -0.00104 2.03247 R9 2.61864 -0.02453 0.00000 -0.00060 -0.00101 2.61763 R10 2.03351 -0.00697 0.00000 -0.00104 -0.00104 2.03247 R11 2.61864 -0.02453 0.00000 -0.00060 -0.00101 2.61763 R12 2.03347 -0.00244 0.00000 -0.00142 -0.00146 2.03201 R13 2.03606 -0.00217 0.00000 -0.00190 -0.00193 2.03414 R14 2.03606 -0.00217 0.00000 -0.00190 -0.00193 2.03414 R15 2.03347 -0.00244 0.00000 -0.00142 -0.00146 2.03201 R16 4.63436 0.02776 0.00000 -0.06908 -0.06387 4.57049 A1 2.00026 0.00479 0.00000 0.00684 0.00593 2.00619 A2 1.84362 -0.02149 0.00000 -0.04049 -0.04091 1.80271 A3 2.08195 -0.00197 0.00000 0.00017 0.00039 2.08234 A4 1.78631 0.00193 0.00000 -0.02551 -0.02633 1.75998 A5 2.10172 -0.00147 0.00000 0.00702 0.00716 2.10888 A6 1.50600 0.01592 0.00000 0.03613 0.03720 1.54320 A7 1.78631 0.00193 0.00000 -0.02551 -0.02633 1.75998 A8 1.84362 -0.02149 0.00000 -0.04049 -0.04091 1.80271 A9 1.50600 0.01592 0.00000 0.03613 0.03720 1.54320 A10 2.00026 0.00479 0.00000 0.00684 0.00593 2.00619 A11 2.10172 -0.00147 0.00000 0.00702 0.00716 2.10888 A12 2.08195 -0.00197 0.00000 0.00017 0.00039 2.08234 A13 2.05321 -0.00568 0.00000 0.00856 0.00821 2.06142 A14 2.17084 0.00997 0.00000 -0.02229 -0.02274 2.14810 A15 2.05321 -0.00568 0.00000 0.00845 0.00821 2.06142 A16 2.05321 -0.00568 0.00000 0.00856 0.00821 2.06142 A17 2.17084 0.00997 0.00000 -0.02229 -0.02274 2.14810 A18 2.05321 -0.00568 0.00000 0.00845 0.00821 2.06142 A19 2.10172 -0.00147 0.00000 0.00675 0.00716 2.10888 A20 2.08195 -0.00197 0.00000 -0.00005 0.00039 2.08234 A21 2.00026 0.00479 0.00000 0.00663 0.00593 2.00619 A22 2.08195 -0.00197 0.00000 -0.00005 0.00039 2.08234 A23 2.10172 -0.00147 0.00000 0.00675 0.00716 2.10888 A24 2.00026 0.00479 0.00000 0.00663 0.00593 2.00619 A25 1.50600 0.01592 0.00000 0.03714 0.03720 1.54320 A26 1.78631 0.00193 0.00000 -0.02513 -0.02633 1.75998 A27 1.84362 -0.02149 0.00000 -0.04041 -0.04091 1.80271 A28 1.50600 0.01592 0.00000 0.03714 0.03720 1.54320 A29 1.84362 -0.02149 0.00000 -0.04041 -0.04091 1.80271 A30 1.78631 0.00193 0.00000 -0.02513 -0.02633 1.75998 D1 2.09887 -0.00272 0.00000 -0.02073 -0.02004 2.07883 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.08390 -0.00069 0.00000 -0.00709 -0.00664 -2.09054 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.09887 0.00272 0.00000 0.02073 0.02004 -2.07883 D6 2.10041 0.00203 0.00000 0.01364 0.01339 2.11381 D7 -2.10041 -0.00203 0.00000 -0.01364 -0.01339 -2.11381 D8 2.08390 0.00069 0.00000 0.00709 0.00664 2.09054 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.10809 -0.00127 0.00000 -0.00470 -0.00451 -3.11261 D11 0.15338 0.01315 0.00000 0.04773 0.04647 0.19986 D12 -0.45521 0.00314 0.00000 0.02947 0.02936 -0.42585 D13 2.80627 0.01756 0.00000 0.08189 0.08035 2.88662 D14 1.32758 0.01463 0.00000 0.02146 0.02139 1.34897 D15 -1.69413 0.02905 0.00000 0.07389 0.07238 -1.62175 D16 -1.32758 -0.01463 0.00000 -0.02146 -0.02139 -1.34897 D17 1.69413 -0.02905 0.00000 -0.07389 -0.07238 1.62175 D18 0.45521 -0.00314 0.00000 -0.02947 -0.02936 0.42585 D19 -2.80627 -0.01756 0.00000 -0.08189 -0.08035 -2.88662 D20 3.10809 0.00127 0.00000 0.00470 0.00451 3.11261 D21 -0.15338 -0.01315 0.00000 -0.04773 -0.04647 -0.19986 D22 0.15338 0.01315 0.00000 0.04785 0.04647 0.19986 D23 2.80627 0.01756 0.00000 0.08035 0.08035 2.88662 D24 -3.10809 -0.00127 0.00000 -0.00457 -0.00451 -3.11261 D25 -0.45521 0.00314 0.00000 0.02793 0.02936 -0.42585 D26 -2.80627 -0.01756 0.00000 -0.08035 -0.08035 -2.88662 D27 -0.15338 -0.01315 0.00000 -0.04785 -0.04647 -0.19986 D28 0.45521 -0.00314 0.00000 -0.02793 -0.02936 0.42585 D29 3.10809 0.00127 0.00000 0.00457 0.00451 3.11261 D30 -1.69413 0.02905 0.00000 0.07336 0.07238 -1.62175 D31 1.32758 0.01463 0.00000 0.02094 0.02139 1.34897 D32 1.69413 -0.02905 0.00000 -0.07336 -0.07238 1.62175 D33 -1.32758 -0.01463 0.00000 -0.02094 -0.02139 -1.34897 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.08390 -0.00069 0.00000 -0.00716 -0.00664 -2.09054 D36 2.10041 0.00203 0.00000 0.01360 0.01339 2.11381 D37 -2.10041 -0.00203 0.00000 -0.01360 -0.01339 -2.11381 D38 2.09887 -0.00272 0.00000 -0.02076 -0.02004 2.07883 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.08390 0.00069 0.00000 0.00716 0.00664 2.09054 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.09887 0.00272 0.00000 0.02076 0.02004 -2.07883 Item Value Threshold Converged? Maximum Force 0.029053 0.000450 NO RMS Force 0.012458 0.000300 NO Maximum Displacement 0.124484 0.001800 NO RMS Displacement 0.041788 0.001200 NO Predicted change in Energy=-1.870058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226335 -0.356516 0.110800 2 1 0 0.117492 -0.225739 1.173686 3 1 0 1.213667 -0.167088 -0.270700 4 6 0 -0.984848 1.524722 -0.807675 5 1 0 -0.200048 2.028729 -1.342761 6 1 0 -1.341484 2.040379 0.067302 7 6 0 -1.818331 0.624767 -1.451214 8 1 0 -1.452280 0.140707 -2.339171 9 6 0 -0.645434 -1.197004 -0.561773 10 1 0 -0.502348 -1.334751 -1.618810 11 6 0 -1.797795 -1.707515 0.012856 12 1 0 -2.323497 -2.527956 -0.441857 13 1 0 -1.947907 -1.604282 1.073745 14 6 0 -3.008978 0.173724 -0.905619 15 1 0 -3.406884 0.661835 -0.032639 16 1 0 -3.737212 -0.332139 -1.513917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076418 0.000000 3 H 1.075291 1.814191 0.000000 4 C 2.418598 2.864447 2.825603 0.000000 5 H 2.825603 3.393517 2.823034 1.075291 0.000000 6 H 2.864447 2.913415 3.393517 1.076418 1.814191 7 C 2.753809 3.370589 3.348681 1.385191 2.145159 8 H 3.011201 3.865052 3.388301 2.116476 2.474984 9 C 1.385191 2.130078 2.145159 2.753809 3.348681 10 H 2.116476 3.067921 2.474984 3.011201 3.388301 11 C 2.435547 2.685425 3.394440 3.432420 4.283690 12 H 3.394440 3.724058 4.256116 4.283690 5.107254 13 H 2.685425 2.485205 3.724058 3.775962 4.700349 14 C 3.432420 3.775962 4.283690 2.435547 3.394440 15 H 3.775962 3.829390 4.700349 2.685425 3.724058 16 H 4.283690 4.700349 5.107254 3.394440 4.256116 6 7 8 9 10 6 H 0.000000 7 C 2.130078 0.000000 8 H 3.067921 1.075535 0.000000 9 C 3.370589 2.342145 2.366350 0.000000 10 H 3.865052 2.366350 1.896909 1.075535 0.000000 11 C 3.775962 2.753809 3.011201 1.385191 2.116476 12 H 4.700349 3.348681 3.388301 2.145159 2.474984 13 H 3.829390 3.370589 3.865052 2.130078 3.067921 14 C 2.685425 1.385191 2.116476 2.753809 3.011201 15 H 2.485205 2.130078 3.067921 3.370589 3.865052 16 H 3.724058 2.145159 2.474984 3.348681 3.388301 11 12 13 14 15 11 C 0.000000 12 H 1.075291 0.000000 13 H 1.076418 1.814191 0.000000 14 C 2.418598 2.825603 2.864447 0.000000 15 H 2.864447 3.393517 2.913415 1.076418 0.000000 16 H 2.825603 2.823034 3.393517 1.075291 1.814191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217774 1.209299 -0.201818 2 1 0 1.242603 1.456707 -1.249123 3 1 0 2.128058 1.411517 0.333664 4 6 0 1.217774 -1.209299 -0.201818 5 1 0 2.128058 -1.411517 0.333664 6 1 0 1.242603 -1.456707 -1.249123 7 6 0 0.000000 -1.171073 0.457213 8 1 0 0.000000 -0.948455 1.509456 9 6 0 0.000000 1.171073 0.457213 10 1 0 0.000000 0.948455 1.509456 11 6 0 -1.217774 1.209299 -0.201818 12 1 0 -2.128058 1.411517 0.333664 13 1 0 -1.242603 1.456707 -1.249123 14 6 0 -1.217774 -1.209299 -0.201818 15 1 0 -1.242603 -1.456707 -1.249123 16 1 0 -2.128058 -1.411517 0.333664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4346226 3.6148240 2.3270881 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 226.6022320318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.551186211 A.U. after 10 cycles Convg = 0.7458D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012198504 -0.007308366 -0.010895639 2 1 -0.002421199 0.002454926 -0.002175490 3 1 -0.005175684 0.006284257 -0.004633660 4 6 -0.007629579 -0.014404930 -0.007430893 5 1 0.004078269 -0.008089206 0.002383877 6 1 0.001533084 -0.003686962 0.000823156 7 6 -0.034803726 0.052397531 -0.003489008 8 1 -0.007316888 0.011234270 -0.003748584 9 6 0.024798855 -0.040178633 0.041709327 10 1 0.006530595 -0.010273975 0.006752357 11 6 0.012118870 0.008922183 -0.009718966 12 1 -0.003510440 0.007395719 -0.004553082 13 1 -0.001194623 0.003273600 -0.002116138 14 6 0.016687795 0.001825618 -0.006254220 15 1 0.002759661 -0.002868288 0.000882507 16 1 0.005743513 -0.006977744 0.002464455 ------------------------------------------------------------------- Cartesian Forces: Max 0.052397531 RMS 0.014453051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023735857 RMS 0.009985759 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.05536 0.01716 0.01825 0.01974 0.02266 Eigenvalues --- 0.03496 0.04421 0.00662 0.05718 0.05753 Eigenvalues --- 0.05764 0.05878 0.06374 0.07445 0.07575 Eigenvalues --- 0.07756 0.07826 0.08029 0.08077 0.08254 Eigenvalues --- 0.08678 0.09965 0.12612 0.15745 0.15757 Eigenvalues --- 0.16281 0.17584 0.33759 0.36026 0.36029 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36065 0.36367 0.39234 0.40042 0.41348 Eigenvalues --- 0.42924 0.540991000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00345 -0.00415 0.57294 -0.06590 -0.00415 R6 R7 R8 R9 R10 1 -0.00345 -0.06590 0.00000 0.06590 0.00000 R11 R12 R13 R14 R15 1 0.06590 0.00415 0.00345 0.00345 0.00415 R16 A1 A2 A3 A4 1 -0.57294 0.02081 -0.01017 0.02173 -0.04098 A5 A6 A7 A8 A9 1 0.02886 -0.11017 -0.04098 -0.01017 -0.11017 A10 A11 A12 A13 A14 1 0.02081 0.02886 0.02173 0.01296 0.00000 A15 A16 A17 A18 A19 1 -0.01296 0.01296 0.00000 -0.01296 -0.02886 A20 A21 A22 A23 A24 1 -0.02173 -0.02081 -0.02173 -0.02886 -0.02081 A25 A26 A27 A28 A29 1 0.11017 0.04098 0.01017 0.11017 0.01017 A30 D1 D2 D3 D4 1 0.04098 0.00358 0.00000 0.00684 0.00000 D5 D6 D7 D8 D9 1 -0.00358 0.00327 -0.00327 -0.00684 0.00000 D10 D11 D12 D13 D14 1 -0.01383 -0.01264 0.17010 0.17130 0.05845 D15 D16 D17 D18 D19 1 0.05965 -0.05845 -0.05965 -0.17010 -0.17130 D20 D21 D22 D23 D24 1 0.01383 0.01264 0.01264 -0.17130 0.01383 D25 D26 D27 D28 D29 1 -0.17010 0.17130 -0.01264 0.17010 -0.01383 D30 D31 D32 D33 D34 1 -0.05965 -0.05845 0.05965 0.05845 0.00000 D35 D36 D37 D38 D39 1 -0.00684 -0.00327 0.00327 -0.00358 0.00000 D40 D41 D42 1 0.00684 0.00000 0.00358 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 -0.00345 0.00000 0.05536 2 R2 -0.00415 -0.00415 -0.01836 0.01716 3 R3 0.57294 0.57294 0.00000 0.01825 4 R4 -0.06590 -0.06590 0.00000 0.01974 5 R5 -0.00415 -0.00415 -0.00238 0.02266 6 R6 -0.00345 -0.00345 0.00000 0.03496 7 R7 -0.06590 -0.06590 0.00000 0.04421 8 R8 0.00000 0.00000 0.00000 0.00662 9 R9 0.06590 0.06590 0.00000 0.05718 10 R10 0.00000 0.00000 -0.00991 0.05753 11 R11 0.06590 0.06590 0.00000 0.05764 12 R12 0.00415 0.00415 0.00000 0.05878 13 R13 0.00345 0.00345 0.00000 0.06374 14 R14 0.00345 0.00345 0.00000 0.07445 15 R15 0.00415 0.00415 -0.00244 0.07575 16 R16 -0.57294 -0.57294 0.00000 0.07756 17 A1 0.02081 0.02081 0.00469 0.07826 18 A2 -0.01017 -0.01017 0.00000 0.08029 19 A3 0.02173 0.02173 0.00000 0.08077 20 A4 -0.04098 -0.04098 0.00000 0.08254 21 A5 0.02886 0.02886 0.00252 0.08678 22 A6 -0.11017 -0.11017 0.00000 0.09965 23 A7 -0.04098 -0.04098 0.00000 0.12612 24 A8 -0.01017 -0.01017 0.00000 0.15745 25 A9 -0.11017 -0.11017 0.00000 0.15757 26 A10 0.02081 0.02081 -0.01502 0.16281 27 A11 0.02886 0.02886 0.00000 0.17584 28 A12 0.02173 0.02173 0.00866 0.33759 29 A13 0.01296 0.01296 -0.00149 0.36026 30 A14 0.00000 0.00000 0.00000 0.36029 31 A15 -0.01296 -0.01296 0.00000 0.36030 32 A16 0.01296 0.01296 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36061 34 A18 -0.01296 -0.01296 0.00000 0.36063 35 A19 -0.02886 -0.02886 0.00000 0.36063 36 A20 -0.02173 -0.02173 -0.00186 0.36065 37 A21 -0.02081 -0.02081 0.00000 0.36367 38 A22 -0.02173 -0.02173 0.00000 0.39234 39 A23 -0.02886 -0.02886 -0.00017 0.40042 40 A24 -0.02081 -0.02081 0.00000 0.41348 41 A25 0.11017 0.11017 0.00000 0.42924 42 A26 0.04098 0.04098 -0.03758 0.54099 43 A27 0.01017 0.01017 0.000001000.00000 44 A28 0.11017 0.11017 0.000001000.00000 45 A29 0.01017 0.01017 0.000001000.00000 46 A30 0.04098 0.04098 0.000001000.00000 47 D1 0.00358 0.00358 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00684 0.00684 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00358 -0.00358 0.000001000.00000 52 D6 0.00327 0.00327 0.000001000.00000 53 D7 -0.00327 -0.00327 0.000001000.00000 54 D8 -0.00684 -0.00684 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01383 -0.01383 0.000001000.00000 57 D11 -0.01264 -0.01264 0.000001000.00000 58 D12 0.17010 0.17010 0.000001000.00000 59 D13 0.17130 0.17130 0.000001000.00000 60 D14 0.05845 0.05845 0.000001000.00000 61 D15 0.05965 0.05965 0.000001000.00000 62 D16 -0.05845 -0.05845 0.000001000.00000 63 D17 -0.05965 -0.05965 0.000001000.00000 64 D18 -0.17010 -0.17010 0.000001000.00000 65 D19 -0.17130 -0.17130 0.000001000.00000 66 D20 0.01383 0.01383 0.000001000.00000 67 D21 0.01264 0.01264 0.000001000.00000 68 D22 0.01264 0.01264 0.000001000.00000 69 D23 -0.17130 -0.17130 0.000001000.00000 70 D24 0.01383 0.01383 0.000001000.00000 71 D25 -0.17010 -0.17010 0.000001000.00000 72 D26 0.17130 0.17130 0.000001000.00000 73 D27 -0.01264 -0.01264 0.000001000.00000 74 D28 0.17010 0.17010 0.000001000.00000 75 D29 -0.01383 -0.01383 0.000001000.00000 76 D30 -0.05965 -0.05965 0.000001000.00000 77 D31 -0.05845 -0.05845 0.000001000.00000 78 D32 0.05965 0.05965 0.000001000.00000 79 D33 0.05845 0.05845 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00684 -0.00684 0.000001000.00000 82 D36 -0.00327 -0.00327 0.000001000.00000 83 D37 0.00327 0.00327 0.000001000.00000 84 D38 -0.00358 -0.00358 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00684 0.00684 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00358 0.00358 0.000001000.00000 RFO step: Lambda0=5.536122069D-02 Lambda=-1.60196501D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.04147481 RMS(Int)= 0.00117514 Iteration 2 RMS(Cart)= 0.00144935 RMS(Int)= 0.00037678 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00037677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03414 -0.00161 0.00000 -0.00149 -0.00149 2.03265 R2 2.03201 -0.00200 0.00000 -0.00161 -0.00161 2.03039 R3 4.57049 0.01892 0.00000 -0.08529 -0.08529 4.48520 R4 2.61763 -0.02071 0.00000 -0.00560 -0.00545 2.61219 R5 2.03201 -0.00200 0.00000 -0.00161 -0.00161 2.03039 R6 2.03414 -0.00161 0.00000 -0.00149 -0.00149 2.03265 R7 2.61763 -0.02071 0.00000 -0.00560 -0.00545 2.61219 R8 2.03247 -0.00445 0.00000 0.00139 0.00139 2.03386 R9 2.61763 -0.02071 0.00000 -0.00503 -0.00545 2.61219 R10 2.03247 -0.00445 0.00000 0.00139 0.00139 2.03386 R11 2.61763 -0.02071 0.00000 -0.00503 -0.00545 2.61219 R12 2.03201 -0.00200 0.00000 -0.00158 -0.00161 2.03039 R13 2.03414 -0.00161 0.00000 -0.00146 -0.00149 2.03265 R14 2.03414 -0.00161 0.00000 -0.00146 -0.00149 2.03265 R15 2.03201 -0.00200 0.00000 -0.00158 -0.00161 2.03039 R16 4.57049 0.01892 0.00000 -0.09026 -0.08529 4.48520 A1 2.00619 0.00356 0.00000 0.00674 0.00613 2.01232 A2 1.80271 -0.01747 0.00000 -0.04073 -0.04104 1.76168 A3 2.08234 -0.00123 0.00000 -0.00123 -0.00088 2.08146 A4 1.75998 0.00153 0.00000 -0.01758 -0.01823 1.74175 A5 2.10888 -0.00139 0.00000 0.00173 0.00179 2.11067 A6 1.54320 0.01308 0.00000 0.04050 0.04141 1.58461 A7 1.75998 0.00153 0.00000 -0.01758 -0.01823 1.74175 A8 1.80271 -0.01747 0.00000 -0.04073 -0.04104 1.76168 A9 1.54320 0.01308 0.00000 0.04050 0.04141 1.58461 A10 2.00619 0.00356 0.00000 0.00674 0.00613 2.01232 A11 2.10888 -0.00139 0.00000 0.00173 0.00179 2.11067 A12 2.08234 -0.00123 0.00000 -0.00123 -0.00088 2.08146 A13 2.06142 -0.00451 0.00000 0.00558 0.00500 2.06642 A14 2.14810 0.00733 0.00000 -0.02022 -0.02071 2.12739 A15 2.06142 -0.00451 0.00000 0.00547 0.00500 2.06642 A16 2.06142 -0.00451 0.00000 0.00558 0.00500 2.06642 A17 2.14810 0.00733 0.00000 -0.02022 -0.02071 2.12739 A18 2.06142 -0.00451 0.00000 0.00547 0.00500 2.06642 A19 2.10888 -0.00139 0.00000 0.00148 0.00179 2.11067 A20 2.08234 -0.00123 0.00000 -0.00141 -0.00088 2.08146 A21 2.00619 0.00356 0.00000 0.00656 0.00613 2.01232 A22 2.08234 -0.00123 0.00000 -0.00141 -0.00088 2.08146 A23 2.10888 -0.00139 0.00000 0.00148 0.00179 2.11067 A24 2.00619 0.00356 0.00000 0.00656 0.00613 2.01232 A25 1.54320 0.01308 0.00000 0.04146 0.04141 1.58461 A26 1.75998 0.00153 0.00000 -0.01722 -0.01823 1.74175 A27 1.80271 -0.01747 0.00000 -0.04064 -0.04104 1.76168 A28 1.54320 0.01308 0.00000 0.04146 0.04141 1.58461 A29 1.80271 -0.01747 0.00000 -0.04064 -0.04104 1.76168 A30 1.75998 0.00153 0.00000 -0.01722 -0.01823 1.74175 D1 2.07883 -0.00169 0.00000 -0.01359 -0.01305 2.06578 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09054 -0.00027 0.00000 -0.00491 -0.00445 -2.09499 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.07883 0.00169 0.00000 0.01359 0.01305 -2.06578 D6 2.11381 0.00142 0.00000 0.00868 0.00860 2.12241 D7 -2.11381 -0.00142 0.00000 -0.00868 -0.00860 -2.12241 D8 2.09054 0.00027 0.00000 0.00491 0.00445 2.09499 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.11261 -0.00128 0.00000 -0.00947 -0.00927 -3.12187 D11 0.19986 0.01094 0.00000 0.05334 0.05217 0.25203 D12 -0.42585 0.00196 0.00000 0.01036 0.01027 -0.41558 D13 2.88662 0.01419 0.00000 0.07316 0.07171 2.95833 D14 1.34897 0.01151 0.00000 0.01443 0.01437 1.36334 D15 -1.62175 0.02374 0.00000 0.07724 0.07581 -1.54594 D16 -1.34897 -0.01151 0.00000 -0.01443 -0.01437 -1.36334 D17 1.62175 -0.02374 0.00000 -0.07724 -0.07581 1.54594 D18 0.42585 -0.00196 0.00000 -0.01036 -0.01027 0.41558 D19 -2.88662 -0.01419 0.00000 -0.07316 -0.07171 -2.95833 D20 3.11261 0.00128 0.00000 0.00947 0.00927 3.12187 D21 -0.19986 -0.01094 0.00000 -0.05334 -0.05217 -0.25203 D22 0.19986 0.01094 0.00000 0.05345 0.05217 0.25203 D23 2.88662 0.01419 0.00000 0.07168 0.07171 2.95833 D24 -3.11261 -0.00128 0.00000 -0.00935 -0.00927 -3.12187 D25 -0.42585 0.00196 0.00000 0.00888 0.01027 -0.41558 D26 -2.88662 -0.01419 0.00000 -0.07168 -0.07171 -2.95833 D27 -0.19986 -0.01094 0.00000 -0.05345 -0.05217 -0.25203 D28 0.42585 -0.00196 0.00000 -0.00888 -0.01027 0.41558 D29 3.11261 0.00128 0.00000 0.00935 0.00927 3.12187 D30 -1.62175 0.02374 0.00000 0.07672 0.07581 -1.54594 D31 1.34897 0.01151 0.00000 0.01393 0.01437 1.36334 D32 1.62175 -0.02374 0.00000 -0.07672 -0.07581 1.54594 D33 -1.34897 -0.01151 0.00000 -0.01393 -0.01437 -1.36334 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09054 -0.00027 0.00000 -0.00497 -0.00445 -2.09499 D36 2.11381 0.00142 0.00000 0.00866 0.00860 2.12241 D37 -2.11381 -0.00142 0.00000 -0.00866 -0.00860 -2.12241 D38 2.07883 -0.00169 0.00000 -0.01362 -0.01305 2.06578 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09054 0.00027 0.00000 0.00497 0.00445 2.09499 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.07883 0.00169 0.00000 0.01362 0.01305 -2.06578 Item Value Threshold Converged? Maximum Force 0.023736 0.000450 NO RMS Force 0.009986 0.000300 NO Maximum Displacement 0.117147 0.001800 NO RMS Displacement 0.041432 0.001200 NO Predicted change in Energy=-1.495282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207783 -0.344896 0.099642 2 1 0 0.069665 -0.181520 1.153782 3 1 0 1.191847 -0.128484 -0.273450 4 6 0 -0.980799 1.501237 -0.801693 5 1 0 -0.179805 2.001999 -1.313612 6 1 0 -1.323305 1.982075 0.097453 7 6 0 -1.832248 0.647540 -1.477721 8 1 0 -1.481760 0.188255 -2.385784 9 6 0 -0.624549 -1.228287 -0.561888 10 1 0 -0.462271 -1.395240 -1.612676 11 6 0 -1.800688 -1.685442 0.002455 12 1 0 -2.350584 -2.492868 -0.444861 13 1 0 -1.969106 -1.542291 1.055130 14 6 0 -2.989269 0.160690 -0.898880 15 1 0 -3.362076 0.621305 -0.001200 16 1 0 -3.722236 -0.362385 -1.485024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075630 0.000000 3 H 1.074437 1.816341 0.000000 4 C 2.373465 2.785504 2.766844 0.000000 5 H 2.766844 3.304243 2.739037 1.074437 0.000000 6 H 2.785504 2.781608 3.304243 1.075630 1.816341 7 C 2.763100 3.351033 3.346286 1.382309 2.142909 8 H 3.052236 3.882291 3.422055 2.117599 2.476753 9 C 1.382309 2.126306 2.142909 2.763100 3.346286 10 H 2.117599 3.067469 2.476753 3.052236 3.422055 11 C 2.416705 2.661871 3.384599 3.387300 4.237513 12 H 3.384599 3.708854 4.262454 4.237513 5.066640 13 H 2.661871 2.453165 3.708854 3.699676 4.623259 14 C 3.387300 3.699676 4.237513 2.416705 3.384599 15 H 3.699676 3.708822 4.623259 2.661871 3.708854 16 H 4.237513 4.623259 5.066640 3.384599 4.262454 6 7 8 9 10 6 H 0.000000 7 C 2.126306 0.000000 8 H 3.067469 1.076273 0.000000 9 C 3.351033 2.411641 2.463331 0.000000 10 H 3.882291 2.463331 2.035808 1.076273 0.000000 11 C 3.699676 2.763100 3.052236 1.382309 2.117599 12 H 4.623259 3.346286 3.422055 2.142909 2.476753 13 H 3.708822 3.351033 3.882291 2.126306 3.067469 14 C 2.661871 1.382309 2.117599 2.763100 3.052236 15 H 2.453165 2.126306 3.067469 3.351033 3.882291 16 H 3.708854 2.142909 2.476753 3.346286 3.422055 11 12 13 14 15 11 C 0.000000 12 H 1.074437 0.000000 13 H 1.075630 1.816341 0.000000 14 C 2.373465 2.766844 2.785504 0.000000 15 H 2.785504 3.304243 2.781608 1.075630 0.000000 16 H 2.766844 2.739037 3.304243 1.074437 1.816341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208353 1.186733 -0.203611 2 1 0 1.226582 1.390804 -1.259548 3 1 0 2.131227 1.369519 0.315336 4 6 0 1.208353 -1.186733 -0.203611 5 1 0 2.131227 -1.369519 0.315336 6 1 0 1.226582 -1.390804 -1.259548 7 6 0 0.000000 -1.205821 0.467431 8 1 0 0.000000 -1.017904 1.527171 9 6 0 0.000000 1.205821 0.467431 10 1 0 0.000000 1.017904 1.527171 11 6 0 -1.208353 1.186733 -0.203611 12 1 0 -2.131227 1.369519 0.315336 13 1 0 -1.226582 1.390804 -1.259548 14 6 0 -1.208353 -1.186733 -0.203611 15 1 0 -1.226582 -1.390804 -1.259548 16 1 0 -2.131227 -1.369519 0.315336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4650224 3.6445154 2.3571247 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 227.2660543260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.566097570 A.U. after 10 cycles Convg = 0.7344D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008538939 -0.003260957 -0.011600503 2 1 -0.001504227 0.001834516 -0.001626144 3 1 -0.003827482 0.004532397 -0.003540588 4 6 -0.002384342 -0.012820425 -0.006933297 5 1 0.002969764 -0.006025251 0.001613958 6 1 0.001297879 -0.002517782 0.000498773 7 6 -0.027546426 0.041117667 0.002119920 8 1 -0.006072922 0.009298211 -0.002751425 9 6 0.017495465 -0.028842481 0.036276469 10 1 0.005263118 -0.008309201 0.005845017 11 6 0.007038593 0.007136213 -0.010846736 12 1 -0.002482470 0.005430121 -0.003475505 13 1 -0.001009041 0.002165026 -0.001602183 14 6 0.013193190 -0.002423255 -0.006179529 15 1 0.001793065 -0.002187272 0.000522734 16 1 0.004314777 -0.005127527 0.001679041 ------------------------------------------------------------------- Cartesian Forces: Max 0.041117667 RMS 0.011425681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019214634 RMS 0.007737397 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.04537 0.01401 0.01784 0.02004 0.02385 Eigenvalues --- 0.03642 0.00648 0.04587 0.05810 0.05822 Eigenvalues --- 0.05944 0.06067 0.06707 0.07523 0.07533 Eigenvalues --- 0.07706 0.07806 0.07813 0.07994 0.08412 Eigenvalues --- 0.09015 0.09681 0.13044 0.15530 0.15562 Eigenvalues --- 0.16328 0.17699 0.33730 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.39236 0.40118 0.41280 Eigenvalues --- 0.43610 0.541091000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.44620 -0.00004 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00004 0.00000 0.00004 0.00000 R11 R12 R13 R14 R15 1 0.00004 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44620 0.03067 0.03985 0.04011 -0.11698 A5 A6 A7 A8 A9 1 -0.00206 -0.08541 -0.11698 0.03985 -0.08541 A10 A11 A12 A13 A14 1 0.03067 -0.00206 0.04011 -0.00988 0.00000 A15 A16 A17 A18 A19 1 0.00988 -0.00988 0.00000 0.00988 0.00206 A20 A21 A22 A23 A24 1 -0.04011 -0.03067 -0.04011 0.00206 -0.03067 A25 A26 A27 A28 A29 1 0.08541 0.11698 -0.03985 0.08541 -0.03985 A30 D1 D2 D3 D4 1 0.11698 0.00795 0.00000 -0.02651 0.00000 D5 D6 D7 D8 D9 1 -0.00795 -0.03446 0.03446 0.02651 0.00000 D10 D11 D12 D13 D14 1 0.05111 0.04985 0.23892 0.23766 0.04870 D15 D16 D17 D18 D19 1 0.04744 -0.04870 -0.04744 -0.23892 -0.23766 D20 D21 D22 D23 D24 1 -0.05111 -0.04985 -0.04985 -0.23766 -0.05111 D25 D26 D27 D28 D29 1 -0.23892 0.23766 0.04985 0.23892 0.05111 D30 D31 D32 D33 D34 1 -0.04744 -0.04870 0.04744 0.04870 0.00000 D35 D36 D37 D38 D39 1 0.02651 0.03446 -0.03446 -0.00795 0.00000 D40 D41 D42 1 -0.02651 0.00000 0.00795 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9134 Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 0.00000 0.00000 0.04537 2 R2 -0.00415 0.00000 -0.02938 0.01401 3 R3 0.57292 0.44620 0.00000 0.01784 4 R4 -0.06587 -0.00004 0.00000 0.02004 5 R5 -0.00415 0.00000 -0.01026 0.02385 6 R6 -0.00345 0.00000 0.00000 0.03642 7 R7 -0.06587 -0.00004 0.00000 0.00648 8 R8 0.00000 0.00000 0.00000 0.04587 9 R9 0.06587 0.00004 0.00000 0.05810 10 R10 0.00000 0.00000 0.00000 0.05822 11 R11 0.06587 0.00004 -0.01583 0.05944 12 R12 0.00415 0.00000 0.00000 0.06067 13 R13 0.00345 0.00000 0.00000 0.06707 14 R14 0.00345 0.00000 0.00000 0.07523 15 R15 0.00415 0.00000 -0.00668 0.07533 16 R16 -0.57292 -0.44620 0.00000 0.07706 17 A1 0.01911 0.03067 0.00000 0.07806 18 A2 -0.01100 0.03985 0.00482 0.07813 19 A3 0.02001 0.04011 0.00000 0.07994 20 A4 -0.04074 -0.11698 0.00000 0.08412 21 A5 0.02932 -0.00206 0.00605 0.09015 22 A6 -0.10933 -0.08541 0.00000 0.09681 23 A7 -0.04074 -0.11698 0.00000 0.13044 24 A8 -0.01100 0.03985 0.00000 0.15530 25 A9 -0.10933 -0.08541 0.00000 0.15562 26 A10 0.01911 0.03067 -0.02322 0.16328 27 A11 0.02932 -0.00206 0.00000 0.17699 28 A12 0.02001 0.04011 0.01428 0.33730 29 A13 0.01293 -0.00988 -0.00200 0.36028 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.01293 0.00988 0.00000 0.36030 32 A16 0.01293 -0.00988 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.01293 0.00988 0.00000 0.36063 35 A19 -0.02932 0.00206 0.00000 0.36063 36 A20 -0.02001 -0.04011 -0.00268 0.36067 37 A21 -0.01911 -0.03067 0.00000 0.36367 38 A22 -0.02001 -0.04011 0.00000 0.39236 39 A23 -0.02932 0.00206 -0.00264 0.40118 40 A24 -0.01911 -0.03067 0.00000 0.41280 41 A25 0.10933 0.08541 0.00000 0.43610 42 A26 0.04074 0.11698 -0.05642 0.54109 43 A27 0.01100 -0.03985 0.000001000.00000 44 A28 0.10933 0.08541 0.000001000.00000 45 A29 0.01100 -0.03985 0.000001000.00000 46 A30 0.04074 0.11698 0.000001000.00000 47 D1 0.00424 0.00795 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00614 -0.02651 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00424 -0.00795 0.000001000.00000 52 D6 0.00190 -0.03446 0.000001000.00000 53 D7 -0.00190 0.03446 0.000001000.00000 54 D8 -0.00614 0.02651 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01397 0.05111 0.000001000.00000 57 D11 -0.01232 0.04985 0.000001000.00000 58 D12 0.17006 0.23892 0.000001000.00000 59 D13 0.17171 0.23766 0.000001000.00000 60 D14 0.05906 0.04870 0.000001000.00000 61 D15 0.06072 0.04744 0.000001000.00000 62 D16 -0.05906 -0.04870 0.000001000.00000 63 D17 -0.06072 -0.04744 0.000001000.00000 64 D18 -0.17006 -0.23892 0.000001000.00000 65 D19 -0.17171 -0.23766 0.000001000.00000 66 D20 0.01397 -0.05111 0.000001000.00000 67 D21 0.01232 -0.04985 0.000001000.00000 68 D22 0.01232 -0.04985 0.000001000.00000 69 D23 -0.17171 -0.23766 0.000001000.00000 70 D24 0.01397 -0.05111 0.000001000.00000 71 D25 -0.17006 -0.23892 0.000001000.00000 72 D26 0.17171 0.23766 0.000001000.00000 73 D27 -0.01232 0.04985 0.000001000.00000 74 D28 0.17006 0.23892 0.000001000.00000 75 D29 -0.01397 0.05111 0.000001000.00000 76 D30 -0.06072 -0.04744 0.000001000.00000 77 D31 -0.05906 -0.04870 0.000001000.00000 78 D32 0.06072 0.04744 0.000001000.00000 79 D33 0.05906 0.04870 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00614 0.02651 0.000001000.00000 82 D36 -0.00190 0.03446 0.000001000.00000 83 D37 0.00190 -0.03446 0.000001000.00000 84 D38 -0.00424 -0.00795 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00614 -0.02651 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00424 0.00795 0.000001000.00000 RFO step: Lambda0=4.537100864D-02 Lambda=-3.28163306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.04393512 RMS(Int)= 0.00117262 Iteration 2 RMS(Cart)= 0.00159900 RMS(Int)= 0.00031271 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00031271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 -0.00112 0.00000 -0.00135 -0.00135 2.03130 R2 2.03039 -0.00136 0.00000 -0.00140 -0.00140 2.02899 R3 4.48520 0.01242 0.00000 -0.09103 -0.09103 4.39417 R4 2.61219 -0.01422 0.00000 -0.00336 -0.00336 2.60883 R5 2.03039 -0.00136 0.00000 -0.00140 -0.00140 2.02899 R6 2.03265 -0.00112 0.00000 -0.00135 -0.00135 2.03130 R7 2.61219 -0.01422 0.00000 -0.00336 -0.00336 2.60883 R8 2.03386 -0.00362 0.00000 0.00094 0.00094 2.03480 R9 2.61219 -0.01422 0.00000 -0.00336 -0.00336 2.60883 R10 2.03386 -0.00362 0.00000 0.00094 0.00094 2.03480 R11 2.61219 -0.01422 0.00000 -0.00336 -0.00336 2.60883 R12 2.03039 -0.00136 0.00000 -0.00140 -0.00140 2.02899 R13 2.03265 -0.00112 0.00000 -0.00135 -0.00135 2.03130 R14 2.03265 -0.00112 0.00000 -0.00135 -0.00135 2.03130 R15 2.03039 -0.00136 0.00000 -0.00140 -0.00140 2.02899 R16 4.48520 0.01242 0.00000 -0.09103 -0.09103 4.39417 A1 2.01232 0.00238 0.00000 0.00520 0.00463 2.01695 A2 1.76168 -0.01409 0.00000 -0.04670 -0.04689 1.71479 A3 2.08146 -0.00067 0.00000 -0.00146 -0.00091 2.08055 A4 1.74175 0.00152 0.00000 -0.01139 -0.01186 1.72989 A5 2.11067 -0.00112 0.00000 0.00143 0.00135 2.11202 A6 1.58461 0.01056 0.00000 0.04399 0.04449 1.62910 A7 1.74175 0.00152 0.00000 -0.01139 -0.01186 1.72989 A8 1.76168 -0.01409 0.00000 -0.04670 -0.04689 1.71479 A9 1.58461 0.01056 0.00000 0.04399 0.04449 1.62910 A10 2.01232 0.00238 0.00000 0.00520 0.00463 2.01695 A11 2.11067 -0.00112 0.00000 0.00143 0.00135 2.11202 A12 2.08146 -0.00067 0.00000 -0.00146 -0.00091 2.08055 A13 2.06642 -0.00422 0.00000 0.00153 0.00107 2.06749 A14 2.12739 0.00662 0.00000 -0.01385 -0.01422 2.11317 A15 2.06642 -0.00422 0.00000 0.00153 0.00107 2.06749 A16 2.06642 -0.00422 0.00000 0.00153 0.00107 2.06749 A17 2.12739 0.00662 0.00000 -0.01385 -0.01422 2.11317 A18 2.06642 -0.00422 0.00000 0.00153 0.00107 2.06749 A19 2.11067 -0.00112 0.00000 0.00143 0.00135 2.11202 A20 2.08146 -0.00067 0.00000 -0.00146 -0.00091 2.08055 A21 2.01232 0.00238 0.00000 0.00520 0.00463 2.01695 A22 2.08146 -0.00067 0.00000 -0.00146 -0.00091 2.08055 A23 2.11067 -0.00112 0.00000 0.00143 0.00135 2.11202 A24 2.01232 0.00238 0.00000 0.00520 0.00463 2.01695 A25 1.58461 0.01056 0.00000 0.04400 0.04449 1.62910 A26 1.74175 0.00152 0.00000 -0.01139 -0.01186 1.72989 A27 1.76168 -0.01409 0.00000 -0.04670 -0.04689 1.71479 A28 1.58461 0.01056 0.00000 0.04400 0.04449 1.62910 A29 1.76168 -0.01409 0.00000 -0.04670 -0.04689 1.71479 A30 1.74175 0.00152 0.00000 -0.01139 -0.01186 1.72989 D1 2.06578 -0.00123 0.00000 -0.01207 -0.01152 2.05426 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09499 0.00005 0.00000 -0.00271 -0.00214 -2.09713 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06578 0.00123 0.00000 0.01207 0.01152 -2.05426 D6 2.12241 0.00128 0.00000 0.00936 0.00938 2.13179 D7 -2.12241 -0.00128 0.00000 -0.00936 -0.00938 -2.13179 D8 2.09499 -0.00005 0.00000 0.00271 0.00214 2.09713 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.12187 -0.00074 0.00000 -0.00335 -0.00321 -3.12509 D11 0.25203 0.00895 0.00000 0.05011 0.05009 0.30212 D12 -0.41558 0.00140 0.00000 0.01147 0.01141 -0.40417 D13 2.95833 0.01109 0.00000 0.06492 0.06471 3.02304 D14 1.36334 0.00953 0.00000 0.02537 0.02535 1.38869 D15 -1.54594 0.01921 0.00000 0.07883 0.07865 -1.46729 D16 -1.36334 -0.00953 0.00000 -0.02537 -0.02535 -1.38869 D17 1.54594 -0.01921 0.00000 -0.07883 -0.07865 1.46729 D18 0.41558 -0.00140 0.00000 -0.01147 -0.01141 0.40417 D19 -2.95833 -0.01109 0.00000 -0.06492 -0.06471 -3.02304 D20 3.12187 0.00074 0.00000 0.00335 0.00321 3.12509 D21 -0.25203 -0.00895 0.00000 -0.05011 -0.05009 -0.30212 D22 0.25203 0.00895 0.00000 0.05011 0.05009 0.30212 D23 2.95833 0.01109 0.00000 0.06492 0.06471 3.02304 D24 -3.12187 -0.00074 0.00000 -0.00335 -0.00321 -3.12509 D25 -0.41558 0.00140 0.00000 0.01146 0.01141 -0.40417 D26 -2.95833 -0.01109 0.00000 -0.06492 -0.06471 -3.02304 D27 -0.25203 -0.00895 0.00000 -0.05011 -0.05009 -0.30212 D28 0.41558 -0.00140 0.00000 -0.01146 -0.01141 0.40417 D29 3.12187 0.00074 0.00000 0.00335 0.00321 3.12509 D30 -1.54594 0.01921 0.00000 0.07882 0.07865 -1.46729 D31 1.36334 0.00953 0.00000 0.02537 0.02535 1.38869 D32 1.54594 -0.01921 0.00000 -0.07882 -0.07865 1.46729 D33 -1.36334 -0.00953 0.00000 -0.02537 -0.02535 -1.38869 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09499 0.00005 0.00000 -0.00271 -0.00214 -2.09713 D36 2.12241 0.00128 0.00000 0.00936 0.00938 2.13179 D37 -2.12241 -0.00128 0.00000 -0.00936 -0.00938 -2.13179 D38 2.06578 -0.00123 0.00000 -0.01207 -0.01152 2.05426 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09499 -0.00005 0.00000 0.00271 0.00214 2.09713 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.06578 0.00123 0.00000 0.01207 0.01152 -2.05426 Item Value Threshold Converged? Maximum Force 0.019215 0.000450 NO RMS Force 0.007737 0.000300 NO Maximum Displacement 0.131240 0.001800 NO RMS Displacement 0.044053 0.001200 NO Predicted change in Energy=-1.253617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191210 -0.330621 0.087313 2 1 0 0.024507 -0.127381 1.129594 3 1 0 1.172830 -0.096260 -0.279189 4 6 0 -0.973249 1.478045 -0.795730 5 1 0 -0.161997 1.977025 -1.291426 6 1 0 -1.294438 1.921236 0.129400 7 6 0 -1.849374 0.674652 -1.497748 8 1 0 -1.520389 0.249385 -2.430671 9 6 0 -0.604347 -1.259155 -0.553608 10 1 0 -0.416830 -1.464689 -1.593811 11 6 0 -1.806705 -1.664122 -0.009363 12 1 0 -2.372658 -2.462684 -0.450749 13 1 0 -2.000182 -1.478753 1.031623 14 6 0 -2.971164 0.144544 -0.892405 15 1 0 -3.319128 0.569864 0.031429 16 1 0 -3.707485 -0.389399 -1.462986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074917 0.000000 3 H 1.073697 1.817769 0.000000 4 C 2.325296 2.698107 2.711255 0.000000 5 H 2.711255 3.213199 2.665502 1.073697 0.000000 6 H 2.698107 2.633788 3.213199 1.074917 1.817769 7 C 2.772539 3.325299 3.348568 1.380531 2.141492 8 H 3.099391 3.899249 3.464358 2.117073 2.475449 9 C 1.380531 2.123567 2.141492 2.772539 3.348568 10 H 2.117073 3.065959 2.475449 3.099391 3.464358 11 C 2.404004 2.648043 3.377665 3.344583 4.196034 12 H 3.377665 3.701016 4.266132 4.196034 5.030386 13 H 2.648043 2.436221 3.701016 3.624426 4.551691 14 C 3.344583 3.624426 4.196034 2.404004 3.377665 15 H 3.624426 3.587758 4.551691 2.648043 3.701016 16 H 4.196034 4.551691 5.030386 3.377665 4.266132 6 7 8 9 10 6 H 0.000000 7 C 2.123567 0.000000 8 H 3.065959 1.076767 0.000000 9 C 3.325299 2.486182 2.576469 0.000000 10 H 3.899249 2.576469 2.203686 1.076767 0.000000 11 C 3.624426 2.772539 3.099391 1.380531 2.117073 12 H 4.551691 3.348568 3.464358 2.141492 2.475449 13 H 3.587758 3.325299 3.899249 2.123567 3.065959 14 C 2.648043 1.380531 2.117073 2.772539 3.099391 15 H 2.436221 2.123567 3.065959 3.325299 3.899249 16 H 3.701016 2.141492 2.475449 3.348568 3.464358 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.074917 1.817769 0.000000 14 C 2.325296 2.711255 2.698107 0.000000 15 H 2.698107 3.213199 2.633788 1.074917 0.000000 16 H 2.711255 2.665502 3.213199 1.073697 1.817769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202002 1.162648 -0.203202 2 1 0 1.218110 1.316894 -1.266873 3 1 0 2.133066 1.332751 0.303760 4 6 0 1.202002 -1.162648 -0.203202 5 1 0 2.133066 -1.332751 0.303760 6 1 0 1.218110 -1.316894 -1.266873 7 6 0 0.000000 -1.243091 0.471028 8 1 0 0.000000 -1.101843 1.538491 9 6 0 0.000000 1.243091 0.471028 10 1 0 0.000000 1.101843 1.538491 11 6 0 -1.202002 1.162648 -0.203202 12 1 0 -2.133066 1.332751 0.303760 13 1 0 -1.218110 1.316894 -1.266873 14 6 0 -1.202002 -1.162648 -0.203202 15 1 0 -1.218110 -1.316894 -1.266873 16 1 0 -2.133066 -1.332751 0.303760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4887740 3.6759665 2.3811220 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 227.8603872217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.578655928 A.U. after 10 cycles Convg = 0.7408D-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 -0.006154397 -0.000044479 -0.011496605 2 1 -0.000503668 0.001026018 -0.000937770 3 1 -0.002521476 0.002886822 -0.002530997 4 6 0.001270438 -0.011576912 -0.005866141 5 1 0.001954780 -0.004065806 0.000863475 6 1 0.000904931 -0.001161852 0.000130411 7 6 -0.020591372 0.030433701 0.005755584 8 1 -0.005097834 0.007786253 -0.002047471 9 6 0.011256170 -0.019032668 0.029906483 10 1 0.004303530 -0.006816173 0.005081851 11 6 0.003156642 0.006170142 -0.011046061 12 1 -0.001530823 0.003548030 -0.002483061 13 1 -0.000691214 0.000900841 -0.000946845 14 6 0.010581477 -0.005362291 -0.005415598 15 1 0.000717385 -0.001287029 0.000121336 16 1 0.002945433 -0.003404598 0.000911411 ------------------------------------------------------------------- Cartesian Forces: Max 0.030433701 RMS 0.008805337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014830047 RMS 0.005751142 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.04479 0.01602 0.01726 0.02031 0.02633 Eigenvalues --- 0.03786 0.00636 0.04790 0.05777 0.05846 Eigenvalues --- 0.06128 0.06215 0.06897 0.07385 0.07476 Eigenvalues --- 0.07714 0.07732 0.07847 0.07877 0.08613 Eigenvalues --- 0.09312 0.09355 0.13573 0.15306 0.15336 Eigenvalues --- 0.16197 0.17902 0.33651 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.39247 0.40156 0.41245 Eigenvalues --- 0.43581 0.536361000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.43001 -0.00012 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00012 0.00000 0.00012 0.00000 R11 R12 R13 R14 R15 1 0.00012 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43001 0.03400 0.04425 0.04442 -0.11715 A5 A6 A7 A8 A9 1 -0.01430 -0.08255 -0.11715 0.04425 -0.08255 A10 A11 A12 A13 A14 1 0.03400 -0.01430 0.04442 -0.01233 0.00000 A15 A16 A17 A18 A19 1 0.01233 -0.01233 0.00000 0.01233 0.01430 A20 A21 A22 A23 A24 1 -0.04442 -0.03400 -0.04442 0.01430 -0.03400 A25 A26 A27 A28 A29 1 0.08255 0.11715 -0.04425 0.08255 -0.04425 A30 D1 D2 D3 D4 1 0.11715 0.01778 0.00000 -0.03546 0.00000 D5 D6 D7 D8 D9 1 -0.01778 -0.05324 0.05324 0.03546 0.00000 D10 D11 D12 D13 D14 1 0.05921 0.05725 0.24169 0.23973 0.04835 D15 D16 D17 D18 D19 1 0.04638 -0.04835 -0.04638 -0.24169 -0.23973 D20 D21 D22 D23 D24 1 -0.05921 -0.05725 -0.05725 -0.23973 -0.05921 D25 D26 D27 D28 D29 1 -0.24169 0.23973 0.05725 0.24169 0.05921 D30 D31 D32 D33 D34 1 -0.04638 -0.04835 0.04638 0.04835 0.00000 D35 D36 D37 D38 D39 1 0.03546 0.05324 -0.05324 -0.01778 0.00000 D40 D41 D42 1 -0.03546 0.00000 0.01778 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8944 Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 0.00000 0.00000 0.04479 2 R2 -0.00415 0.00000 -0.02293 0.01602 3 R3 0.57339 0.43001 0.00000 0.01726 4 R4 -0.06583 -0.00012 0.00000 0.02031 5 R5 -0.00415 0.00000 -0.01450 0.02633 6 R6 -0.00345 0.00000 0.00000 0.03786 7 R7 -0.06583 -0.00012 0.00000 0.00636 8 R8 0.00000 0.00000 0.00000 0.04790 9 R9 0.06583 0.00012 0.00000 0.05777 10 R10 0.00000 0.00000 0.00000 0.05846 11 R11 0.06583 0.00012 -0.01277 0.06128 12 R12 0.00415 0.00000 0.00000 0.06215 13 R13 0.00345 0.00000 0.00000 0.06897 14 R14 0.00345 0.00000 -0.00709 0.07385 15 R15 0.00415 0.00000 0.00000 0.07476 16 R16 -0.57339 -0.43001 0.00000 0.07714 17 A1 0.01745 0.03400 0.00000 0.07732 18 A2 -0.01138 0.04425 0.00075 0.07847 19 A3 0.01819 0.04442 0.00000 0.07877 20 A4 -0.04088 -0.11715 0.00000 0.08613 21 A5 0.03059 -0.01430 0.00552 0.09312 22 A6 -0.10861 -0.08255 0.00000 0.09355 23 A7 -0.04088 -0.11715 0.00000 0.13573 24 A8 -0.01138 0.04425 0.00000 0.15306 25 A9 -0.10861 -0.08255 0.00000 0.15336 26 A10 0.01745 0.03400 -0.01592 0.16197 27 A11 0.03059 -0.01430 0.00000 0.17902 28 A12 0.01819 0.04442 0.01114 0.33651 29 A13 0.01276 -0.01233 -0.00113 0.36028 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.01276 0.01233 0.00000 0.36030 32 A16 0.01276 -0.01233 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.01276 0.01233 0.00000 0.36063 35 A19 -0.03059 0.01430 0.00000 0.36063 36 A20 -0.01819 -0.04442 -0.00165 0.36067 37 A21 -0.01745 -0.03400 0.00000 0.36367 38 A22 -0.01819 -0.04442 0.00000 0.39247 39 A23 -0.03059 0.01430 -0.00376 0.40156 40 A24 -0.01745 -0.03400 0.00000 0.41245 41 A25 0.10861 0.08255 0.00000 0.43581 42 A26 0.04088 0.11715 -0.03918 0.53636 43 A27 0.01138 -0.04425 0.000001000.00000 44 A28 0.10861 0.08255 0.000001000.00000 45 A29 0.01138 -0.04425 0.000001000.00000 46 A30 0.04088 0.11715 0.000001000.00000 47 D1 0.00513 0.01778 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00504 -0.03546 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00513 -0.01778 0.000001000.00000 52 D6 -0.00009 -0.05324 0.000001000.00000 53 D7 0.00009 0.05324 0.000001000.00000 54 D8 -0.00504 0.03546 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01427 0.05921 0.000001000.00000 57 D11 -0.01223 0.05725 0.000001000.00000 58 D12 0.16973 0.24169 0.000001000.00000 59 D13 0.17176 0.23973 0.000001000.00000 60 D14 0.05899 0.04835 0.000001000.00000 61 D15 0.06102 0.04638 0.000001000.00000 62 D16 -0.05899 -0.04835 0.000001000.00000 63 D17 -0.06102 -0.04638 0.000001000.00000 64 D18 -0.16973 -0.24169 0.000001000.00000 65 D19 -0.17176 -0.23973 0.000001000.00000 66 D20 0.01427 -0.05921 0.000001000.00000 67 D21 0.01223 -0.05725 0.000001000.00000 68 D22 0.01223 -0.05725 0.000001000.00000 69 D23 -0.17176 -0.23973 0.000001000.00000 70 D24 0.01427 -0.05921 0.000001000.00000 71 D25 -0.16973 -0.24169 0.000001000.00000 72 D26 0.17176 0.23973 0.000001000.00000 73 D27 -0.01223 0.05725 0.000001000.00000 74 D28 0.16973 0.24169 0.000001000.00000 75 D29 -0.01427 0.05921 0.000001000.00000 76 D30 -0.06102 -0.04638 0.000001000.00000 77 D31 -0.05899 -0.04835 0.000001000.00000 78 D32 0.06102 0.04638 0.000001000.00000 79 D33 0.05899 0.04835 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00504 0.03546 0.000001000.00000 82 D36 0.00009 0.05324 0.000001000.00000 83 D37 -0.00009 -0.05324 0.000001000.00000 84 D38 -0.00513 -0.01778 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00504 -0.03546 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00513 0.01778 0.000001000.00000 RFO step: Lambda0=4.478858488D-02 Lambda=-2.43366005D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.04376020 RMS(Int)= 0.00106666 Iteration 2 RMS(Cart)= 0.00159923 RMS(Int)= 0.00022746 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00022746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 -0.00064 0.00000 -0.00073 -0.00073 2.03057 R2 2.02899 -0.00081 0.00000 -0.00087 -0.00087 2.02812 R3 4.39417 0.00730 0.00000 -0.10038 -0.10038 4.29379 R4 2.60883 -0.00921 0.00000 -0.00124 -0.00124 2.60759 R5 2.02899 -0.00081 0.00000 -0.00087 -0.00087 2.02812 R6 2.03130 -0.00064 0.00000 -0.00073 -0.00073 2.03057 R7 2.60883 -0.00921 0.00000 -0.00124 -0.00124 2.60759 R8 2.03480 -0.00286 0.00000 0.00043 0.00043 2.03523 R9 2.60883 -0.00921 0.00000 -0.00124 -0.00124 2.60759 R10 2.03480 -0.00286 0.00000 0.00043 0.00043 2.03523 R11 2.60883 -0.00921 0.00000 -0.00124 -0.00124 2.60759 R12 2.02899 -0.00081 0.00000 -0.00087 -0.00087 2.02812 R13 2.03130 -0.00064 0.00000 -0.00073 -0.00073 2.03057 R14 2.03130 -0.00064 0.00000 -0.00073 -0.00073 2.03057 R15 2.02899 -0.00081 0.00000 -0.00087 -0.00087 2.02812 R16 4.39417 0.00730 0.00000 -0.10038 -0.10038 4.29379 A1 2.01695 0.00141 0.00000 0.00216 0.00180 2.01874 A2 1.71479 -0.01055 0.00000 -0.04447 -0.04450 1.67029 A3 2.08055 -0.00022 0.00000 -0.00098 -0.00040 2.08015 A4 1.72989 0.00166 0.00000 -0.00395 -0.00411 1.72579 A5 2.11202 -0.00097 0.00000 -0.00024 -0.00045 2.11158 A6 1.62910 0.00789 0.00000 0.04404 0.04399 1.67309 A7 1.72989 0.00166 0.00000 -0.00395 -0.00411 1.72579 A8 1.71479 -0.01055 0.00000 -0.04447 -0.04450 1.67029 A9 1.62910 0.00789 0.00000 0.04404 0.04399 1.67309 A10 2.01695 0.00141 0.00000 0.00216 0.00180 2.01874 A11 2.11202 -0.00097 0.00000 -0.00024 -0.00045 2.11158 A12 2.08055 -0.00022 0.00000 -0.00098 -0.00040 2.08015 A13 2.06749 -0.00384 0.00000 -0.00246 -0.00273 2.06476 A14 2.11317 0.00605 0.00000 -0.00562 -0.00590 2.10727 A15 2.06749 -0.00384 0.00000 -0.00246 -0.00273 2.06476 A16 2.06749 -0.00384 0.00000 -0.00246 -0.00273 2.06476 A17 2.11317 0.00605 0.00000 -0.00562 -0.00590 2.10727 A18 2.06749 -0.00384 0.00000 -0.00246 -0.00273 2.06476 A19 2.11202 -0.00097 0.00000 -0.00024 -0.00045 2.11158 A20 2.08055 -0.00022 0.00000 -0.00098 -0.00040 2.08015 A21 2.01695 0.00141 0.00000 0.00216 0.00180 2.01874 A22 2.08055 -0.00022 0.00000 -0.00098 -0.00040 2.08015 A23 2.11202 -0.00097 0.00000 -0.00024 -0.00045 2.11158 A24 2.01695 0.00141 0.00000 0.00216 0.00180 2.01874 A25 1.62910 0.00789 0.00000 0.04403 0.04399 1.67309 A26 1.72989 0.00166 0.00000 -0.00395 -0.00411 1.72579 A27 1.71479 -0.01055 0.00000 -0.04447 -0.04450 1.67029 A28 1.62910 0.00789 0.00000 0.04403 0.04399 1.67309 A29 1.71479 -0.01055 0.00000 -0.04447 -0.04450 1.67029 A30 1.72989 0.00166 0.00000 -0.00395 -0.00411 1.72579 D1 2.05426 -0.00083 0.00000 -0.01017 -0.00981 2.04446 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09713 0.00024 0.00000 -0.00113 -0.00057 -2.09770 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05426 0.00083 0.00000 0.01017 0.00981 -2.04446 D6 2.13179 0.00107 0.00000 0.00904 0.00924 2.14103 D7 -2.13179 -0.00107 0.00000 -0.00904 -0.00924 -2.14103 D8 2.09713 -0.00024 0.00000 0.00113 0.00057 2.09770 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.12509 0.00003 0.00000 0.00958 0.00961 -3.11548 D11 0.30212 0.00717 0.00000 0.05190 0.05192 0.35403 D12 -0.40417 0.00095 0.00000 0.01264 0.01262 -0.39155 D13 3.02304 0.00809 0.00000 0.05496 0.05493 3.07796 D14 1.38869 0.00769 0.00000 0.03564 0.03566 1.42435 D15 -1.46729 0.01483 0.00000 0.07796 0.07796 -1.38932 D16 -1.38869 -0.00769 0.00000 -0.03564 -0.03566 -1.42435 D17 1.46729 -0.01483 0.00000 -0.07796 -0.07796 1.38932 D18 0.40417 -0.00095 0.00000 -0.01264 -0.01262 0.39155 D19 -3.02304 -0.00809 0.00000 -0.05496 -0.05493 -3.07796 D20 3.12509 -0.00003 0.00000 -0.00958 -0.00961 3.11548 D21 -0.30212 -0.00717 0.00000 -0.05190 -0.05192 -0.35403 D22 0.30212 0.00717 0.00000 0.05190 0.05192 0.35403 D23 3.02304 0.00809 0.00000 0.05496 0.05493 3.07796 D24 -3.12509 0.00003 0.00000 0.00958 0.00961 -3.11548 D25 -0.40417 0.00095 0.00000 0.01264 0.01262 -0.39155 D26 -3.02304 -0.00809 0.00000 -0.05496 -0.05493 -3.07796 D27 -0.30212 -0.00717 0.00000 -0.05190 -0.05192 -0.35403 D28 0.40417 -0.00095 0.00000 -0.01264 -0.01262 0.39155 D29 3.12509 -0.00003 0.00000 -0.00958 -0.00961 3.11548 D30 -1.46729 0.01483 0.00000 0.07796 0.07796 -1.38932 D31 1.38869 0.00769 0.00000 0.03564 0.03566 1.42435 D32 1.46729 -0.01483 0.00000 -0.07796 -0.07796 1.38932 D33 -1.38869 -0.00769 0.00000 -0.03564 -0.03566 -1.42435 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09713 0.00024 0.00000 -0.00113 -0.00057 -2.09770 D36 2.13179 0.00107 0.00000 0.00904 0.00924 2.14103 D37 -2.13179 -0.00107 0.00000 -0.00904 -0.00924 -2.14103 D38 2.05426 -0.00083 0.00000 -0.01017 -0.00981 2.04446 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09713 -0.00024 0.00000 0.00113 0.00057 2.09770 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.05426 0.00083 0.00000 0.01017 0.00981 -2.04446 Item Value Threshold Converged? Maximum Force 0.014830 0.000450 NO RMS Force 0.005751 0.000300 NO Maximum Displacement 0.133458 0.001800 NO RMS Displacement 0.043735 0.001200 NO Predicted change in Energy=-9.563784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176638 -0.312453 0.073800 2 1 0 -0.011603 -0.068310 1.103157 3 1 0 1.157377 -0.071297 -0.289281 4 6 0 -0.961219 1.454895 -0.789070 5 1 0 -0.146413 1.953782 -1.277983 6 1 0 -1.256364 1.865082 0.159220 7 6 0 -1.867108 0.701947 -1.507743 8 1 0 -1.564555 0.318227 -2.467503 9 6 0 -0.588121 -1.284607 -0.537851 10 1 0 -0.371206 -1.535312 -1.562552 11 6 0 -1.816995 -1.643096 -0.022668 12 1 0 -2.389107 -2.438385 -0.460889 13 1 0 -2.039107 -1.421560 1.005050 14 6 0 -2.954852 0.124251 -0.885538 15 1 0 -3.283867 0.511832 0.061113 16 1 0 -3.692897 -0.413306 -1.449590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074531 0.000000 3 H 1.073235 1.818079 0.000000 4 C 2.272175 2.608150 2.658477 0.000000 5 H 2.658477 3.126797 2.603525 1.073235 0.000000 6 H 2.608150 2.485649 3.126797 1.074531 1.818079 7 C 2.776182 3.294389 3.351129 1.379876 2.140251 8 H 3.144476 3.912887 3.507890 2.114986 2.470046 9 C 1.379876 2.122418 2.140251 2.776182 3.351129 10 H 2.114986 3.063889 2.470046 3.144476 3.507890 11 C 2.398852 2.647050 3.374689 3.304129 4.159831 12 H 3.374689 3.703514 4.267330 4.159831 4.998845 13 H 2.647050 2.439607 3.703514 3.557345 4.493046 14 C 3.304129 3.557345 4.159831 2.398852 3.374689 15 H 3.557345 3.482834 4.493046 2.647050 3.703514 16 H 4.159831 4.493046 4.998845 3.374689 4.267330 6 7 8 9 10 6 H 0.000000 7 C 2.122418 0.000000 8 H 3.063889 1.076995 0.000000 9 C 3.294389 2.553996 2.691850 0.000000 10 H 3.912887 2.691850 2.382986 1.076995 0.000000 11 C 3.557345 2.776182 3.144476 1.379876 2.114986 12 H 4.493046 3.351129 3.507890 2.140251 2.470046 13 H 3.482834 3.294389 3.912887 2.122418 3.063889 14 C 2.647050 1.379876 2.114986 2.776182 3.144476 15 H 2.439607 2.122418 3.063889 3.294389 3.912887 16 H 3.703514 2.140251 2.470046 3.351129 3.507890 11 12 13 14 15 11 C 0.000000 12 H 1.073235 0.000000 13 H 1.074531 1.818079 0.000000 14 C 2.272175 2.658477 2.608150 0.000000 15 H 2.608150 3.126797 2.485649 1.074531 0.000000 16 H 2.658477 2.603525 3.126797 1.073235 1.818079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199426 1.136088 -0.200493 2 1 0 1.219803 1.242825 -1.269515 3 1 0 2.133665 1.301763 0.301088 4 6 0 1.199426 -1.136088 -0.200493 5 1 0 2.133665 -1.301763 0.301088 6 1 0 1.219803 -1.242825 -1.269515 7 6 0 0.000000 -1.276998 0.467025 8 1 0 0.000000 -1.191493 1.540620 9 6 0 0.000000 1.276998 0.467025 10 1 0 0.000000 1.191493 1.540620 11 6 0 -1.199426 1.136088 -0.200493 12 1 0 -2.133665 1.301763 0.301088 13 1 0 -1.219803 1.242825 -1.269515 14 6 0 -1.199426 -1.136088 -0.200493 15 1 0 -1.219803 -1.242825 -1.269515 16 1 0 -2.133665 -1.301763 0.301088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5039434 3.7211160 2.4018179 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.4871821878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.588218214 A.U. after 10 cycles Convg = 0.6670D-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 -0.004814684 0.001592854 -0.010335668 2 1 0.000388766 0.000066811 -0.000321455 3 1 -0.001442621 0.001507458 -0.001650309 4 6 0.002772185 -0.010191254 -0.004582329 5 1 0.001082988 -0.002415379 0.000264932 6 1 0.000368089 0.000098927 -0.000337134 7 6 -0.014915862 0.021845849 0.006921632 8 1 -0.004323355 0.006588431 -0.001530754 9 6 0.006951351 -0.012118833 0.023504163 10 1 0.003559887 -0.005656011 0.004447333 11 6 0.001058483 0.005512880 -0.010051477 12 1 -0.000729374 0.001983512 -0.001615797 13 1 -0.000188381 -0.000318404 -0.000349382 14 6 0.008645352 -0.006271229 -0.004298138 15 1 -0.000209058 -0.000286288 -0.000365061 16 1 0.001796235 -0.001939325 0.000299445 ------------------------------------------------------------------- Cartesian Forces: Max 0.023504163 RMS 0.006744862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011097149 RMS 0.004191902 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04414 0.01660 0.01721 0.02054 0.02760 Eigenvalues --- 0.03903 0.00627 0.05000 0.05714 0.05860 Eigenvalues --- 0.06304 0.06400 0.06976 0.07202 0.07236 Eigenvalues --- 0.07785 0.07860 0.07864 0.07927 0.08848 Eigenvalues --- 0.09040 0.09533 0.14130 0.15119 0.15137 Eigenvalues --- 0.16041 0.18179 0.33570 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.39246 0.40154 0.41243 Eigenvalues --- 0.43520 0.533541000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.40712 -0.00013 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00013 0.00000 0.00013 0.00000 R11 R12 R13 R14 R15 1 0.00013 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.40712 0.03774 0.04941 0.05005 -0.11790 A5 A6 A7 A8 A9 1 -0.02660 -0.07847 -0.11790 0.04941 -0.07847 A10 A11 A12 A13 A14 1 0.03774 -0.02660 0.05005 -0.01415 0.00000 A15 A16 A17 A18 A19 1 0.01415 -0.01415 0.00000 0.01415 0.02660 A20 A21 A22 A23 A24 1 -0.05005 -0.03774 -0.05005 0.02660 -0.03774 A25 A26 A27 A28 A29 1 0.07847 0.11790 -0.04941 0.07847 -0.04941 A30 D1 D2 D3 D4 1 0.11790 0.02742 0.00000 -0.04606 0.00000 D5 D6 D7 D8 D9 1 -0.02742 -0.07348 0.07348 0.04606 0.00000 D10 D11 D12 D13 D14 1 0.06816 0.06556 0.24469 0.24210 0.04649 D15 D16 D17 D18 D19 1 0.04390 -0.04649 -0.04390 -0.24469 -0.24210 D20 D21 D22 D23 D24 1 -0.06816 -0.06556 -0.06556 -0.24210 -0.06816 D25 D26 D27 D28 D29 1 -0.24469 0.24210 0.06556 0.24469 0.06816 D30 D31 D32 D33 D34 1 -0.04390 -0.04649 0.04390 0.04649 0.00000 D35 D36 D37 D38 D39 1 0.04606 0.07348 -0.07348 -0.02742 0.00000 D40 D41 D42 1 -0.04606 0.00000 0.02742 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8669 Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 0.00000 0.00000 0.04414 2 R2 -0.00415 0.00000 0.00000 0.01660 3 R3 0.57434 0.40712 -0.01747 0.01721 4 R4 -0.06572 -0.00013 0.00000 0.02054 5 R5 -0.00415 0.00000 -0.01280 0.02760 6 R6 -0.00345 0.00000 0.00000 0.03903 7 R7 -0.06572 -0.00013 0.00000 0.00627 8 R8 0.00000 0.00000 0.00000 0.05000 9 R9 0.06572 0.00013 0.00000 0.05714 10 R10 0.00000 0.00000 0.00000 0.05860 11 R11 0.06572 0.00013 0.00000 0.06304 12 R12 0.00415 0.00000 -0.00895 0.06400 13 R13 0.00345 0.00000 0.00000 0.06976 14 R14 0.00345 0.00000 0.00694 0.07202 15 R15 0.00415 0.00000 0.00000 0.07236 16 R16 -0.57434 -0.40712 0.00000 0.07785 17 A1 0.01625 0.03774 0.00000 0.07860 18 A2 -0.01123 0.04941 0.00000 0.07864 19 A3 0.01686 0.05005 -0.00127 0.07927 20 A4 -0.04146 -0.11790 0.00000 0.08848 21 A5 0.03272 -0.02660 0.00000 0.09040 22 A6 -0.10812 -0.07847 0.00413 0.09533 23 A7 -0.04146 -0.11790 0.00000 0.14130 24 A8 -0.01123 0.04941 0.00000 0.15119 25 A9 -0.10812 -0.07847 0.00000 0.15137 26 A10 0.01625 0.03774 -0.01066 0.16041 27 A11 0.03272 -0.02660 0.00000 0.18179 28 A12 0.01686 0.05005 0.00835 0.33570 29 A13 0.01236 -0.01415 -0.00064 0.36028 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.01236 0.01415 0.00000 0.36030 32 A16 0.01236 -0.01415 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.01236 0.01415 0.00000 0.36063 35 A19 -0.03272 0.02660 0.00000 0.36063 36 A20 -0.01686 -0.05005 -0.00091 0.36068 37 A21 -0.01625 -0.03774 0.00000 0.36367 38 A22 -0.01686 -0.05005 0.00000 0.39246 39 A23 -0.03272 0.02660 -0.00377 0.40154 40 A24 -0.01625 -0.03774 0.00000 0.41243 41 A25 0.10812 0.07847 0.00000 0.43520 42 A26 0.04146 0.11790 -0.02705 0.53354 43 A27 0.01123 -0.04941 0.000001000.00000 44 A28 0.10812 0.07847 0.000001000.00000 45 A29 0.01123 -0.04941 0.000001000.00000 46 A30 0.04146 0.11790 0.000001000.00000 47 D1 0.00622 0.02742 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00372 -0.04606 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00622 -0.02742 0.000001000.00000 52 D6 -0.00249 -0.07348 0.000001000.00000 53 D7 0.00249 0.07348 0.000001000.00000 54 D8 -0.00372 0.04606 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01467 0.06816 0.000001000.00000 57 D11 -0.01241 0.06556 0.000001000.00000 58 D12 0.16907 0.24469 0.000001000.00000 59 D13 0.17133 0.24210 0.000001000.00000 60 D14 0.05822 0.04649 0.000001000.00000 61 D15 0.06049 0.04390 0.000001000.00000 62 D16 -0.05822 -0.04649 0.000001000.00000 63 D17 -0.06049 -0.04390 0.000001000.00000 64 D18 -0.16907 -0.24469 0.000001000.00000 65 D19 -0.17133 -0.24210 0.000001000.00000 66 D20 0.01467 -0.06816 0.000001000.00000 67 D21 0.01241 -0.06556 0.000001000.00000 68 D22 0.01241 -0.06556 0.000001000.00000 69 D23 -0.17133 -0.24210 0.000001000.00000 70 D24 0.01467 -0.06816 0.000001000.00000 71 D25 -0.16907 -0.24469 0.000001000.00000 72 D26 0.17133 0.24210 0.000001000.00000 73 D27 -0.01241 0.06556 0.000001000.00000 74 D28 0.16907 0.24469 0.000001000.00000 75 D29 -0.01467 0.06816 0.000001000.00000 76 D30 -0.06049 -0.04390 0.000001000.00000 77 D31 -0.05822 -0.04649 0.000001000.00000 78 D32 0.06049 0.04390 0.000001000.00000 79 D33 0.05822 0.04649 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00372 0.04606 0.000001000.00000 82 D36 0.00249 0.07348 0.000001000.00000 83 D37 -0.00249 -0.07348 0.000001000.00000 84 D38 -0.00622 -0.02742 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00372 -0.04606 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00622 0.02742 0.000001000.00000 RFO step: Lambda0=4.414467686D-02 Lambda=-1.66370869D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04146086 RMS(Int)= 0.00101988 Iteration 2 RMS(Cart)= 0.00157022 RMS(Int)= 0.00019884 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00019884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 -0.00036 0.00000 -0.00041 -0.00041 2.03016 R2 2.02812 -0.00042 0.00000 -0.00040 -0.00040 2.02772 R3 4.29379 0.00478 0.00000 -0.09967 -0.09967 4.19411 R4 2.60759 -0.00599 0.00000 -0.00020 -0.00020 2.60739 R5 2.02812 -0.00042 0.00000 -0.00040 -0.00040 2.02772 R6 2.03057 -0.00036 0.00000 -0.00041 -0.00041 2.03016 R7 2.60759 -0.00599 0.00000 -0.00020 -0.00020 2.60739 R8 2.03523 -0.00220 0.00000 0.00051 0.00051 2.03574 R9 2.60759 -0.00599 0.00000 -0.00020 -0.00020 2.60739 R10 2.03523 -0.00220 0.00000 0.00051 0.00051 2.03574 R11 2.60759 -0.00599 0.00000 -0.00020 -0.00020 2.60739 R12 2.02812 -0.00042 0.00000 -0.00040 -0.00040 2.02772 R13 2.03057 -0.00036 0.00000 -0.00041 -0.00041 2.03016 R14 2.03057 -0.00036 0.00000 -0.00041 -0.00041 2.03016 R15 2.02812 -0.00042 0.00000 -0.00040 -0.00040 2.02772 R16 4.29379 0.00478 0.00000 -0.09969 -0.09967 4.19411 A1 2.01874 0.00076 0.00000 -0.00088 -0.00102 2.01773 A2 1.67029 -0.00730 0.00000 -0.03655 -0.03647 1.63382 A3 2.08015 -0.00004 0.00000 -0.00153 -0.00107 2.07908 A4 1.72579 0.00182 0.00000 0.00330 0.00329 1.72907 A5 2.11158 -0.00090 0.00000 -0.00244 -0.00282 2.10876 A6 1.67309 0.00559 0.00000 0.04308 0.04281 1.71590 A7 1.72579 0.00182 0.00000 0.00330 0.00329 1.72907 A8 1.67029 -0.00730 0.00000 -0.03655 -0.03647 1.63382 A9 1.67309 0.00559 0.00000 0.04308 0.04281 1.71590 A10 2.01874 0.00076 0.00000 -0.00088 -0.00102 2.01773 A11 2.11158 -0.00090 0.00000 -0.00244 -0.00282 2.10876 A12 2.08015 -0.00004 0.00000 -0.00153 -0.00107 2.07908 A13 2.06476 -0.00300 0.00000 -0.00276 -0.00291 2.06184 A14 2.10727 0.00470 0.00000 -0.00426 -0.00450 2.10277 A15 2.06476 -0.00300 0.00000 -0.00276 -0.00291 2.06184 A16 2.06476 -0.00300 0.00000 -0.00276 -0.00291 2.06184 A17 2.10727 0.00470 0.00000 -0.00426 -0.00450 2.10277 A18 2.06476 -0.00300 0.00000 -0.00276 -0.00291 2.06184 A19 2.11158 -0.00090 0.00000 -0.00244 -0.00282 2.10876 A20 2.08015 -0.00004 0.00000 -0.00153 -0.00107 2.07908 A21 2.01874 0.00076 0.00000 -0.00088 -0.00102 2.01773 A22 2.08015 -0.00004 0.00000 -0.00153 -0.00107 2.07908 A23 2.11158 -0.00090 0.00000 -0.00244 -0.00282 2.10876 A24 2.01874 0.00076 0.00000 -0.00088 -0.00102 2.01773 A25 1.67309 0.00559 0.00000 0.04308 0.04281 1.71590 A26 1.72579 0.00182 0.00000 0.00330 0.00329 1.72907 A27 1.67029 -0.00730 0.00000 -0.03655 -0.03647 1.63382 A28 1.67309 0.00559 0.00000 0.04308 0.04281 1.71590 A29 1.67029 -0.00730 0.00000 -0.03655 -0.03647 1.63382 A30 1.72579 0.00182 0.00000 0.00330 0.00329 1.72907 D1 2.04446 -0.00052 0.00000 -0.00856 -0.00845 2.03601 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09770 0.00036 0.00000 0.00047 0.00094 -2.09676 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04446 0.00052 0.00000 0.00856 0.00845 -2.03601 D6 2.14103 0.00088 0.00000 0.00903 0.00939 2.15042 D7 -2.14103 -0.00088 0.00000 -0.00903 -0.00939 -2.15042 D8 2.09770 -0.00036 0.00000 -0.00047 -0.00094 2.09676 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.11548 0.00084 0.00000 0.02528 0.02526 -3.09022 D11 0.35403 0.00587 0.00000 0.05928 0.05929 0.41333 D12 -0.39155 0.00052 0.00000 0.01182 0.01185 -0.37970 D13 3.07796 0.00555 0.00000 0.04582 0.04589 3.12385 D14 1.42435 0.00607 0.00000 0.04291 0.04293 1.46728 D15 -1.38932 0.01110 0.00000 0.07691 0.07696 -1.31236 D16 -1.42435 -0.00607 0.00000 -0.04291 -0.04293 -1.46728 D17 1.38932 -0.01110 0.00000 -0.07691 -0.07696 1.31236 D18 0.39155 -0.00052 0.00000 -0.01182 -0.01185 0.37970 D19 -3.07796 -0.00555 0.00000 -0.04582 -0.04589 -3.12385 D20 3.11548 -0.00084 0.00000 -0.02528 -0.02526 3.09022 D21 -0.35403 -0.00587 0.00000 -0.05928 -0.05929 -0.41333 D22 0.35403 0.00587 0.00000 0.05928 0.05929 0.41333 D23 3.07796 0.00555 0.00000 0.04581 0.04589 3.12385 D24 -3.11548 0.00084 0.00000 0.02528 0.02526 -3.09022 D25 -0.39155 0.00052 0.00000 0.01181 0.01185 -0.37970 D26 -3.07796 -0.00555 0.00000 -0.04581 -0.04589 -3.12385 D27 -0.35403 -0.00587 0.00000 -0.05928 -0.05929 -0.41333 D28 0.39155 -0.00052 0.00000 -0.01181 -0.01185 0.37970 D29 3.11548 -0.00084 0.00000 -0.02528 -0.02526 3.09022 D30 -1.38932 0.01110 0.00000 0.07690 0.07696 -1.31236 D31 1.42435 0.00607 0.00000 0.04291 0.04293 1.46728 D32 1.38932 -0.01110 0.00000 -0.07690 -0.07696 1.31236 D33 -1.42435 -0.00607 0.00000 -0.04291 -0.04293 -1.46728 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09770 0.00036 0.00000 0.00048 0.00094 -2.09676 D36 2.14103 0.00088 0.00000 0.00903 0.00939 2.15042 D37 -2.14103 -0.00088 0.00000 -0.00903 -0.00939 -2.15042 D38 2.04446 -0.00052 0.00000 -0.00856 -0.00845 2.03601 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09770 -0.00036 0.00000 -0.00048 -0.00094 2.09676 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.04446 0.00052 0.00000 0.00856 0.00845 -2.03601 Item Value Threshold Converged? Maximum Force 0.011097 0.000450 NO RMS Force 0.004192 0.000300 NO Maximum Displacement 0.141028 0.001800 NO RMS Displacement 0.041373 0.001200 NO Predicted change in Energy=-6.893133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163027 -0.294007 0.060082 2 1 0 -0.039733 -0.014818 1.077477 3 1 0 1.145245 -0.054656 -0.299555 4 6 0 -0.948416 1.432313 -0.782758 5 1 0 -0.135589 1.934767 -1.270848 6 1 0 -1.218945 1.816762 0.183247 7 6 0 -1.885279 0.729495 -1.512208 8 1 0 -1.612861 0.392855 -2.498598 9 6 0 -0.574019 -1.307186 -0.517843 10 1 0 -0.325318 -1.606987 -1.522218 11 6 0 -1.827893 -1.622840 -0.036255 12 1 0 -2.399136 -2.420341 -0.471062 13 1 0 -2.075982 -1.373905 0.978946 14 6 0 -2.939337 0.103480 -0.879095 15 1 0 -3.255193 0.457675 0.084717 16 1 0 -3.679970 -0.430918 -1.442354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074314 0.000000 3 H 1.073024 1.817135 0.000000 4 C 2.219430 2.525938 2.613041 0.000000 5 H 2.613041 3.053637 2.557684 1.073024 0.000000 6 H 2.525938 2.354755 3.053637 1.074314 1.817135 7 C 2.777627 3.265962 3.357007 1.379770 2.138306 8 H 3.189420 3.928007 3.555729 2.113307 2.463167 9 C 1.379770 2.121490 2.138306 2.777627 3.357007 10 H 2.113307 3.061858 2.463167 3.189420 3.555729 11 C 2.395588 2.650217 3.371659 3.265687 4.128521 12 H 3.371659 3.708273 4.264800 4.128521 4.972954 13 H 2.650217 2.450129 3.708273 3.499981 4.446798 14 C 3.265687 3.499981 4.128521 2.395588 3.371659 15 H 3.499981 3.398236 4.446798 2.650217 3.708273 16 H 4.128521 4.446798 4.972954 3.371659 4.264800 6 7 8 9 10 6 H 0.000000 7 C 2.121490 0.000000 8 H 3.061858 1.077266 0.000000 9 C 3.265962 2.618442 2.809400 0.000000 10 H 3.928007 2.809400 2.571081 1.077266 0.000000 11 C 3.499981 2.777627 3.189420 1.379770 2.113307 12 H 4.446798 3.357007 3.555729 2.138306 2.463167 13 H 3.398236 3.265962 3.928007 2.121490 3.061858 14 C 2.650217 1.379770 2.113307 2.777627 3.189420 15 H 2.450129 2.121490 3.061858 3.265962 3.928007 16 H 3.708273 2.138306 2.463167 3.357007 3.555729 11 12 13 14 15 11 C 0.000000 12 H 1.073024 0.000000 13 H 1.074314 1.817135 0.000000 14 C 2.219430 2.613041 2.525938 0.000000 15 H 2.525938 3.053637 2.354755 1.074314 0.000000 16 H 2.613041 2.557684 3.053637 1.073024 1.817135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197794 1.109715 -0.196440 2 1 0 1.225065 1.177377 -1.268275 3 1 0 2.132400 1.278842 0.302848 4 6 0 1.197794 -1.109715 -0.196440 5 1 0 2.132400 -1.278842 0.302848 6 1 0 1.225065 -1.177377 -1.268275 7 6 0 0.000000 -1.309221 0.458733 8 1 0 0.000000 -1.285540 1.535738 9 6 0 0.000000 1.309221 0.458733 10 1 0 0.000000 1.285540 1.535738 11 6 0 -1.197794 1.109715 -0.196440 12 1 0 -2.132400 1.278842 0.302848 13 1 0 -1.225065 1.177377 -1.268275 14 6 0 -1.197794 -1.109715 -0.196440 15 1 0 -1.225065 -1.177377 -1.268275 16 1 0 -2.132400 -1.278842 0.302848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5223932 3.7640859 2.4179984 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.0929456207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.595085106 A.U. after 10 cycles Convg = 0.6162D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003098157 0.002051895 -0.008444095 2 1 0.001090560 -0.000815167 0.000186800 3 1 -0.000582359 0.000569155 -0.000893040 4 6 0.003265928 -0.007832955 -0.003618028 5 1 0.000492784 -0.001100783 -0.000077729 6 1 -0.000162511 0.001131133 -0.000763440 7 6 -0.009910620 0.014358692 0.006757021 8 1 -0.003639742 0.005516156 -0.000867928 9 6 0.003676033 -0.006744424 0.017060167 10 1 0.002813187 -0.004506688 0.004025512 11 6 -0.000145841 0.004022409 -0.008301238 12 1 -0.000242966 0.000795682 -0.000876618 13 1 0.000323177 -0.001327354 0.000149667 14 6 0.006218244 -0.005862442 -0.003475171 15 1 -0.000929894 0.000618946 -0.000800572 16 1 0.000832177 -0.000874256 -0.000061306 ------------------------------------------------------------------- Cartesian Forces: Max 0.017060167 RMS 0.004879381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007677604 RMS 0.002895757 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.04337 0.01589 0.01725 0.02072 0.02838 Eigenvalues --- 0.04009 0.00618 0.05174 0.05652 0.05923 Eigenvalues --- 0.06360 0.06553 0.06953 0.06982 0.07146 Eigenvalues --- 0.07881 0.07945 0.07997 0.08046 0.08779 Eigenvalues --- 0.09121 0.09738 0.14704 0.14961 0.14963 Eigenvalues --- 0.15988 0.18472 0.33485 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36069 0.36367 0.39254 0.40159 0.41263 Eigenvalues --- 0.43430 0.531861000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.37708 -0.00006 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00006 0.00000 0.00006 0.00000 R11 R12 R13 R14 R15 1 0.00006 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37708 0.04138 0.05610 0.05674 -0.11820 A5 A6 A7 A8 A9 1 -0.03852 -0.07307 -0.11820 0.05610 -0.07307 A10 A11 A12 A13 A14 1 0.04138 -0.03852 0.05674 -0.01551 0.00000 A15 A16 A17 A18 A19 1 0.01551 -0.01551 0.00000 0.01551 0.03852 A20 A21 A22 A23 A24 1 -0.05674 -0.04138 -0.05674 0.03852 -0.04138 A25 A26 A27 A28 A29 1 0.07307 0.11820 -0.05610 0.07307 -0.05610 A30 D1 D2 D3 D4 1 0.11820 0.03635 0.00000 -0.05804 0.00000 D5 D6 D7 D8 D9 1 -0.03635 -0.09439 0.09439 0.05804 0.00000 D10 D11 D12 D13 D14 1 0.07955 0.07641 0.24702 0.24388 0.04353 D15 D16 D17 D18 D19 1 0.04039 -0.04353 -0.04039 -0.24702 -0.24388 D20 D21 D22 D23 D24 1 -0.07955 -0.07641 -0.07641 -0.24388 -0.07955 D25 D26 D27 D28 D29 1 -0.24702 0.24388 0.07641 0.24702 0.07955 D30 D31 D32 D33 D34 1 -0.04039 -0.04353 0.04039 0.04353 0.00000 D35 D36 D37 D38 D39 1 0.05804 0.09439 -0.09439 -0.03635 0.00000 D40 D41 D42 1 -0.05804 0.00000 0.03635 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8290 Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 0.00000 0.00000 0.04337 2 R2 -0.00415 0.00000 0.00000 0.01589 3 R3 0.57544 0.37708 -0.01264 0.01725 4 R4 -0.06552 -0.00006 0.00000 0.02072 5 R5 -0.00415 0.00000 -0.00907 0.02838 6 R6 -0.00345 0.00000 0.00000 0.04009 7 R7 -0.06552 -0.00006 0.00000 0.00618 8 R8 0.00000 0.00000 0.00000 0.05174 9 R9 0.06552 0.00006 0.00000 0.05652 10 R10 0.00000 0.00000 0.00000 0.05923 11 R11 0.06552 0.00006 0.00000 0.06360 12 R12 0.00415 0.00000 -0.00324 0.06553 13 R13 0.00345 0.00000 0.00000 0.06953 14 R14 0.00345 0.00000 0.00000 0.06982 15 R15 0.00415 0.00000 0.00626 0.07146 16 R16 -0.57544 -0.37708 0.00000 0.07881 17 A1 0.01580 0.04138 0.00000 0.07945 18 A2 -0.01099 0.05610 0.00000 0.07997 19 A3 0.01650 0.05674 -0.00213 0.08046 20 A4 -0.04224 -0.11820 0.00000 0.08779 21 A5 0.03578 -0.03852 0.00000 0.09121 22 A6 -0.10785 -0.07307 0.00271 0.09738 23 A7 -0.04224 -0.11820 0.00000 0.14704 24 A8 -0.01099 0.05610 0.00000 0.14961 25 A9 -0.10785 -0.07307 0.00000 0.14963 26 A10 0.01580 0.04138 -0.00654 0.15988 27 A11 0.03578 -0.03852 0.00000 0.18472 28 A12 0.01650 0.05674 0.00648 0.33485 29 A13 0.01180 -0.01551 -0.00042 0.36028 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.01180 0.01551 0.00000 0.36030 32 A16 0.01180 -0.01551 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.01180 0.01551 0.00000 0.36063 35 A19 -0.03578 0.03852 0.00000 0.36063 36 A20 -0.01650 -0.05674 -0.00033 0.36069 37 A21 -0.01580 -0.04138 0.00000 0.36367 38 A22 -0.01650 -0.05674 0.00000 0.39254 39 A23 -0.03578 0.03852 -0.00434 0.40159 40 A24 -0.01580 -0.04138 0.00000 0.41263 41 A25 0.10785 0.07307 0.00000 0.43430 42 A26 0.04224 0.11820 -0.01817 0.53186 43 A27 0.01099 -0.05610 0.000001000.00000 44 A28 0.10785 0.07307 0.000001000.00000 45 A29 0.01099 -0.05610 0.000001000.00000 46 A30 0.04224 0.11820 0.000001000.00000 47 D1 0.00750 0.03635 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00240 -0.05804 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00750 -0.03635 0.000001000.00000 52 D6 -0.00510 -0.09439 0.000001000.00000 53 D7 0.00510 0.09439 0.000001000.00000 54 D8 -0.00240 0.05804 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01501 0.07955 0.000001000.00000 57 D11 -0.01262 0.07641 0.000001000.00000 58 D12 0.16811 0.24702 0.000001000.00000 59 D13 0.17050 0.24388 0.000001000.00000 60 D14 0.05723 0.04353 0.000001000.00000 61 D15 0.05962 0.04039 0.000001000.00000 62 D16 -0.05723 -0.04353 0.000001000.00000 63 D17 -0.05962 -0.04039 0.000001000.00000 64 D18 -0.16811 -0.24702 0.000001000.00000 65 D19 -0.17050 -0.24388 0.000001000.00000 66 D20 0.01501 -0.07955 0.000001000.00000 67 D21 0.01262 -0.07641 0.000001000.00000 68 D22 0.01262 -0.07641 0.000001000.00000 69 D23 -0.17050 -0.24388 0.000001000.00000 70 D24 0.01501 -0.07955 0.000001000.00000 71 D25 -0.16811 -0.24702 0.000001000.00000 72 D26 0.17050 0.24388 0.000001000.00000 73 D27 -0.01262 0.07641 0.000001000.00000 74 D28 0.16811 0.24702 0.000001000.00000 75 D29 -0.01501 0.07955 0.000001000.00000 76 D30 -0.05962 -0.04039 0.000001000.00000 77 D31 -0.05723 -0.04353 0.000001000.00000 78 D32 0.05962 0.04039 0.000001000.00000 79 D33 0.05723 0.04353 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00240 0.05804 0.000001000.00000 82 D36 0.00510 0.09439 0.000001000.00000 83 D37 -0.00510 -0.09439 0.000001000.00000 84 D38 -0.00750 -0.03635 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00240 -0.05804 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00750 0.03635 0.000001000.00000 RFO step: Lambda0=4.337324075D-02 Lambda=-9.82870451D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.03686279 RMS(Int)= 0.00092363 Iteration 2 RMS(Cart)= 0.00141019 RMS(Int)= 0.00020286 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00020286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00024 0.00000 -0.00040 -0.00040 2.02976 R2 2.02772 -0.00011 0.00000 0.00023 0.00023 2.02795 R3 4.19411 0.00383 0.00000 -0.09251 -0.09251 4.10160 R4 2.60739 -0.00334 0.00000 0.00191 0.00191 2.60930 R5 2.02772 -0.00011 0.00000 0.00023 0.00023 2.02795 R6 2.03016 -0.00024 0.00000 -0.00040 -0.00040 2.02976 R7 2.60739 -0.00334 0.00000 0.00191 0.00191 2.60930 R8 2.03574 -0.00185 0.00000 0.00013 0.00013 2.03587 R9 2.60739 -0.00334 0.00000 0.00191 0.00191 2.60930 R10 2.03574 -0.00185 0.00000 0.00013 0.00013 2.03587 R11 2.60739 -0.00334 0.00000 0.00191 0.00191 2.60930 R12 2.02772 -0.00011 0.00000 0.00023 0.00023 2.02795 R13 2.03016 -0.00024 0.00000 -0.00040 -0.00040 2.02976 R14 2.03016 -0.00024 0.00000 -0.00040 -0.00040 2.02976 R15 2.02772 -0.00011 0.00000 0.00023 0.00023 2.02795 R16 4.19411 0.00383 0.00000 -0.09250 -0.09251 4.10160 A1 2.01773 0.00031 0.00000 -0.00429 -0.00436 2.01337 A2 1.63382 -0.00430 0.00000 -0.02261 -0.02244 1.61138 A3 2.07908 -0.00007 0.00000 -0.00321 -0.00303 2.07604 A4 1.72907 0.00180 0.00000 0.00894 0.00907 1.73814 A5 2.10876 -0.00075 0.00000 -0.00410 -0.00459 2.10417 A6 1.71590 0.00350 0.00000 0.03946 0.03899 1.75489 A7 1.72907 0.00180 0.00000 0.00894 0.00907 1.73814 A8 1.63382 -0.00430 0.00000 -0.02261 -0.02244 1.61138 A9 1.71590 0.00350 0.00000 0.03946 0.03899 1.75489 A10 2.01773 0.00031 0.00000 -0.00429 -0.00436 2.01337 A11 2.10876 -0.00075 0.00000 -0.00410 -0.00459 2.10417 A12 2.07908 -0.00007 0.00000 -0.00321 -0.00303 2.07604 A13 2.06184 -0.00242 0.00000 -0.00309 -0.00311 2.05873 A14 2.10277 0.00397 0.00000 -0.00134 -0.00159 2.10118 A15 2.06184 -0.00242 0.00000 -0.00309 -0.00311 2.05873 A16 2.06184 -0.00242 0.00000 -0.00309 -0.00311 2.05873 A17 2.10277 0.00397 0.00000 -0.00134 -0.00159 2.10118 A18 2.06184 -0.00242 0.00000 -0.00309 -0.00311 2.05873 A19 2.10876 -0.00075 0.00000 -0.00410 -0.00459 2.10417 A20 2.07908 -0.00007 0.00000 -0.00321 -0.00303 2.07604 A21 2.01773 0.00031 0.00000 -0.00429 -0.00436 2.01337 A22 2.07908 -0.00007 0.00000 -0.00321 -0.00303 2.07604 A23 2.10876 -0.00075 0.00000 -0.00410 -0.00459 2.10417 A24 2.01773 0.00031 0.00000 -0.00429 -0.00436 2.01337 A25 1.71590 0.00350 0.00000 0.03946 0.03899 1.75489 A26 1.72907 0.00180 0.00000 0.00894 0.00907 1.73814 A27 1.63382 -0.00430 0.00000 -0.02260 -0.02244 1.61138 A28 1.71590 0.00350 0.00000 0.03946 0.03899 1.75489 A29 1.63382 -0.00430 0.00000 -0.02260 -0.02244 1.61138 A30 1.72907 0.00180 0.00000 0.00894 0.00907 1.73814 D1 2.03601 -0.00031 0.00000 -0.00780 -0.00789 2.02812 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09676 0.00041 0.00000 0.00170 0.00200 -2.09475 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03601 0.00031 0.00000 0.00780 0.00789 -2.02812 D6 2.15042 0.00072 0.00000 0.00950 0.00989 2.16031 D7 -2.15042 -0.00072 0.00000 -0.00950 -0.00989 -2.16031 D8 2.09676 -0.00041 0.00000 -0.00170 -0.00200 2.09475 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.09022 0.00149 0.00000 0.04474 0.04463 -3.04559 D11 0.41333 0.00468 0.00000 0.06848 0.06847 0.48179 D12 -0.37970 0.00024 0.00000 0.01316 0.01324 -0.36645 D13 3.12385 0.00343 0.00000 0.03690 0.03708 -3.12225 D14 1.46728 0.00449 0.00000 0.04876 0.04879 1.51607 D15 -1.31236 0.00768 0.00000 0.07250 0.07263 -1.23973 D16 -1.46728 -0.00449 0.00000 -0.04876 -0.04879 -1.51607 D17 1.31236 -0.00768 0.00000 -0.07250 -0.07263 1.23973 D18 0.37970 -0.00024 0.00000 -0.01316 -0.01324 0.36645 D19 -3.12385 -0.00343 0.00000 -0.03690 -0.03708 3.12225 D20 3.09022 -0.00149 0.00000 -0.04474 -0.04463 3.04559 D21 -0.41333 -0.00468 0.00000 -0.06848 -0.06847 -0.48179 D22 0.41333 0.00468 0.00000 0.06848 0.06847 0.48179 D23 3.12385 0.00343 0.00000 0.03691 0.03708 -3.12225 D24 -3.09022 0.00149 0.00000 0.04474 0.04463 -3.04559 D25 -0.37970 0.00024 0.00000 0.01316 0.01324 -0.36645 D26 -3.12385 -0.00343 0.00000 -0.03691 -0.03708 3.12225 D27 -0.41333 -0.00468 0.00000 -0.06848 -0.06847 -0.48179 D28 0.37970 -0.00024 0.00000 -0.01316 -0.01324 0.36645 D29 3.09022 -0.00149 0.00000 -0.04474 -0.04463 3.04559 D30 -1.31236 0.00768 0.00000 0.07250 0.07263 -1.23973 D31 1.46728 0.00449 0.00000 0.04876 0.04879 1.51607 D32 1.31236 -0.00768 0.00000 -0.07250 -0.07263 1.23973 D33 -1.46728 -0.00449 0.00000 -0.04876 -0.04879 -1.51607 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09676 0.00041 0.00000 0.00170 0.00200 -2.09475 D36 2.15042 0.00072 0.00000 0.00950 0.00989 2.16031 D37 -2.15042 -0.00072 0.00000 -0.00950 -0.00989 -2.16031 D38 2.03601 -0.00031 0.00000 -0.00780 -0.00789 2.02812 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09676 -0.00041 0.00000 -0.00170 -0.00200 2.09475 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.03601 0.00031 0.00000 0.00780 0.00789 -2.02812 Item Value Threshold Converged? Maximum Force 0.007678 0.000450 NO RMS Force 0.002896 0.000300 NO Maximum Displacement 0.145115 0.001800 NO RMS Displacement 0.036736 0.001200 NO Predicted change in Energy=-4.407726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152107 -0.276082 0.046742 2 1 0 -0.054713 0.027519 1.056074 3 1 0 1.137670 -0.045420 -0.309772 4 6 0 -0.934821 1.412161 -0.777506 5 1 0 -0.128283 1.920890 -1.269781 6 1 0 -1.185289 1.783557 0.198725 7 6 0 -1.902759 0.755625 -1.511410 8 1 0 -1.662981 0.469647 -2.522040 9 6 0 -0.562679 -1.325819 -0.495189 10 1 0 -0.281561 -1.676008 -1.474470 11 6 0 -1.839364 -1.605283 -0.049621 12 1 0 -2.404080 -2.409349 -0.481151 13 1 0 -2.107873 -1.342856 0.956725 14 6 0 -2.926292 0.082961 -0.873870 15 1 0 -3.238449 0.413183 0.099377 16 1 0 -3.670033 -0.443039 -1.441160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074103 0.000000 3 H 1.073146 1.814561 0.000000 4 C 2.170475 2.460455 2.576536 0.000000 5 H 2.576536 2.999978 2.527970 1.073146 0.000000 6 H 2.460455 2.257636 2.999978 1.074103 1.814561 7 C 2.777540 3.246134 3.365979 1.380781 2.136584 8 H 3.232537 3.947772 3.605977 2.112332 2.455516 9 C 1.380781 2.120370 2.136584 2.777540 3.365979 10 H 2.112332 3.058940 2.455516 3.232537 3.605977 11 C 2.396251 2.659621 3.370992 3.233107 4.104934 12 H 3.370992 3.717648 4.261634 4.104934 4.955013 13 H 2.659621 2.470479 3.717648 3.460307 4.419066 14 C 3.233107 3.460307 4.104934 2.396251 3.370992 15 H 3.460307 3.346668 4.419066 2.659621 3.717648 16 H 4.104934 4.419066 4.955013 3.370992 4.261634 6 7 8 9 10 6 H 0.000000 7 C 2.120370 0.000000 8 H 3.058940 1.077335 0.000000 9 C 3.246134 2.675991 2.922754 0.000000 10 H 3.947772 2.922754 2.758544 1.077335 0.000000 11 C 3.460307 2.777540 3.232537 1.380781 2.112332 12 H 4.419066 3.365979 3.605977 2.136584 2.455516 13 H 3.346668 3.246134 3.947772 2.120370 3.058940 14 C 2.659621 1.380781 2.112332 2.777540 3.232537 15 H 2.470479 2.120370 3.058940 3.246134 3.947772 16 H 3.717648 2.136584 2.455516 3.365979 3.605977 11 12 13 14 15 11 C 0.000000 12 H 1.073146 0.000000 13 H 1.074103 1.814561 0.000000 14 C 2.170475 2.576536 2.460455 0.000000 15 H 2.460455 2.999978 2.257636 1.074103 0.000000 16 H 2.576536 2.527970 2.999978 1.073146 1.814561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198125 1.085238 -0.191201 2 1 0 1.235239 1.128818 -1.263777 3 1 0 2.130817 1.263985 0.308578 4 6 0 1.198125 -1.085238 -0.191201 5 1 0 2.130817 -1.263985 0.308578 6 1 0 1.235239 -1.128818 -1.263777 7 6 0 0.000000 -1.337996 0.446895 8 1 0 0.000000 -1.379272 1.523438 9 6 0 0.000000 1.337996 0.446895 10 1 0 0.000000 1.379272 1.523438 11 6 0 -1.198125 1.085238 -0.191201 12 1 0 -2.130817 1.263985 0.308578 13 1 0 -1.235239 1.128818 -1.263777 14 6 0 -1.198125 -1.085238 -0.191201 15 1 0 -1.235239 -1.128818 -1.263777 16 1 0 -2.130817 -1.263985 0.308578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366143 3.8012622 2.4265802 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.5475737882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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= 4895732. SCF Done: E(RHF) = -231.599482955 A.U. after 10 cycles Convg = 0.5453D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001486802 0.000941663 -0.005916694 2 1 0.001347477 -0.001208647 0.000561925 3 1 -0.000077751 -0.000044491 -0.000405801 4 6 0.002242897 -0.004851396 -0.003088357 5 1 0.000080930 -0.000290959 -0.000285468 6 1 -0.000483664 0.001635527 -0.000826682 7 6 -0.005764485 0.008226504 0.005657025 8 1 -0.002758031 0.004149457 -0.000237853 9 6 0.001383836 -0.002876441 0.011077801 10 1 0.001948316 -0.003160555 0.003331104 11 6 0.000094314 0.001996973 -0.005840186 12 1 0.000097799 0.000072679 -0.000397307 13 1 0.000562907 -0.001732306 0.000523961 14 6 0.003824013 -0.003796085 -0.003011849 15 1 -0.001268235 0.001111868 -0.000864646 16 1 0.000256480 -0.000173789 -0.000276974 ------------------------------------------------------------------- Cartesian Forces: Max 0.011077801 RMS 0.003172322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004680411 RMS 0.001896501 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00612 0.01520 0.01712 0.02084 0.02878 Eigenvalues --- 0.04099 0.04252 0.05271 0.05599 0.06072 Eigenvalues --- 0.06408 0.06435 0.06758 0.06910 0.07249 Eigenvalues --- 0.07935 0.08050 0.08118 0.08217 0.08633 Eigenvalues --- 0.09413 0.09947 0.14839 0.14852 0.15244 Eigenvalues --- 0.15976 0.18764 0.33380 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36069 0.36367 0.39267 0.40129 0.41308 Eigenvalues --- 0.43325 0.530131000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00345 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00345 0.00000 -0.00345 0.00000 R11 R12 R13 R14 R15 1 0.00345 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00132 0.01468 -0.01103 -0.01106 A5 A6 A7 A8 A9 1 0.01294 -0.01088 0.01106 -0.01468 0.01088 A10 A11 A12 A13 A14 1 -0.00132 -0.01294 0.01103 0.00490 0.00000 A15 A16 A17 A18 A19 1 -0.00490 -0.00490 0.00000 0.00490 -0.01294 A20 A21 A22 A23 A24 1 0.01103 -0.00132 -0.01103 0.01294 0.00132 A25 A26 A27 A28 A29 1 0.01088 0.01106 -0.01468 -0.01088 0.01468 A30 D1 D2 D3 D4 1 -0.01106 0.21657 0.21956 0.21004 0.21358 D5 D6 D7 D8 D9 1 0.21657 0.20705 0.20705 0.21004 0.20052 D10 D11 D12 D13 D14 1 -0.08905 -0.09010 -0.08095 -0.08201 -0.09690 D15 D16 D17 D18 D19 1 -0.09796 -0.09690 -0.09796 -0.08095 -0.08201 D20 D21 D22 D23 D24 1 -0.08905 -0.09010 -0.09010 -0.08201 -0.08905 D25 D26 D27 D28 D29 1 -0.08095 -0.08201 -0.09010 -0.08095 -0.08905 D30 D31 D32 D33 D34 1 -0.09796 -0.09690 -0.09796 -0.09690 0.20052 D35 D36 D37 D38 D39 1 0.21004 0.20705 0.20705 0.21657 0.21358 D40 D41 D42 1 0.21004 0.21956 0.21657 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00345 0.00000 0.00000 0.00612 2 R2 -0.00415 0.00000 0.00000 0.01520 3 R3 0.57668 0.00000 0.00818 0.01712 4 R4 -0.06524 -0.00345 0.00000 0.02084 5 R5 -0.00415 0.00000 -0.00538 0.02878 6 R6 -0.00345 0.00000 0.00000 0.04099 7 R7 -0.06524 0.00345 0.00000 0.04252 8 R8 0.00000 0.00000 0.00000 0.05271 9 R9 0.06524 -0.00345 0.00000 0.05599 10 R10 0.00000 0.00000 0.00000 0.06072 11 R11 0.06524 0.00345 0.00000 0.06408 12 R12 0.00415 0.00000 0.00015 0.06435 13 R13 0.00345 0.00000 0.00000 0.06758 14 R14 0.00345 0.00000 0.00000 0.06910 15 R15 0.00415 0.00000 0.00288 0.07249 16 R16 -0.57668 0.00000 0.00000 0.07935 17 A1 0.01630 0.00132 0.00000 0.08050 18 A2 -0.01070 0.01468 0.00000 0.08118 19 A3 0.01742 -0.01103 -0.00150 0.08217 20 A4 -0.04320 -0.01106 0.00000 0.08633 21 A5 0.03955 0.01294 0.00000 0.09413 22 A6 -0.10775 -0.01088 0.00186 0.09947 23 A7 -0.04320 0.01106 0.00000 0.14839 24 A8 -0.01070 -0.01468 0.00000 0.14852 25 A9 -0.10775 0.01088 0.00000 0.15244 26 A10 0.01630 -0.00132 -0.00372 0.15976 27 A11 0.03955 -0.01294 0.00000 0.18764 28 A12 0.01742 0.01103 0.00497 0.33380 29 A13 0.01113 0.00490 -0.00013 0.36029 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.01113 -0.00490 0.00000 0.36030 32 A16 0.01113 -0.00490 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.01113 0.00490 0.00000 0.36063 35 A19 -0.03955 -0.01294 0.00000 0.36063 36 A20 -0.01742 0.01103 0.00000 0.36069 37 A21 -0.01630 -0.00132 0.00000 0.36367 38 A22 -0.01742 -0.01103 0.00000 0.39267 39 A23 -0.03955 0.01294 -0.00408 0.40129 40 A24 -0.01630 0.00132 0.00000 0.41308 41 A25 0.10775 0.01088 0.00000 0.43325 42 A26 0.04320 0.01106 -0.01230 0.53013 43 A27 0.01070 -0.01468 0.000001000.00000 44 A28 0.10775 -0.01088 0.000001000.00000 45 A29 0.01070 0.01468 0.000001000.00000 46 A30 0.04320 -0.01106 0.000001000.00000 47 D1 0.00888 0.21657 0.000001000.00000 48 D2 0.00000 0.21956 0.000001000.00000 49 D3 0.00127 0.21004 0.000001000.00000 50 D4 0.00000 0.21358 0.000001000.00000 51 D5 -0.00888 0.21657 0.000001000.00000 52 D6 -0.00761 0.20705 0.000001000.00000 53 D7 0.00761 0.20705 0.000001000.00000 54 D8 -0.00127 0.21004 0.000001000.00000 55 D9 0.00000 0.20052 0.000001000.00000 56 D10 -0.01518 -0.08905 0.000001000.00000 57 D11 -0.01278 -0.09010 0.000001000.00000 58 D12 0.16689 -0.08095 0.000001000.00000 59 D13 0.16929 -0.08201 0.000001000.00000 60 D14 0.05597 -0.09690 0.000001000.00000 61 D15 0.05837 -0.09796 0.000001000.00000 62 D16 -0.05597 -0.09690 0.000001000.00000 63 D17 -0.05837 -0.09796 0.000001000.00000 64 D18 -0.16689 -0.08095 0.000001000.00000 65 D19 -0.16929 -0.08201 0.000001000.00000 66 D20 0.01518 -0.08905 0.000001000.00000 67 D21 0.01278 -0.09010 0.000001000.00000 68 D22 0.01278 -0.09010 0.000001000.00000 69 D23 -0.16929 -0.08201 0.000001000.00000 70 D24 0.01518 -0.08905 0.000001000.00000 71 D25 -0.16689 -0.08095 0.000001000.00000 72 D26 0.16929 -0.08201 0.000001000.00000 73 D27 -0.01278 -0.09010 0.000001000.00000 74 D28 0.16689 -0.08095 0.000001000.00000 75 D29 -0.01518 -0.08905 0.000001000.00000 76 D30 -0.05837 -0.09796 0.000001000.00000 77 D31 -0.05597 -0.09690 0.000001000.00000 78 D32 0.05837 -0.09796 0.000001000.00000 79 D33 0.05597 -0.09690 0.000001000.00000 80 D34 0.00000 0.20052 0.000001000.00000 81 D35 -0.00127 0.21004 0.000001000.00000 82 D36 0.00761 0.20705 0.000001000.00000 83 D37 -0.00761 0.20705 0.000001000.00000 84 D38 -0.00888 0.21657 0.000001000.00000 85 D39 0.00000 0.21358 0.000001000.00000 86 D40 0.00127 0.21004 0.000001000.00000 87 D41 0.00000 0.21956 0.000001000.00000 88 D42 0.00888 0.21657 0.000001000.00000 RFO step: Lambda0=6.122366318D-03 Lambda=-4.59827535D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.03161601 RMS(Int)= 0.00080469 Iteration 2 RMS(Cart)= 0.00117810 RMS(Int)= 0.00021842 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00021842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02976 -0.00007 0.00000 -0.00003 -0.00003 2.02973 R2 2.02795 0.00005 0.00000 0.00068 0.00068 2.02864 R3 4.10160 0.00386 0.00000 -0.07604 -0.07593 4.02568 R4 2.60930 -0.00190 0.00000 0.00263 0.00252 2.61182 R5 2.02795 0.00005 0.00000 0.00068 0.00068 2.02864 R6 2.02976 -0.00007 0.00000 -0.00003 -0.00003 2.02973 R7 2.60930 -0.00190 0.00000 0.00262 0.00252 2.61182 R8 2.03587 -0.00149 0.00000 0.00003 0.00003 2.03590 R9 2.60930 -0.00190 0.00000 0.00263 0.00252 2.61182 R10 2.03587 -0.00149 0.00000 0.00003 0.00003 2.03590 R11 2.60930 -0.00190 0.00000 0.00262 0.00252 2.61182 R12 2.02795 0.00005 0.00000 0.00068 0.00068 2.02864 R13 2.02976 -0.00007 0.00000 -0.00003 -0.00003 2.02973 R14 2.02976 -0.00007 0.00000 -0.00003 -0.00003 2.02973 R15 2.02795 0.00005 0.00000 0.00068 0.00068 2.02864 R16 4.10160 0.00386 0.00000 -0.07604 -0.07593 4.02568 A1 2.01337 0.00007 0.00000 -0.00715 -0.00735 2.00602 A2 1.61138 -0.00194 0.00000 -0.00586 -0.00548 1.60591 A3 2.07604 -0.00012 0.00000 -0.00452 -0.00468 2.07136 A4 1.73814 0.00155 0.00000 0.01226 0.01236 1.75050 A5 2.10417 -0.00062 0.00000 -0.00704 -0.00760 2.09656 A6 1.75489 0.00177 0.00000 0.03400 0.03345 1.78834 A7 1.73814 0.00155 0.00000 0.01221 0.01236 1.75050 A8 1.61138 -0.00194 0.00000 -0.00579 -0.00548 1.60591 A9 1.75489 0.00177 0.00000 0.03395 0.03345 1.78834 A10 2.01337 0.00007 0.00000 -0.00714 -0.00735 2.00602 A11 2.10417 -0.00062 0.00000 -0.00698 -0.00760 2.09656 A12 2.07604 -0.00012 0.00000 -0.00457 -0.00468 2.07136 A13 2.05873 -0.00185 0.00000 -0.00256 -0.00263 2.05609 A14 2.10118 0.00324 0.00000 0.00059 0.00061 2.10179 A15 2.05873 -0.00185 0.00000 -0.00254 -0.00263 2.05609 A16 2.05873 -0.00185 0.00000 -0.00254 -0.00263 2.05609 A17 2.10118 0.00324 0.00000 0.00059 0.00061 2.10179 A18 2.05873 -0.00185 0.00000 -0.00256 -0.00263 2.05609 A19 2.10417 -0.00062 0.00000 -0.00698 -0.00760 2.09656 A20 2.07604 -0.00012 0.00000 -0.00457 -0.00468 2.07136 A21 2.01337 0.00007 0.00000 -0.00714 -0.00735 2.00602 A22 2.07604 -0.00012 0.00000 -0.00452 -0.00468 2.07136 A23 2.10417 -0.00062 0.00000 -0.00704 -0.00760 2.09656 A24 2.01337 0.00007 0.00000 -0.00715 -0.00735 2.00602 A25 1.75489 0.00177 0.00000 0.03395 0.03345 1.78834 A26 1.73814 0.00155 0.00000 0.01221 0.01236 1.75050 A27 1.61138 -0.00194 0.00000 -0.00579 -0.00548 1.60591 A28 1.75489 0.00177 0.00000 0.03400 0.03345 1.78834 A29 1.61138 -0.00194 0.00000 -0.00586 -0.00548 1.60591 A30 1.73814 0.00155 0.00000 0.01226 0.01236 1.75050 D1 2.02812 -0.00013 0.00000 -0.00743 -0.00711 2.02101 D2 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00000 D3 -2.09475 0.00032 0.00000 0.00036 0.00085 -2.09390 D4 0.00000 0.00000 0.00000 -0.00047 0.00000 0.00000 D5 -2.02812 0.00013 0.00000 0.00647 0.00711 -2.02101 D6 2.16031 0.00045 0.00000 0.00731 0.00796 2.16827 D7 -2.16031 -0.00045 0.00000 -0.00822 -0.00796 -2.16827 D8 2.09475 -0.00032 0.00000 -0.00128 -0.00085 2.09390 D9 0.00000 0.00000 0.00000 -0.00044 0.00000 0.00000 D10 -3.04559 0.00167 0.00000 0.06373 0.06359 -2.98200 D11 0.48179 0.00341 0.00000 0.07721 0.07726 0.55905 D12 -0.36645 0.00007 0.00000 0.01645 0.01663 -0.34982 D13 -3.12225 0.00182 0.00000 0.02992 0.03030 -3.09195 D14 1.51607 0.00293 0.00000 0.05186 0.05171 1.56778 D15 -1.23973 0.00468 0.00000 0.06534 0.06538 -1.17436 D16 -1.51607 -0.00293 0.00000 -0.05144 -0.05171 -1.56778 D17 1.23973 -0.00468 0.00000 -0.06491 -0.06538 1.17436 D18 0.36645 -0.00007 0.00000 -0.01609 -0.01663 0.34982 D19 3.12225 -0.00182 0.00000 -0.02956 -0.03030 3.09195 D20 3.04559 -0.00167 0.00000 -0.06334 -0.06359 2.98200 D21 -0.48179 -0.00341 0.00000 -0.07681 -0.07726 -0.55905 D22 0.48179 0.00341 0.00000 0.07721 0.07726 0.55905 D23 -3.12225 0.00182 0.00000 0.02992 0.03030 -3.09195 D24 -3.04559 0.00167 0.00000 0.06373 0.06359 -2.98200 D25 -0.36645 0.00007 0.00000 0.01645 0.01663 -0.34982 D26 3.12225 -0.00182 0.00000 -0.02956 -0.03030 3.09195 D27 -0.48179 -0.00341 0.00000 -0.07681 -0.07726 -0.55905 D28 0.36645 -0.00007 0.00000 -0.01609 -0.01663 0.34982 D29 3.04559 -0.00167 0.00000 -0.06334 -0.06359 2.98200 D30 -1.23973 0.00468 0.00000 0.06534 0.06538 -1.17436 D31 1.51607 0.00293 0.00000 0.05186 0.05171 1.56778 D32 1.23973 -0.00468 0.00000 -0.06491 -0.06538 1.17436 D33 -1.51607 -0.00293 0.00000 -0.05144 -0.05171 -1.56778 D34 0.00000 0.00000 0.00000 -0.00044 0.00000 0.00000 D35 -2.09475 0.00032 0.00000 0.00036 0.00085 -2.09390 D36 2.16031 0.00045 0.00000 0.00731 0.00796 2.16827 D37 -2.16031 -0.00045 0.00000 -0.00822 -0.00796 -2.16827 D38 2.02812 -0.00013 0.00000 -0.00743 -0.00711 2.02101 D39 0.00000 0.00000 0.00000 -0.00047 0.00000 0.00000 D40 2.09475 -0.00032 0.00000 -0.00128 -0.00085 2.09390 D41 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00000 D42 -2.02812 0.00013 0.00000 0.00647 0.00711 -2.02101 Item Value Threshold Converged? Maximum Force 0.004680 0.000450 NO RMS Force 0.001897 0.000300 NO Maximum Displacement 0.142904 0.001800 NO RMS Displacement 0.031561 0.001200 NO Predicted change in Energy=-2.334694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144292 -0.261051 0.034934 2 1 0 -0.054263 0.054447 1.042257 3 1 0 1.133764 -0.044245 -0.320538 4 6 0 -0.922516 1.395940 -0.774057 5 1 0 -0.125220 1.911240 -1.275262 6 1 0 -1.158832 1.770090 0.204630 7 6 0 -1.919149 0.779874 -1.507149 8 1 0 -1.712674 0.545268 -2.538173 9 6 0 -0.553579 -1.341163 -0.471598 10 1 0 -0.241282 -1.740133 -1.422374 11 6 0 -1.849453 -1.591769 -0.061540 12 1 0 -2.402953 -2.404814 -0.491674 13 1 0 -2.131948 -1.332298 0.941721 14 6 0 -2.916261 0.065222 -0.870530 15 1 0 -3.236517 0.383346 0.104095 16 1 0 -3.661937 -0.449330 -1.446397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074087 0.000000 3 H 1.073508 1.810623 0.000000 4 C 2.130297 2.419186 2.551097 0.000000 5 H 2.551097 2.970455 2.514052 1.073508 0.000000 6 H 2.419186 2.205703 2.970455 1.074087 1.810623 7 C 2.778369 3.240912 3.377498 1.382115 2.133528 8 H 3.274042 3.976268 3.656177 2.111894 2.445573 9 C 1.382115 2.118678 2.133528 2.778369 3.377498 10 H 2.111894 3.054488 2.445573 3.274042 3.656177 11 C 2.398987 2.674154 3.370682 3.208317 4.088664 12 H 3.370682 3.730583 4.255578 4.088664 4.942712 13 H 2.674154 2.499989 3.730583 3.442369 4.411633 14 C 3.208317 3.442369 4.088664 2.398987 3.370682 15 H 3.442369 3.333927 4.411633 2.674154 3.730583 16 H 4.088664 4.411633 4.942712 3.370682 4.255578 6 7 8 9 10 6 H 0.000000 7 C 2.118678 0.000000 8 H 3.054488 1.077350 0.000000 9 C 3.240912 2.726893 3.028673 0.000000 10 H 3.976268 3.028673 2.938207 1.077350 0.000000 11 C 3.442369 2.778369 3.274042 1.382115 2.111894 12 H 4.411633 3.377498 3.656177 2.133528 2.445573 13 H 3.333927 3.240912 3.976268 2.118678 3.054488 14 C 2.674154 1.382115 2.111894 2.778369 3.274042 15 H 2.499989 2.118678 3.054488 3.240912 3.976268 16 H 3.730583 2.133528 2.445573 3.377498 3.656177 11 12 13 14 15 11 C 0.000000 12 H 1.073508 0.000000 13 H 1.074087 1.810623 0.000000 14 C 2.130297 2.551097 2.419186 0.000000 15 H 2.419186 2.970455 2.205703 1.074087 0.000000 16 H 2.551097 2.514052 2.970455 1.073508 1.810623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199493 1.065148 0.185413 2 1 0 -1.249994 1.102851 1.257649 3 1 0 -2.127789 1.257026 -0.318442 4 6 0 -1.199493 -1.065148 0.185413 5 1 0 -2.127789 -1.257026 -0.318442 6 1 0 -1.249994 -1.102851 1.257649 7 6 0 0.000000 -1.363447 -0.433032 8 1 0 0.000000 -1.469103 -1.505188 9 6 0 0.000000 1.363447 -0.433032 10 1 0 0.000000 1.469103 -1.505188 11 6 0 1.199493 1.065148 0.185413 12 1 0 2.127789 1.257026 -0.318442 13 1 0 1.249994 1.102851 1.257649 14 6 0 1.199493 -1.065148 0.185413 15 1 0 1.249994 -1.102851 1.257649 16 1 0 2.127789 -1.257026 -0.318442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5485514 3.8230513 2.4261002 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.7782678398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.601865019 A.U. after 12 cycles Convg = 0.2531D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486802 -0.000786705 -0.002804758 2 1 0.000888790 -0.000724893 0.000512854 3 1 0.000173454 -0.000256309 -0.000146378 4 6 0.000696553 -0.001112494 -0.002645698 5 1 -0.000057542 0.000102480 -0.000321549 6 1 -0.000316769 0.001147610 -0.000401356 7 6 -0.002250816 0.003103924 0.003701579 8 1 -0.001619698 0.002401841 0.000343004 9 6 -0.000111721 -0.000218570 0.005323716 10 1 0.000933330 -0.001563584 0.002279038 11 6 0.000727160 -0.000626278 -0.002793128 12 1 0.000179949 -0.000251974 -0.000146064 13 1 0.000295102 -0.001121148 0.000484126 14 6 0.000936911 -0.000952068 -0.002634068 15 1 -0.000910457 0.000751355 -0.000430083 16 1 -0.000051047 0.000106815 -0.000321235 ------------------------------------------------------------------- Cartesian Forces: Max 0.005323716 RMS 0.001551189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003567309 RMS 0.001119458 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00607 0.01457 0.01701 0.02089 0.02943 Eigenvalues --- 0.04171 0.04178 0.05320 0.05558 0.06215 Eigenvalues --- 0.06225 0.06462 0.06635 0.06900 0.07255 Eigenvalues --- 0.07921 0.08143 0.08214 0.08358 0.08618 Eigenvalues --- 0.09695 0.10141 0.14771 0.14797 0.15719 Eigenvalues --- 0.16008 0.19030 0.33243 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36070 0.36367 0.39292 0.40062 0.41375 Eigenvalues --- 0.43221 0.527661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00329 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00329 0.00000 -0.00329 0.00000 R11 R12 R13 R14 R15 1 0.00329 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00131 0.01434 -0.01028 -0.01067 A5 A6 A7 A8 A9 1 0.01210 -0.01006 0.01067 -0.01434 0.01006 A10 A11 A12 A13 A14 1 -0.00131 -0.01210 0.01028 0.00508 0.00000 A15 A16 A17 A18 A19 1 -0.00508 -0.00508 0.00000 0.00508 -0.01210 A20 A21 A22 A23 A24 1 0.01028 -0.00131 -0.01028 0.01210 0.00131 A25 A26 A27 A28 A29 1 0.01006 0.01067 -0.01434 -0.01006 0.01434 A30 D1 D2 D3 D4 1 -0.01067 0.21584 0.21896 0.21055 0.21271 D5 D6 D7 D8 D9 1 0.21584 0.20742 0.20742 0.21055 0.20214 D10 D11 D12 D13 D14 1 -0.08873 -0.08986 -0.08167 -0.08280 -0.09651 D15 D16 D17 D18 D19 1 -0.09765 -0.09651 -0.09765 -0.08167 -0.08280 D20 D21 D22 D23 D24 1 -0.08873 -0.08986 -0.08986 -0.08280 -0.08873 D25 D26 D27 D28 D29 1 -0.08167 -0.08280 -0.08986 -0.08167 -0.08873 D30 D31 D32 D33 D34 1 -0.09765 -0.09651 -0.09765 -0.09651 0.20214 D35 D36 D37 D38 D39 1 0.21055 0.20742 0.20742 0.21584 0.21271 D40 D41 D42 1 0.21055 0.21896 0.21584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00607 2 R2 -0.00416 0.00000 0.00000 0.01457 3 R3 0.57797 0.00000 0.00382 0.01701 4 R4 -0.06489 -0.00329 0.00000 0.02089 5 R5 -0.00416 0.00000 0.00219 0.02943 6 R6 -0.00346 0.00000 0.00000 0.04171 7 R7 -0.06489 0.00329 0.00000 0.04178 8 R8 0.00000 0.00000 0.00000 0.05320 9 R9 0.06489 -0.00329 0.00000 0.05558 10 R10 0.00000 0.00000 -0.00040 0.06215 11 R11 0.06489 0.00329 0.00000 0.06225 12 R12 0.00416 0.00000 0.00000 0.06462 13 R13 0.00346 0.00000 0.00000 0.06635 14 R14 0.00346 0.00000 0.00000 0.06900 15 R15 0.00416 0.00000 0.00046 0.07255 16 R16 -0.57797 0.00000 0.00000 0.07921 17 A1 0.01777 0.00131 0.00000 0.08143 18 A2 -0.01035 0.01434 0.00000 0.08214 19 A3 0.01969 -0.01028 -0.00035 0.08358 20 A4 -0.04444 -0.01067 0.00000 0.08618 21 A5 0.04363 0.01210 0.00000 0.09695 22 A6 -0.10782 -0.01006 0.00109 0.10141 23 A7 -0.04444 0.01067 0.00000 0.14771 24 A8 -0.01035 -0.01434 0.00000 0.14797 25 A9 -0.10782 0.01006 0.00000 0.15719 26 A10 0.01777 -0.00131 -0.00139 0.16008 27 A11 0.04363 -0.01210 0.00000 0.19030 28 A12 0.01969 0.01028 0.00388 0.33243 29 A13 0.01043 0.00508 0.00019 0.36029 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.01043 -0.00508 0.00000 0.36030 32 A16 0.01043 -0.00508 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.01043 0.00508 0.00000 0.36063 35 A19 -0.04363 -0.01210 0.00000 0.36063 36 A20 -0.01969 0.01028 0.00023 0.36070 37 A21 -0.01777 -0.00131 0.00000 0.36367 38 A22 -0.01969 -0.01028 0.00000 0.39292 39 A23 -0.04363 0.01210 -0.00388 0.40062 40 A24 -0.01777 0.00131 0.00000 0.41375 41 A25 0.10782 0.01006 0.00000 0.43221 42 A26 0.04444 0.01067 -0.00755 0.52766 43 A27 0.01035 -0.01434 0.000001000.00000 44 A28 0.10782 -0.01006 0.000001000.00000 45 A29 0.01035 0.01434 0.000001000.00000 46 A30 0.04444 -0.01067 0.000001000.00000 47 D1 0.01030 0.21584 0.000001000.00000 48 D2 0.00000 0.21896 0.000001000.00000 49 D3 0.00053 0.21055 0.000001000.00000 50 D4 0.00000 0.21271 0.000001000.00000 51 D5 -0.01030 0.21584 0.000001000.00000 52 D6 -0.00977 0.20742 0.000001000.00000 53 D7 0.00977 0.20742 0.000001000.00000 54 D8 -0.00053 0.21055 0.000001000.00000 55 D9 0.00000 0.20214 0.000001000.00000 56 D10 -0.01513 -0.08873 0.000001000.00000 57 D11 -0.01281 -0.08986 0.000001000.00000 58 D12 0.16540 -0.08167 0.000001000.00000 59 D13 0.16772 -0.08280 0.000001000.00000 60 D14 0.05461 -0.09651 0.000001000.00000 61 D15 0.05694 -0.09765 0.000001000.00000 62 D16 -0.05461 -0.09651 0.000001000.00000 63 D17 -0.05694 -0.09765 0.000001000.00000 64 D18 -0.16540 -0.08167 0.000001000.00000 65 D19 -0.16772 -0.08280 0.000001000.00000 66 D20 0.01513 -0.08873 0.000001000.00000 67 D21 0.01281 -0.08986 0.000001000.00000 68 D22 0.01281 -0.08986 0.000001000.00000 69 D23 -0.16772 -0.08280 0.000001000.00000 70 D24 0.01513 -0.08873 0.000001000.00000 71 D25 -0.16540 -0.08167 0.000001000.00000 72 D26 0.16772 -0.08280 0.000001000.00000 73 D27 -0.01281 -0.08986 0.000001000.00000 74 D28 0.16540 -0.08167 0.000001000.00000 75 D29 -0.01513 -0.08873 0.000001000.00000 76 D30 -0.05694 -0.09765 0.000001000.00000 77 D31 -0.05461 -0.09651 0.000001000.00000 78 D32 0.05694 -0.09765 0.000001000.00000 79 D33 0.05461 -0.09651 0.000001000.00000 80 D34 0.00000 0.20214 0.000001000.00000 81 D35 -0.00053 0.21055 0.000001000.00000 82 D36 0.00977 0.20742 0.000001000.00000 83 D37 -0.00977 0.20742 0.000001000.00000 84 D38 -0.01030 0.21584 0.000001000.00000 85 D39 0.00000 0.21271 0.000001000.00000 86 D40 0.00053 0.21055 0.000001000.00000 87 D41 0.00000 0.21896 0.000001000.00000 88 D42 0.01030 0.21584 0.000001000.00000 RFO step: Lambda0=6.070415413D-03 Lambda=-1.18123534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02231800 RMS(Int)= 0.00040928 Iteration 2 RMS(Cart)= 0.00053777 RMS(Int)= 0.00013311 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02973 0.00010 0.00000 0.00066 0.00066 2.03039 R2 2.02864 0.00016 0.00000 0.00106 0.00106 2.02970 R3 4.02568 0.00357 0.00000 -0.04085 -0.04067 3.98500 R4 2.61182 -0.00072 0.00000 0.00308 0.00291 2.61473 R5 2.02864 0.00016 0.00000 0.00106 0.00106 2.02970 R6 2.02973 0.00010 0.00000 0.00066 0.00066 2.03039 R7 2.61182 -0.00072 0.00000 0.00305 0.00291 2.61473 R8 2.03590 -0.00116 0.00000 -0.00057 -0.00057 2.03533 R9 2.61182 -0.00072 0.00000 0.00308 0.00291 2.61473 R10 2.03590 -0.00116 0.00000 -0.00057 -0.00057 2.03533 R11 2.61182 -0.00072 0.00000 0.00305 0.00291 2.61473 R12 2.02864 0.00016 0.00000 0.00106 0.00106 2.02970 R13 2.02973 0.00010 0.00000 0.00066 0.00066 2.03039 R14 2.02973 0.00010 0.00000 0.00066 0.00066 2.03039 R15 2.02864 0.00016 0.00000 0.00106 0.00106 2.02970 R16 4.02568 0.00357 0.00000 -0.04085 -0.04067 3.98500 A1 2.00602 -0.00003 0.00000 -0.00685 -0.00703 1.99899 A2 1.60591 -0.00064 0.00000 0.00398 0.00439 1.61030 A3 2.07136 -0.00004 0.00000 -0.00279 -0.00294 2.06842 A4 1.75050 0.00111 0.00000 0.00999 0.00996 1.76046 A5 2.09656 -0.00039 0.00000 -0.00728 -0.00755 2.08901 A6 1.78834 0.00045 0.00000 0.01988 0.01949 1.80782 A7 1.75050 0.00111 0.00000 0.00991 0.00996 1.76046 A8 1.60591 -0.00064 0.00000 0.00409 0.00439 1.61030 A9 1.78834 0.00045 0.00000 0.01980 0.01949 1.80782 A10 2.00602 -0.00003 0.00000 -0.00684 -0.00703 1.99899 A11 2.09656 -0.00039 0.00000 -0.00719 -0.00755 2.08901 A12 2.07136 -0.00004 0.00000 -0.00286 -0.00294 2.06842 A13 2.05609 -0.00144 0.00000 -0.00290 -0.00306 2.05304 A14 2.10179 0.00276 0.00000 0.00594 0.00622 2.10801 A15 2.05609 -0.00144 0.00000 -0.00286 -0.00306 2.05304 A16 2.05609 -0.00144 0.00000 -0.00286 -0.00306 2.05304 A17 2.10179 0.00276 0.00000 0.00594 0.00622 2.10801 A18 2.05609 -0.00144 0.00000 -0.00290 -0.00306 2.05304 A19 2.09656 -0.00039 0.00000 -0.00719 -0.00755 2.08901 A20 2.07136 -0.00004 0.00000 -0.00286 -0.00294 2.06842 A21 2.00602 -0.00003 0.00000 -0.00684 -0.00703 1.99899 A22 2.07136 -0.00004 0.00000 -0.00279 -0.00294 2.06842 A23 2.09656 -0.00039 0.00000 -0.00728 -0.00755 2.08901 A24 2.00602 -0.00003 0.00000 -0.00685 -0.00703 1.99899 A25 1.78834 0.00045 0.00000 0.01980 0.01949 1.80782 A26 1.75050 0.00111 0.00000 0.00991 0.00996 1.76046 A27 1.60591 -0.00064 0.00000 0.00409 0.00439 1.61030 A28 1.78834 0.00045 0.00000 0.01988 0.01949 1.80782 A29 1.60591 -0.00064 0.00000 0.00398 0.00439 1.61030 A30 1.75050 0.00111 0.00000 0.00999 0.00996 1.76046 D1 2.02101 -0.00003 0.00000 -0.00564 -0.00492 2.01610 D2 0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 D3 -2.09390 0.00014 0.00000 -0.00227 -0.00165 -2.09555 D4 0.00000 0.00000 0.00000 -0.00076 0.00000 0.00000 D5 -2.02101 0.00003 0.00000 0.00409 0.00492 -2.01610 D6 2.16827 0.00017 0.00000 0.00261 0.00327 2.17154 D7 -2.16827 -0.00017 0.00000 -0.00410 -0.00327 -2.17154 D8 2.09390 -0.00014 0.00000 0.00076 0.00165 2.09555 D9 0.00000 0.00000 0.00000 -0.00073 0.00000 0.00000 D10 -2.98200 0.00107 0.00000 0.05799 0.05793 -2.92407 D11 0.55905 0.00172 0.00000 0.05822 0.05839 0.61744 D12 -0.34982 0.00006 0.00000 0.01943 0.01959 -0.33023 D13 -3.09195 0.00071 0.00000 0.01966 0.02005 -3.07191 D14 1.56778 0.00158 0.00000 0.04242 0.04214 1.60992 D15 -1.17436 0.00223 0.00000 0.04264 0.04259 -1.13176 D16 -1.56778 -0.00158 0.00000 -0.04172 -0.04214 -1.60992 D17 1.17436 -0.00223 0.00000 -0.04194 -0.04259 1.13176 D18 0.34982 -0.00006 0.00000 -0.01884 -0.01959 0.33023 D19 3.09195 -0.00071 0.00000 -0.01906 -0.02005 3.07191 D20 2.98200 -0.00107 0.00000 -0.05735 -0.05793 2.92407 D21 -0.55905 -0.00172 0.00000 -0.05757 -0.05839 -0.61744 D22 0.55905 0.00172 0.00000 0.05822 0.05839 0.61744 D23 -3.09195 0.00071 0.00000 0.01966 0.02005 -3.07191 D24 -2.98200 0.00107 0.00000 0.05799 0.05793 -2.92407 D25 -0.34982 0.00006 0.00000 0.01943 0.01959 -0.33023 D26 3.09195 -0.00071 0.00000 -0.01906 -0.02005 3.07191 D27 -0.55905 -0.00172 0.00000 -0.05757 -0.05839 -0.61744 D28 0.34982 -0.00006 0.00000 -0.01884 -0.01959 0.33023 D29 2.98200 -0.00107 0.00000 -0.05735 -0.05793 2.92407 D30 -1.17436 0.00223 0.00000 0.04264 0.04259 -1.13176 D31 1.56778 0.00158 0.00000 0.04242 0.04214 1.60992 D32 1.17436 -0.00223 0.00000 -0.04194 -0.04259 1.13176 D33 -1.56778 -0.00158 0.00000 -0.04172 -0.04214 -1.60992 D34 0.00000 0.00000 0.00000 -0.00073 0.00000 0.00000 D35 -2.09390 0.00014 0.00000 -0.00227 -0.00165 -2.09555 D36 2.16827 0.00017 0.00000 0.00261 0.00327 2.17154 D37 -2.16827 -0.00017 0.00000 -0.00410 -0.00327 -2.17154 D38 2.02101 -0.00003 0.00000 -0.00564 -0.00492 2.01610 D39 0.00000 0.00000 0.00000 -0.00076 0.00000 0.00000 D40 2.09390 -0.00014 0.00000 0.00076 0.00165 2.09555 D41 0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 D42 -2.02101 0.00003 0.00000 0.00409 0.00492 -2.01610 Item Value Threshold Converged? Maximum Force 0.003567 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.104751 0.001800 NO RMS Displacement 0.022454 0.001200 NO Predicted change in Energy=-6.200728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142575 -0.251722 0.027968 2 1 0 -0.040963 0.068251 1.037099 3 1 0 1.134367 -0.048711 -0.330863 4 6 0 -0.913454 1.388528 -0.772849 5 1 0 -0.124472 1.906549 -1.285477 6 1 0 -1.139487 1.774505 0.204057 7 6 0 -1.930388 0.796233 -1.500535 8 1 0 -1.749384 0.600701 -2.544106 9 6 0 -0.548952 -1.349447 -0.452952 10 1 0 -0.214140 -1.783879 -1.379887 11 6 0 -1.856934 -1.586288 -0.068785 12 1 0 -2.398375 -2.406628 -0.501806 13 1 0 -2.149403 -1.339020 0.935075 14 6 0 -2.912964 0.053962 -0.869602 15 1 0 -3.247927 0.367234 0.102033 16 1 0 -3.657215 -0.451368 -1.456419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074436 0.000000 3 H 1.074069 1.807318 0.000000 4 C 2.108773 2.404222 2.540587 0.000000 5 H 2.540587 2.963219 2.513763 1.074069 0.000000 6 H 2.404222 2.193631 2.963219 1.074436 1.807318 7 C 2.780595 3.246455 3.387446 1.383653 2.130818 8 H 3.304800 4.003403 3.692723 2.111115 2.435103 9 C 1.383653 2.118530 2.130818 2.780595 3.387446 10 H 2.111115 3.049949 2.435103 3.304800 3.692723 11 C 2.405923 2.694109 3.373531 3.199280 4.084320 12 H 3.373531 3.748419 4.250795 4.084320 4.938448 13 H 2.694109 2.536994 3.748419 3.447332 4.423224 14 C 3.199280 3.447332 4.084320 2.405923 3.373531 15 H 3.447332 3.353856 4.423224 2.694109 3.748419 16 H 4.084320 4.423224 4.938448 3.373531 4.250795 6 7 8 9 10 6 H 0.000000 7 C 2.118530 0.000000 8 H 3.049949 1.077050 0.000000 9 C 3.246455 2.758576 3.101136 0.000000 10 H 4.003403 3.101136 3.065714 1.077050 0.000000 11 C 3.447332 2.780595 3.304800 1.383653 2.111115 12 H 4.423224 3.387446 3.692723 2.130818 2.435103 13 H 3.353856 3.246455 4.003403 2.118530 3.049949 14 C 2.694109 1.383653 2.111115 2.780595 3.304800 15 H 2.536994 2.118530 3.049949 3.246455 4.003403 16 H 3.748419 2.130818 2.435103 3.387446 3.692723 11 12 13 14 15 11 C 0.000000 12 H 1.074069 0.000000 13 H 1.074436 1.807318 0.000000 14 C 2.108773 2.540587 2.404222 0.000000 15 H 2.404222 2.963219 2.193631 1.074436 0.000000 16 H 2.540587 2.513763 2.963219 1.074069 1.807318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202962 1.054387 0.180723 2 1 0 -1.268497 1.096815 1.252320 3 1 0 -2.125398 1.256881 -0.330873 4 6 0 -1.202962 -1.054387 0.180723 5 1 0 -2.125398 -1.256881 -0.330873 6 1 0 -1.268497 -1.096815 1.252320 7 6 0 0.000000 -1.379288 -0.420790 8 1 0 0.000000 -1.532857 -1.486836 9 6 0 0.000000 1.379288 -0.420790 10 1 0 0.000000 1.532857 -1.486836 11 6 0 1.202962 1.054387 0.180723 12 1 0 2.125398 1.256881 -0.330873 13 1 0 1.268497 1.096815 1.252320 14 6 0 1.202962 -1.054387 0.180723 15 1 0 1.268497 -1.096815 1.252320 16 1 0 2.125398 -1.256881 -0.330873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451944 3.8284394 2.4165238 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.6799014108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602546830 A.U. after 10 cycles Convg = 0.1845D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001312467 -0.002368346 -0.000347086 2 1 0.000043592 0.000113143 0.000056635 3 1 0.000090454 -0.000299537 -0.000045403 4 6 -0.001058820 0.001314794 -0.002145300 5 1 -0.000170995 0.000106551 -0.000243667 6 1 0.000088329 0.000043655 0.000090560 7 6 -0.000389995 0.000439966 0.001991005 8 1 -0.000510834 0.000731933 0.000461027 9 6 -0.000608913 0.000779995 0.001824994 10 1 0.000140230 -0.000279315 0.000954747 11 6 0.001706260 -0.002105509 -0.000328031 12 1 0.000244710 -0.000196579 -0.000037939 13 1 -0.000124728 0.000000798 0.000048490 14 6 -0.000665027 0.001577631 -0.002126245 15 1 -0.000079991 -0.000068689 0.000082416 16 1 -0.000016739 0.000209509 -0.000236203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368346 RMS 0.000923285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002799710 RMS 0.000621776 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00604 0.01419 0.01745 0.02085 0.03021 Eigenvalues --- 0.04122 0.04214 0.05348 0.05531 0.06060 Eigenvalues --- 0.06231 0.06493 0.06693 0.06915 0.07226 Eigenvalues --- 0.07904 0.08198 0.08268 0.08430 0.08653 Eigenvalues --- 0.09873 0.10255 0.14785 0.14816 0.15996 Eigenvalues --- 0.16022 0.19219 0.33086 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36070 0.36367 0.39311 0.39971 0.41446 Eigenvalues --- 0.43158 0.524001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00316 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00316 0.00000 -0.00316 0.00000 R11 R12 R13 R14 R15 1 0.00316 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00129 0.01410 -0.00983 -0.01044 A5 A6 A7 A8 A9 1 0.01161 -0.00949 0.01044 -0.01410 0.00949 A10 A11 A12 A13 A14 1 -0.00129 -0.01161 0.00983 0.00507 0.00000 A15 A16 A17 A18 A19 1 -0.00507 -0.00507 0.00000 0.00507 -0.01161 A20 A21 A22 A23 A24 1 0.00983 -0.00129 -0.00983 0.01161 0.00129 A25 A26 A27 A28 A29 1 0.00949 0.01044 -0.01410 -0.00949 0.01410 A30 D1 D2 D3 D4 1 -0.01044 0.21538 0.21856 0.21078 0.21221 D5 D6 D7 D8 D9 1 0.21538 0.20761 0.20761 0.21078 0.20301 D10 D11 D12 D13 D14 1 -0.08863 -0.08975 -0.08223 -0.08335 -0.09636 D15 D16 D17 D18 D19 1 -0.09748 -0.09636 -0.09748 -0.08223 -0.08335 D20 D21 D22 D23 D24 1 -0.08863 -0.08975 -0.08975 -0.08335 -0.08863 D25 D26 D27 D28 D29 1 -0.08223 -0.08335 -0.08975 -0.08223 -0.08863 D30 D31 D32 D33 D34 1 -0.09748 -0.09636 -0.09748 -0.09636 0.20301 D35 D36 D37 D38 D39 1 0.21078 0.20761 0.20761 0.21538 0.21221 D40 D41 D42 1 0.21078 0.21856 0.21538 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00604 2 R2 -0.00416 0.00000 0.00000 0.01419 3 R3 0.57909 0.00000 0.00060 0.01745 4 R4 -0.06461 -0.00316 0.00000 0.02085 5 R5 -0.00416 0.00000 0.00008 0.03021 6 R6 -0.00346 0.00000 0.00000 0.04122 7 R7 -0.06461 0.00316 0.00000 0.04214 8 R8 0.00000 0.00000 0.00000 0.05348 9 R9 0.06461 -0.00316 0.00000 0.05531 10 R10 0.00000 0.00000 -0.00027 0.06060 11 R11 0.06461 0.00316 0.00000 0.06231 12 R12 0.00416 0.00000 0.00000 0.06493 13 R13 0.00346 0.00000 0.00000 0.06693 14 R14 0.00346 0.00000 0.00000 0.06915 15 R15 0.00416 0.00000 0.00006 0.07226 16 R16 -0.57909 0.00000 0.00000 0.07904 17 A1 0.01920 0.00129 0.00000 0.08198 18 A2 -0.00978 0.01410 0.00000 0.08268 19 A3 0.02185 -0.00983 0.00035 0.08430 20 A4 -0.04570 -0.01044 0.00000 0.08653 21 A5 0.04646 0.01161 0.00000 0.09873 22 A6 -0.10795 -0.00949 0.00030 0.10255 23 A7 -0.04570 0.01044 0.00000 0.14785 24 A8 -0.00978 -0.01410 0.00000 0.14816 25 A9 -0.10795 0.00949 0.00000 0.15996 26 A10 0.01920 -0.00129 -0.00099 0.16022 27 A11 0.04646 -0.01161 0.00000 0.19219 28 A12 0.02185 0.00983 0.00227 0.33086 29 A13 0.00989 0.00507 0.00016 0.36029 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00989 -0.00507 0.00000 0.36030 32 A16 0.00989 -0.00507 0.00000 0.36030 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00989 0.00507 0.00000 0.36063 35 A19 -0.04646 -0.01161 0.00000 0.36063 36 A20 -0.02185 0.00983 0.00006 0.36070 37 A21 -0.01920 -0.00129 0.00000 0.36367 38 A22 -0.02185 -0.00983 0.00000 0.39311 39 A23 -0.04646 0.01161 -0.00193 0.39971 40 A24 -0.01920 0.00129 0.00000 0.41446 41 A25 0.10795 0.00949 0.00000 0.43158 42 A26 0.04570 0.01044 -0.00484 0.52400 43 A27 0.00978 -0.01410 0.000001000.00000 44 A28 0.10795 -0.00949 0.000001000.00000 45 A29 0.00978 0.01410 0.000001000.00000 46 A30 0.04570 -0.01044 0.000001000.00000 47 D1 0.01127 0.21538 0.000001000.00000 48 D2 0.00000 0.21856 0.000001000.00000 49 D3 0.00014 0.21078 0.000001000.00000 50 D4 0.00000 0.21221 0.000001000.00000 51 D5 -0.01127 0.21538 0.000001000.00000 52 D6 -0.01113 0.20761 0.000001000.00000 53 D7 0.01113 0.20761 0.000001000.00000 54 D8 -0.00014 0.21078 0.000001000.00000 55 D9 0.00000 0.20301 0.000001000.00000 56 D10 -0.01507 -0.08863 0.000001000.00000 57 D11 -0.01288 -0.08975 0.000001000.00000 58 D12 0.16415 -0.08223 0.000001000.00000 59 D13 0.16634 -0.08335 0.000001000.00000 60 D14 0.05334 -0.09636 0.000001000.00000 61 D15 0.05553 -0.09748 0.000001000.00000 62 D16 -0.05334 -0.09636 0.000001000.00000 63 D17 -0.05553 -0.09748 0.000001000.00000 64 D18 -0.16415 -0.08223 0.000001000.00000 65 D19 -0.16634 -0.08335 0.000001000.00000 66 D20 0.01507 -0.08863 0.000001000.00000 67 D21 0.01288 -0.08975 0.000001000.00000 68 D22 0.01288 -0.08975 0.000001000.00000 69 D23 -0.16634 -0.08335 0.000001000.00000 70 D24 0.01507 -0.08863 0.000001000.00000 71 D25 -0.16415 -0.08223 0.000001000.00000 72 D26 0.16634 -0.08335 0.000001000.00000 73 D27 -0.01288 -0.08975 0.000001000.00000 74 D28 0.16415 -0.08223 0.000001000.00000 75 D29 -0.01507 -0.08863 0.000001000.00000 76 D30 -0.05553 -0.09748 0.000001000.00000 77 D31 -0.05334 -0.09636 0.000001000.00000 78 D32 0.05553 -0.09748 0.000001000.00000 79 D33 0.05334 -0.09636 0.000001000.00000 80 D34 0.00000 0.20301 0.000001000.00000 81 D35 -0.00014 0.21078 0.000001000.00000 82 D36 0.01113 0.20761 0.000001000.00000 83 D37 -0.01113 0.20761 0.000001000.00000 84 D38 -0.01127 0.21538 0.000001000.00000 85 D39 0.00000 0.21221 0.000001000.00000 86 D40 0.00014 0.21078 0.000001000.00000 87 D41 0.00000 0.21856 0.000001000.00000 88 D42 0.01127 0.21538 0.000001000.00000 RFO step: Lambda0=6.043168225D-03 Lambda=-1.00319199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513627 RMS(Int)= 0.00001564 Iteration 2 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00008 0.00000 0.00033 0.00033 2.03072 R2 2.02970 0.00004 0.00000 0.00019 0.00019 2.02989 R3 3.98500 0.00280 0.00000 0.00339 0.00334 3.98835 R4 2.61473 -0.00076 0.00000 -0.00026 -0.00022 2.61451 R5 2.02970 0.00004 0.00000 0.00019 0.00019 2.02989 R6 2.03039 0.00008 0.00000 0.00033 0.00033 2.03072 R7 2.61473 -0.00076 0.00000 -0.00026 -0.00022 2.61451 R8 2.03533 -0.00067 0.00000 -0.00028 -0.00028 2.03505 R9 2.61473 -0.00076 0.00000 -0.00026 -0.00022 2.61451 R10 2.03533 -0.00067 0.00000 -0.00028 -0.00028 2.03505 R11 2.61473 -0.00076 0.00000 -0.00026 -0.00022 2.61451 R12 2.02970 0.00004 0.00000 0.00019 0.00019 2.02989 R13 2.03039 0.00008 0.00000 0.00033 0.00033 2.03072 R14 2.03039 0.00008 0.00000 0.00033 0.00033 2.03072 R15 2.02970 0.00004 0.00000 0.00019 0.00019 2.02989 R16 3.98500 0.00280 0.00000 0.00339 0.00334 3.98835 A1 1.99899 0.00004 0.00000 -0.00068 -0.00068 1.99831 A2 1.61030 -0.00049 0.00000 -0.00096 -0.00105 1.60924 A3 2.06842 0.00013 0.00000 0.00118 0.00117 2.06959 A4 1.76046 0.00063 0.00000 0.00157 0.00164 1.76210 A5 2.08901 -0.00024 0.00000 -0.00206 -0.00205 2.08696 A6 1.80782 -0.00001 0.00000 0.00236 0.00237 1.81019 A7 1.76046 0.00063 0.00000 0.00159 0.00164 1.76210 A8 1.61030 -0.00049 0.00000 -0.00099 -0.00105 1.60924 A9 1.80782 -0.00001 0.00000 0.00238 0.00237 1.81019 A10 1.99899 0.00004 0.00000 -0.00069 -0.00068 1.99831 A11 2.08901 -0.00024 0.00000 -0.00208 -0.00205 2.08696 A12 2.06842 0.00013 0.00000 0.00120 0.00117 2.06959 A13 2.05304 -0.00077 0.00000 -0.00073 -0.00066 2.05237 A14 2.10801 0.00155 0.00000 0.00260 0.00246 2.11048 A15 2.05304 -0.00077 0.00000 -0.00074 -0.00066 2.05237 A16 2.05304 -0.00077 0.00000 -0.00074 -0.00066 2.05237 A17 2.10801 0.00155 0.00000 0.00260 0.00246 2.11048 A18 2.05304 -0.00077 0.00000 -0.00073 -0.00066 2.05237 A19 2.08901 -0.00024 0.00000 -0.00208 -0.00205 2.08696 A20 2.06842 0.00013 0.00000 0.00120 0.00117 2.06959 A21 1.99899 0.00004 0.00000 -0.00069 -0.00068 1.99831 A22 2.06842 0.00013 0.00000 0.00118 0.00117 2.06959 A23 2.08901 -0.00024 0.00000 -0.00206 -0.00205 2.08696 A24 1.99899 0.00004 0.00000 -0.00068 -0.00068 1.99831 A25 1.80782 -0.00001 0.00000 0.00238 0.00237 1.81019 A26 1.76046 0.00063 0.00000 0.00159 0.00164 1.76210 A27 1.61030 -0.00049 0.00000 -0.00099 -0.00105 1.60924 A28 1.80782 -0.00001 0.00000 0.00236 0.00237 1.81019 A29 1.61030 -0.00049 0.00000 -0.00096 -0.00105 1.60924 A30 1.76046 0.00063 0.00000 0.00157 0.00164 1.76210 D1 2.01610 0.00001 0.00000 -0.00050 -0.00073 2.01537 D2 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D3 -2.09555 0.00001 0.00000 -0.00117 -0.00134 -2.09689 D4 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D5 -2.01610 -0.00001 0.00000 0.00093 0.00073 -2.01537 D6 2.17154 0.00000 0.00000 -0.00046 -0.00062 2.17093 D7 -2.17154 0.00000 0.00000 0.00088 0.00062 -2.17093 D8 2.09555 -0.00001 0.00000 0.00160 0.00134 2.09689 D9 0.00000 0.00000 0.00000 0.00021 0.00000 0.00000 D10 -2.92407 0.00013 0.00000 0.00980 0.00978 -2.91429 D11 0.61744 0.00028 0.00000 0.00687 0.00680 0.62424 D12 -0.33023 0.00002 0.00000 0.00650 0.00649 -0.32374 D13 -3.07191 0.00016 0.00000 0.00357 0.00352 -3.06839 D14 1.60992 0.00068 0.00000 0.00914 0.00921 1.61913 D15 -1.13176 0.00082 0.00000 0.00620 0.00624 -1.12552 D16 -1.60992 -0.00068 0.00000 -0.00933 -0.00921 -1.61913 D17 1.13176 -0.00082 0.00000 -0.00640 -0.00624 1.12552 D18 0.33023 -0.00002 0.00000 -0.00667 -0.00649 0.32374 D19 3.07191 -0.00016 0.00000 -0.00374 -0.00352 3.06839 D20 2.92407 -0.00013 0.00000 -0.00998 -0.00978 2.91429 D21 -0.61744 -0.00028 0.00000 -0.00705 -0.00680 -0.62424 D22 0.61744 0.00028 0.00000 0.00687 0.00680 0.62424 D23 -3.07191 0.00016 0.00000 0.00357 0.00352 -3.06839 D24 -2.92407 0.00013 0.00000 0.00980 0.00978 -2.91429 D25 -0.33023 0.00002 0.00000 0.00650 0.00649 -0.32374 D26 3.07191 -0.00016 0.00000 -0.00374 -0.00352 3.06839 D27 -0.61744 -0.00028 0.00000 -0.00705 -0.00680 -0.62424 D28 0.33023 -0.00002 0.00000 -0.00667 -0.00649 0.32374 D29 2.92407 -0.00013 0.00000 -0.00998 -0.00978 2.91429 D30 -1.13176 0.00082 0.00000 0.00620 0.00624 -1.12552 D31 1.60992 0.00068 0.00000 0.00914 0.00921 1.61913 D32 1.13176 -0.00082 0.00000 -0.00640 -0.00624 1.12552 D33 -1.60992 -0.00068 0.00000 -0.00933 -0.00921 -1.61913 D34 0.00000 0.00000 0.00000 0.00021 0.00000 0.00000 D35 -2.09555 0.00001 0.00000 -0.00117 -0.00134 -2.09689 D36 2.17154 0.00000 0.00000 -0.00046 -0.00062 2.17093 D37 -2.17154 0.00000 0.00000 0.00088 0.00062 -2.17093 D38 2.01610 0.00001 0.00000 -0.00050 -0.00073 2.01537 D39 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D40 2.09555 -0.00001 0.00000 0.00160 0.00134 2.09689 D41 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D42 -2.01610 -0.00001 0.00000 0.00093 0.00073 -2.01537 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.022576 0.001800 NO RMS Displacement 0.005093 0.001200 NO Predicted change in Energy=-5.022262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143693 -0.252071 0.028107 2 1 0 -0.036914 0.071084 1.036936 3 1 0 1.135519 -0.052267 -0.332729 4 6 0 -0.913222 1.389555 -0.773382 5 1 0 -0.125958 1.907090 -1.289344 6 1 0 -1.135200 1.776968 0.204075 7 6 0 -1.933190 0.800326 -1.499088 8 1 0 -1.757323 0.612647 -2.544827 9 6 0 -0.547710 -1.351635 -0.448439 10 1 0 -0.208516 -1.792998 -1.370322 11 6 0 -1.857048 -1.587459 -0.068705 12 1 0 -2.395411 -2.408974 -0.503584 13 1 0 -2.153549 -1.341656 0.934516 14 6 0 -2.913963 0.054168 -0.870194 15 1 0 -3.251834 0.364227 0.101655 16 1 0 -3.656889 -0.449617 -1.460199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074609 0.000000 3 H 1.074171 1.807152 0.000000 4 C 2.110543 2.404897 2.543692 0.000000 5 H 2.543692 2.964865 2.519031 1.074171 0.000000 6 H 2.404897 2.193155 2.964865 1.074609 1.807152 7 C 2.784477 3.249474 3.391797 1.383538 2.129556 8 H 3.313849 4.010253 3.701895 2.110477 2.431702 9 C 1.383538 2.119288 2.129556 2.784477 3.391797 10 H 2.110477 3.049450 2.431702 3.313849 3.701895 11 C 2.407404 2.699276 3.373719 3.201560 4.086380 12 H 3.373719 3.753186 4.248615 4.086380 4.939256 13 H 2.699276 2.546854 3.753186 3.451788 4.428434 14 C 3.201560 3.451788 4.086380 2.407404 3.373719 15 H 3.451788 3.361011 4.428434 2.699276 3.753186 16 H 4.086380 4.428434 4.939256 3.373719 4.248615 6 7 8 9 10 6 H 0.000000 7 C 2.119288 0.000000 8 H 3.049450 1.076904 0.000000 9 C 3.249474 2.766651 3.117117 0.000000 10 H 4.010253 3.117117 3.092798 1.076904 0.000000 11 C 3.451788 2.784477 3.313849 1.383538 2.110477 12 H 4.428434 3.391797 3.701895 2.129556 2.431702 13 H 3.361011 3.249474 4.010253 2.119288 3.049450 14 C 2.699276 1.383538 2.110477 2.784477 3.313849 15 H 2.546854 2.119288 3.049450 3.249474 4.010253 16 H 3.753186 2.129556 2.431702 3.391797 3.701895 11 12 13 14 15 11 C 0.000000 12 H 1.074171 0.000000 13 H 1.074609 1.807152 0.000000 14 C 2.110543 2.543692 2.404897 0.000000 15 H 2.404897 2.964865 2.193155 1.074609 0.000000 16 H 2.543692 2.519031 2.964865 1.074171 1.807152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203702 1.055271 0.179848 2 1 0 -1.273427 1.096577 1.251397 3 1 0 -2.124308 1.259515 -0.334558 4 6 0 -1.203702 -1.055271 0.179848 5 1 0 -2.124308 -1.259515 -0.334558 6 1 0 -1.273427 -1.096577 1.251397 7 6 0 0.000000 -1.383326 -0.418196 8 1 0 0.000000 -1.546399 -1.482682 9 6 0 0.000000 1.383326 -0.418196 10 1 0 0.000000 1.546399 -1.482682 11 6 0 1.203702 1.055271 0.179848 12 1 0 2.124308 1.259515 -0.334558 13 1 0 1.273427 1.096577 1.251397 14 6 0 1.203702 -1.055271 0.179848 15 1 0 1.273427 -1.096577 1.251397 16 1 0 2.124308 -1.259515 -0.334558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5441356 3.8176094 2.4098019 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.5341217630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602625599 A.U. after 8 cycles Convg = 0.9757D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001460184 -0.002167311 -0.000003052 2 1 -0.000127117 0.000162434 -0.000139241 3 1 0.000066728 -0.000206400 0.000029328 4 6 -0.000959431 0.001590894 -0.001837916 5 1 -0.000138687 0.000112656 -0.000126444 6 1 0.000116140 -0.000215400 0.000045229 7 6 -0.000027967 -0.000086805 0.001775326 8 1 -0.000294725 0.000411925 0.000408912 9 6 -0.000756803 0.001045240 0.001222630 10 1 0.000018473 -0.000074540 0.000646418 11 6 0.001441574 -0.002179733 -0.000003953 12 1 0.000162891 -0.000142216 0.000033982 13 1 -0.000091976 0.000185889 -0.000137540 14 6 -0.000978041 0.001578473 -0.001838816 15 1 0.000151282 -0.000191945 0.000046929 16 1 -0.000042524 0.000176840 -0.000121791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179733 RMS 0.000852993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002170573 RMS 0.000486084 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- 0.00603 0.01414 0.01720 0.02081 0.03836 Eigenvalues --- 0.04119 0.04210 0.05348 0.05525 0.06083 Eigenvalues --- 0.06231 0.06492 0.06703 0.06916 0.07217 Eigenvalues --- 0.07898 0.08207 0.08279 0.08348 0.08666 Eigenvalues --- 0.09893 0.10222 0.14806 0.14837 0.15683 Eigenvalues --- 0.16026 0.19250 0.31202 0.36030 0.36030 Eigenvalues --- 0.36030 0.36036 0.36063 0.36063 0.36063 Eigenvalues --- 0.36069 0.36367 0.38986 0.39327 0.41465 Eigenvalues --- 0.43151 0.486951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00314 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00314 0.00000 -0.00314 0.00000 R11 R12 R13 R14 R15 1 0.00314 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00127 0.01408 -0.00976 -0.01042 A5 A6 A7 A8 A9 1 0.01151 -0.00937 0.01042 -0.01408 0.00937 A10 A11 A12 A13 A14 1 -0.00127 -0.01151 0.00976 0.00502 0.00000 A15 A16 A17 A18 A19 1 -0.00502 -0.00502 0.00000 0.00502 -0.01151 A20 A21 A22 A23 A24 1 0.00976 -0.00127 -0.00976 0.01151 0.00127 A25 A26 A27 A28 A29 1 0.00937 0.01042 -0.01408 -0.00937 0.01408 A30 D1 D2 D3 D4 1 -0.01042 0.21536 0.21854 0.21088 0.21219 D5 D6 D7 D8 D9 1 0.21536 0.20770 0.20770 0.21088 0.20321 D10 D11 D12 D13 D14 1 -0.08849 -0.08959 -0.08223 -0.08333 -0.09627 D15 D16 D17 D18 D19 1 -0.09737 -0.09627 -0.09737 -0.08223 -0.08333 D20 D21 D22 D23 D24 1 -0.08849 -0.08959 -0.08959 -0.08333 -0.08849 D25 D26 D27 D28 D29 1 -0.08223 -0.08333 -0.08959 -0.08223 -0.08849 D30 D31 D32 D33 D34 1 -0.09737 -0.09627 -0.09737 -0.09627 0.20321 D35 D36 D37 D38 D39 1 0.21088 0.20770 0.20770 0.21536 0.21219 D40 D41 D42 1 0.21088 0.21854 0.21536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00603 2 R2 -0.00416 0.00000 0.00000 0.01414 3 R3 0.57931 0.00000 0.00119 0.01720 4 R4 -0.06455 -0.00314 0.00000 0.02081 5 R5 -0.00416 0.00000 0.00048 0.03836 6 R6 -0.00346 0.00000 0.00000 0.04119 7 R7 -0.06455 0.00314 0.00000 0.04210 8 R8 0.00000 0.00000 0.00000 0.05348 9 R9 0.06455 -0.00314 0.00000 0.05525 10 R10 0.00000 0.00000 -0.00019 0.06083 11 R11 0.06455 0.00314 0.00000 0.06231 12 R12 0.00416 0.00000 0.00000 0.06492 13 R13 0.00346 0.00000 0.00000 0.06703 14 R14 0.00346 0.00000 0.00000 0.06916 15 R15 0.00416 0.00000 0.00007 0.07217 16 R16 -0.57931 0.00000 0.00000 0.07898 17 A1 0.01929 0.00127 0.00000 0.08207 18 A2 -0.00950 0.01408 0.00000 0.08279 19 A3 0.02200 -0.00976 -0.00034 0.08348 20 A4 -0.04600 -0.01042 0.00000 0.08666 21 A5 0.04678 0.01151 0.00000 0.09893 22 A6 -0.10801 -0.00937 0.00023 0.10222 23 A7 -0.04600 0.01042 0.00000 0.14806 24 A8 -0.00950 -0.01408 0.00000 0.14837 25 A9 -0.10801 0.00937 0.00066 0.15683 26 A10 0.01929 -0.00127 0.00000 0.16026 27 A11 0.04678 -0.01151 0.00000 0.19250 28 A12 0.02200 0.00976 0.00253 0.31202 29 A13 0.00980 0.00502 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00980 -0.00502 0.00000 0.36030 32 A16 0.00980 -0.00502 -0.00010 0.36036 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00980 0.00502 0.00000 0.36063 35 A19 -0.04678 -0.01151 0.00000 0.36063 36 A20 -0.02200 0.00976 0.00001 0.36069 37 A21 -0.01929 -0.00127 0.00000 0.36367 38 A22 -0.02200 -0.00976 -0.00168 0.38986 39 A23 -0.04678 0.01151 0.00000 0.39327 40 A24 -0.01929 0.00127 0.00000 0.41465 41 A25 0.10801 0.00937 0.00000 0.43151 42 A26 0.04600 0.01042 -0.00304 0.48695 43 A27 0.00950 -0.01408 0.000001000.00000 44 A28 0.10801 -0.00937 0.000001000.00000 45 A29 0.00950 0.01408 0.000001000.00000 46 A30 0.04600 -0.01042 0.000001000.00000 47 D1 0.01140 0.21536 0.000001000.00000 48 D2 0.00000 0.21854 0.000001000.00000 49 D3 -0.00001 0.21088 0.000001000.00000 50 D4 0.00000 0.21219 0.000001000.00000 51 D5 -0.01140 0.21536 0.000001000.00000 52 D6 -0.01141 0.20770 0.000001000.00000 53 D7 0.01141 0.20770 0.000001000.00000 54 D8 0.00001 0.21088 0.000001000.00000 55 D9 0.00000 0.20321 0.000001000.00000 56 D10 -0.01516 -0.08849 0.000001000.00000 57 D11 -0.01301 -0.08959 0.000001000.00000 58 D12 0.16394 -0.08223 0.000001000.00000 59 D13 0.16609 -0.08333 0.000001000.00000 60 D14 0.05309 -0.09627 0.000001000.00000 61 D15 0.05524 -0.09737 0.000001000.00000 62 D16 -0.05309 -0.09627 0.000001000.00000 63 D17 -0.05524 -0.09737 0.000001000.00000 64 D18 -0.16394 -0.08223 0.000001000.00000 65 D19 -0.16609 -0.08333 0.000001000.00000 66 D20 0.01516 -0.08849 0.000001000.00000 67 D21 0.01301 -0.08959 0.000001000.00000 68 D22 0.01301 -0.08959 0.000001000.00000 69 D23 -0.16609 -0.08333 0.000001000.00000 70 D24 0.01516 -0.08849 0.000001000.00000 71 D25 -0.16394 -0.08223 0.000001000.00000 72 D26 0.16609 -0.08333 0.000001000.00000 73 D27 -0.01301 -0.08959 0.000001000.00000 74 D28 0.16394 -0.08223 0.000001000.00000 75 D29 -0.01516 -0.08849 0.000001000.00000 76 D30 -0.05524 -0.09737 0.000001000.00000 77 D31 -0.05309 -0.09627 0.000001000.00000 78 D32 0.05524 -0.09737 0.000001000.00000 79 D33 0.05309 -0.09627 0.000001000.00000 80 D34 0.00000 0.20321 0.000001000.00000 81 D35 0.00001 0.21088 0.000001000.00000 82 D36 0.01141 0.20770 0.000001000.00000 83 D37 -0.01141 0.20770 0.000001000.00000 84 D38 -0.01140 0.21536 0.000001000.00000 85 D39 0.00000 0.21219 0.000001000.00000 86 D40 -0.00001 0.21088 0.000001000.00000 87 D41 0.00000 0.21854 0.000001000.00000 88 D42 0.01140 0.21536 0.000001000.00000 RFO step: Lambda0=6.030883408D-03 Lambda=-1.39995026D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00906872 RMS(Int)= 0.00005835 Iteration 2 RMS(Cart)= 0.00005606 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 -0.00006 0.00000 -0.00027 -0.00027 2.03044 R2 2.02989 0.00001 0.00000 0.00017 0.00017 2.03006 R3 3.98835 0.00217 0.00000 0.01139 0.01231 4.00066 R4 2.61451 -0.00058 0.00000 -0.00080 -0.00170 2.61281 R5 2.02989 0.00001 0.00000 0.00017 0.00017 2.03006 R6 2.03072 -0.00006 0.00000 -0.00027 -0.00027 2.03044 R7 2.61451 -0.00058 0.00000 -0.00092 -0.00170 2.61281 R8 2.03505 -0.00052 0.00000 -0.00048 -0.00048 2.03457 R9 2.61451 -0.00058 0.00000 -0.00080 -0.00170 2.61281 R10 2.03505 -0.00052 0.00000 -0.00048 -0.00048 2.03457 R11 2.61451 -0.00058 0.00000 -0.00092 -0.00170 2.61281 R12 2.02989 0.00001 0.00000 0.00017 0.00017 2.03006 R13 2.03072 -0.00006 0.00000 -0.00027 -0.00027 2.03044 R14 2.03072 -0.00006 0.00000 -0.00027 -0.00027 2.03044 R15 2.02989 0.00001 0.00000 0.00017 0.00017 2.03006 R16 3.98835 0.00217 0.00000 0.01139 0.01231 4.00066 A1 1.99831 0.00004 0.00000 -0.00011 -0.00011 1.99820 A2 1.60924 -0.00040 0.00000 -0.00444 -0.00268 1.60656 A3 2.06959 0.00009 0.00000 0.00255 0.00271 2.07230 A4 1.76210 0.00048 0.00000 0.00200 0.00072 1.76282 A5 2.08696 -0.00010 0.00000 -0.00151 -0.00170 2.08526 A6 1.81019 -0.00013 0.00000 0.00063 0.00033 1.81051 A7 1.76210 0.00048 0.00000 0.00158 0.00072 1.76282 A8 1.60924 -0.00040 0.00000 -0.00387 -0.00268 1.60656 A9 1.81019 -0.00013 0.00000 0.00025 0.00033 1.81051 A10 1.99831 0.00004 0.00000 -0.00006 -0.00011 1.99820 A11 2.08696 -0.00010 0.00000 -0.00105 -0.00170 2.08526 A12 2.06959 0.00009 0.00000 0.00216 0.00271 2.07230 A13 2.05237 -0.00067 0.00000 -0.00120 -0.00253 2.04984 A14 2.11048 0.00140 0.00000 0.00792 0.01046 2.12094 A15 2.05237 -0.00067 0.00000 -0.00099 -0.00253 2.04984 A16 2.05237 -0.00067 0.00000 -0.00099 -0.00253 2.04984 A17 2.11048 0.00140 0.00000 0.00792 0.01046 2.12094 A18 2.05237 -0.00067 0.00000 -0.00120 -0.00253 2.04984 A19 2.08696 -0.00010 0.00000 -0.00105 -0.00170 2.08526 A20 2.06959 0.00009 0.00000 0.00216 0.00271 2.07230 A21 1.99831 0.00004 0.00000 -0.00006 -0.00011 1.99820 A22 2.06959 0.00009 0.00000 0.00255 0.00271 2.07230 A23 2.08696 -0.00010 0.00000 -0.00151 -0.00170 2.08526 A24 1.99831 0.00004 0.00000 -0.00011 -0.00011 1.99820 A25 1.81019 -0.00013 0.00000 0.00025 0.00033 1.81051 A26 1.76210 0.00048 0.00000 0.00158 0.00072 1.76282 A27 1.60924 -0.00040 0.00000 -0.00387 -0.00268 1.60656 A28 1.81019 -0.00013 0.00000 0.00063 0.00033 1.81051 A29 1.60924 -0.00040 0.00000 -0.00444 -0.00268 1.60656 A30 1.76210 0.00048 0.00000 0.00200 0.00072 1.76282 D1 2.01537 0.00001 0.00000 -0.00517 -0.00064 2.01473 D2 0.00000 0.00000 0.00000 -0.00442 0.00000 0.00000 D3 -2.09689 0.00005 0.00000 -0.00554 -0.00208 -2.09897 D4 0.00000 0.00000 0.00000 -0.00429 0.00000 0.00000 D5 -2.01537 -0.00001 0.00000 -0.00355 0.00064 -2.01473 D6 2.17093 0.00004 0.00000 -0.00467 -0.00144 2.16948 D7 -2.17093 -0.00004 0.00000 -0.00373 0.00144 -2.16948 D8 2.09689 -0.00005 0.00000 -0.00298 0.00208 2.09897 D9 0.00000 0.00000 0.00000 -0.00411 0.00000 0.00000 D10 -2.91429 -0.00004 0.00000 0.01887 0.01924 -2.89505 D11 0.62424 -0.00001 0.00000 0.00325 0.00451 0.62875 D12 -0.32374 0.00003 0.00000 0.02069 0.02100 -0.30274 D13 -3.06839 0.00006 0.00000 0.00507 0.00626 -3.06213 D14 1.61913 0.00049 0.00000 0.02290 0.02130 1.64044 D15 -1.12552 0.00051 0.00000 0.00728 0.00657 -1.11895 D16 -1.61913 -0.00049 0.00000 -0.01901 -0.02130 -1.64044 D17 1.12552 -0.00051 0.00000 -0.00334 -0.00657 1.11895 D18 0.32374 -0.00003 0.00000 -0.01736 -0.02100 0.30274 D19 3.06839 -0.00006 0.00000 -0.00170 -0.00626 3.06213 D20 2.91429 0.00004 0.00000 -0.01529 -0.01924 2.89505 D21 -0.62424 0.00001 0.00000 0.00037 -0.00451 -0.62875 D22 0.62424 -0.00001 0.00000 0.00325 0.00451 0.62875 D23 -3.06839 0.00006 0.00000 0.00507 0.00626 -3.06213 D24 -2.91429 -0.00004 0.00000 0.01887 0.01924 -2.89505 D25 -0.32374 0.00003 0.00000 0.02069 0.02100 -0.30274 D26 3.06839 -0.00006 0.00000 -0.00170 -0.00626 3.06213 D27 -0.62424 0.00001 0.00000 0.00037 -0.00451 -0.62875 D28 0.32374 -0.00003 0.00000 -0.01736 -0.02100 0.30274 D29 2.91429 0.00004 0.00000 -0.01529 -0.01924 2.89505 D30 -1.12552 0.00051 0.00000 0.00728 0.00657 -1.11895 D31 1.61913 0.00049 0.00000 0.02290 0.02130 1.64044 D32 1.12552 -0.00051 0.00000 -0.00334 -0.00657 1.11895 D33 -1.61913 -0.00049 0.00000 -0.01901 -0.02130 -1.64044 D34 0.00000 0.00000 0.00000 -0.00411 0.00000 0.00000 D35 -2.09689 0.00005 0.00000 -0.00554 -0.00208 -2.09897 D36 2.17093 0.00004 0.00000 -0.00467 -0.00144 2.16948 D37 -2.17093 -0.00004 0.00000 -0.00373 0.00144 -2.16948 D38 2.01537 0.00001 0.00000 -0.00517 -0.00064 2.01473 D39 0.00000 0.00000 0.00000 -0.00429 0.00000 0.00000 D40 2.09689 -0.00005 0.00000 -0.00298 0.00208 2.09897 D41 0.00000 0.00000 0.00000 -0.00442 0.00000 0.00000 D42 -2.01537 -0.00001 0.00000 -0.00355 0.00064 -2.01473 Item Value Threshold Converged? Maximum Force 0.002171 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.038387 0.001800 NO RMS Displacement 0.009824 0.001200 NO Predicted change in Energy=-6.448579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148240 -0.253824 0.027099 2 1 0 -0.026342 0.076263 1.034589 3 1 0 1.138826 -0.058879 -0.340010 4 6 0 -0.911938 1.392870 -0.776864 5 1 0 -0.126692 1.906754 -1.299688 6 1 0 -1.125003 1.782730 0.201443 7 6 0 -1.936211 0.804594 -1.495531 8 1 0 -1.770850 0.632961 -2.545471 9 6 0 -0.547244 -1.352784 -0.442237 10 1 0 -0.199189 -1.808182 -1.353635 11 6 0 -1.857098 -1.592280 -0.069935 12 1 0 -2.390090 -2.414241 -0.510767 13 1 0 -2.162199 -1.349307 0.931239 14 6 0 -2.917276 0.054414 -0.873898 15 1 0 -3.260860 0.357160 0.098093 16 1 0 -3.655607 -0.448609 -1.470445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 H 1.074259 1.807042 0.000000 4 C 2.117058 2.408131 2.550303 0.000000 5 H 2.550303 2.968100 2.527098 1.074259 0.000000 6 H 2.408131 2.193905 2.968100 1.074464 1.807042 7 C 2.789909 3.252626 3.396567 1.382638 2.127785 8 H 3.329777 4.021200 3.716035 2.107881 2.424414 9 C 1.382638 2.120031 2.127785 2.789909 3.396567 10 H 2.107881 3.047068 2.424414 3.329777 3.716035 11 C 2.412937 2.712136 3.376362 3.210015 4.092656 12 H 3.376362 3.765374 4.246191 4.092656 4.941291 13 H 2.712136 2.569983 3.765374 3.464145 4.440974 14 C 3.210015 3.464145 4.092656 2.412937 3.376362 15 H 3.464145 3.379058 4.440974 2.712136 3.765374 16 H 4.092656 4.440974 4.941291 3.376362 4.246191 6 7 8 9 10 6 H 0.000000 7 C 2.120031 0.000000 8 H 3.047068 1.076650 0.000000 9 C 3.252626 2.773615 3.140698 0.000000 10 H 4.021200 3.140698 3.138435 1.076650 0.000000 11 C 3.464145 2.789909 3.329777 1.382638 2.107881 12 H 4.440974 3.396567 3.716035 2.127785 2.424414 13 H 3.379058 3.252626 4.021200 2.120031 3.047068 14 C 2.712136 1.382638 2.107881 2.789909 3.329777 15 H 2.569983 2.120031 3.047068 3.252626 4.021200 16 H 3.765374 2.127785 2.424414 3.396567 3.716035 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 H 1.074464 1.807042 0.000000 14 C 2.117058 2.550303 2.408131 0.000000 15 H 2.408131 2.968100 2.193905 1.074464 0.000000 16 H 2.550303 2.527098 2.968100 1.074259 1.807042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206468 1.058529 0.177977 2 1 0 -1.284992 1.096952 1.248878 3 1 0 -2.123095 1.263549 -0.343362 4 6 0 -1.206468 -1.058529 0.177977 5 1 0 -2.123095 -1.263549 -0.343362 6 1 0 -1.284992 -1.096952 1.248878 7 6 0 0.000000 -1.386807 -0.412239 8 1 0 0.000000 -1.569218 -1.473324 9 6 0 0.000000 1.386807 -0.412239 10 1 0 0.000000 1.569218 -1.473324 11 6 0 1.206468 1.058529 0.177977 12 1 0 2.123095 1.263549 -0.343362 13 1 0 1.284992 1.096952 1.248878 14 6 0 1.206468 -1.058529 0.177977 15 1 0 1.284992 -1.096952 1.248878 16 1 0 2.123095 -1.263549 -0.343362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355308 3.8020398 2.3964533 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.2689532522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602701006 A.U. after 9 cycles Convg = 0.6855D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000965581 -0.001428924 0.000558954 2 1 -0.000411535 0.000388393 -0.000167319 3 1 0.000043524 -0.000287058 0.000182988 4 6 -0.000844491 0.001382523 -0.000813675 5 1 -0.000271533 0.000202295 -0.000055928 6 1 0.000161085 -0.000501014 0.000266915 7 6 -0.000178604 0.000282800 -0.000209767 8 1 0.000271755 -0.000428409 0.000293154 9 6 0.000211071 -0.000322452 0.000085735 10 1 -0.000309791 0.000474863 -0.000147849 11 6 0.000911849 -0.001464787 0.000556354 12 1 0.000235836 -0.000158699 0.000192294 13 1 -0.000189962 0.000536282 -0.000156597 14 6 -0.000898223 0.001346660 -0.000816275 15 1 0.000382658 -0.000353125 0.000277637 16 1 -0.000079220 0.000330654 -0.000046622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464787 RMS 0.000577508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001454307 RMS 0.000280263 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00602 0.01412 0.01866 0.02067 0.03516 Eigenvalues --- 0.04127 0.04179 0.05349 0.05517 0.06013 Eigenvalues --- 0.06243 0.06479 0.06703 0.06916 0.07201 Eigenvalues --- 0.07893 0.08210 0.08233 0.08286 0.08680 Eigenvalues --- 0.09894 0.10163 0.14905 0.14932 0.15563 Eigenvalues --- 0.16019 0.19306 0.28763 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36063 0.36063 0.36063 Eigenvalues --- 0.36071 0.36367 0.38288 0.39338 0.41508 Eigenvalues --- 0.43155 0.465971000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00308 0.00000 -0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00308 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00123 0.01409 -0.00975 -0.01047 A5 A6 A7 A8 A9 1 0.01142 -0.00917 0.01047 -0.01409 0.00917 A10 A11 A12 A13 A14 1 -0.00123 -0.01142 0.00975 0.00478 0.00000 A15 A16 A17 A18 A19 1 -0.00478 -0.00478 0.00000 0.00478 -0.01142 A20 A21 A22 A23 A24 1 0.00975 -0.00123 -0.00975 0.01142 0.00123 A25 A26 A27 A28 A29 1 0.00917 0.01047 -0.01409 -0.00917 0.01409 A30 D1 D2 D3 D4 1 -0.01047 0.21538 0.21853 0.21093 0.21222 D5 D6 D7 D8 D9 1 0.21538 0.20778 0.20778 0.21093 0.20333 D10 D11 D12 D13 D14 1 -0.08835 -0.08935 -0.08230 -0.08330 -0.09626 D15 D16 D17 D18 D19 1 -0.09726 -0.09626 -0.09726 -0.08230 -0.08330 D20 D21 D22 D23 D24 1 -0.08835 -0.08935 -0.08935 -0.08330 -0.08835 D25 D26 D27 D28 D29 1 -0.08230 -0.08330 -0.08935 -0.08230 -0.08835 D30 D31 D32 D33 D34 1 -0.09726 -0.09626 -0.09726 -0.09626 0.20333 D35 D36 D37 D38 D39 1 0.21093 0.20778 0.20778 0.21538 0.21222 D40 D41 D42 1 0.21093 0.21853 0.21538 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00602 2 R2 -0.00416 0.00000 0.00000 0.01412 3 R3 0.57970 0.00000 0.00027 0.01866 4 R4 -0.06448 -0.00308 0.00000 0.02067 5 R5 -0.00416 0.00000 -0.00057 0.03516 6 R6 -0.00346 0.00000 0.00000 0.04127 7 R7 -0.06448 0.00308 0.00000 0.04179 8 R8 0.00000 0.00000 0.00000 0.05349 9 R9 0.06448 -0.00308 0.00000 0.05517 10 R10 0.00000 0.00000 0.00007 0.06013 11 R11 0.06448 0.00308 0.00000 0.06243 12 R12 0.00416 0.00000 0.00000 0.06479 13 R13 0.00346 0.00000 0.00000 0.06703 14 R14 0.00346 0.00000 0.00000 0.06916 15 R15 0.00416 0.00000 0.00013 0.07201 16 R16 -0.57970 0.00000 0.00000 0.07893 17 A1 0.01912 0.00123 0.00000 0.08210 18 A2 -0.00880 0.01409 -0.00058 0.08233 19 A3 0.02185 -0.00975 0.00000 0.08286 20 A4 -0.04651 -0.01047 0.00000 0.08680 21 A5 0.04678 0.01142 0.00000 0.09894 22 A6 -0.10817 -0.00917 0.00026 0.10163 23 A7 -0.04651 0.01047 0.00000 0.14905 24 A8 -0.00880 -0.01409 0.00000 0.14932 25 A9 -0.10817 0.00917 0.00190 0.15563 26 A10 0.01912 -0.00123 0.00000 0.16019 27 A11 0.04678 -0.01142 0.00000 0.19306 28 A12 0.02185 0.00975 0.00103 0.28763 29 A13 0.00972 0.00478 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00972 -0.00478 0.00000 0.36030 32 A16 0.00972 -0.00478 0.00008 0.36032 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00972 0.00478 0.00000 0.36063 35 A19 -0.04678 -0.01142 0.00000 0.36063 36 A20 -0.02185 0.00975 -0.00014 0.36071 37 A21 -0.01912 -0.00123 0.00000 0.36367 38 A22 -0.02185 -0.00975 -0.00061 0.38288 39 A23 -0.04678 0.01142 0.00000 0.39338 40 A24 -0.01912 0.00123 0.00000 0.41508 41 A25 0.10817 0.00917 0.00000 0.43155 42 A26 0.04651 0.01047 -0.00102 0.46597 43 A27 0.00880 -0.01409 0.000001000.00000 44 A28 0.10817 -0.00917 0.000001000.00000 45 A29 0.00880 0.01409 0.000001000.00000 46 A30 0.04651 -0.01047 0.000001000.00000 47 D1 0.01145 0.21538 0.000001000.00000 48 D2 0.00000 0.21853 0.000001000.00000 49 D3 -0.00027 0.21093 0.000001000.00000 50 D4 0.00000 0.21222 0.000001000.00000 51 D5 -0.01145 0.21538 0.000001000.00000 52 D6 -0.01173 0.20778 0.000001000.00000 53 D7 0.01173 0.20778 0.000001000.00000 54 D8 0.00027 0.21093 0.000001000.00000 55 D9 0.00000 0.20333 0.000001000.00000 56 D10 -0.01545 -0.08835 0.000001000.00000 57 D11 -0.01342 -0.08935 0.000001000.00000 58 D12 0.16377 -0.08230 0.000001000.00000 59 D13 0.16580 -0.08330 0.000001000.00000 60 D14 0.05244 -0.09626 0.000001000.00000 61 D15 0.05447 -0.09726 0.000001000.00000 62 D16 -0.05244 -0.09626 0.000001000.00000 63 D17 -0.05447 -0.09726 0.000001000.00000 64 D18 -0.16377 -0.08230 0.000001000.00000 65 D19 -0.16580 -0.08330 0.000001000.00000 66 D20 0.01545 -0.08835 0.000001000.00000 67 D21 0.01342 -0.08935 0.000001000.00000 68 D22 0.01342 -0.08935 0.000001000.00000 69 D23 -0.16580 -0.08330 0.000001000.00000 70 D24 0.01545 -0.08835 0.000001000.00000 71 D25 -0.16377 -0.08230 0.000001000.00000 72 D26 0.16580 -0.08330 0.000001000.00000 73 D27 -0.01342 -0.08935 0.000001000.00000 74 D28 0.16377 -0.08230 0.000001000.00000 75 D29 -0.01545 -0.08835 0.000001000.00000 76 D30 -0.05447 -0.09726 0.000001000.00000 77 D31 -0.05244 -0.09626 0.000001000.00000 78 D32 0.05447 -0.09726 0.000001000.00000 79 D33 0.05244 -0.09626 0.000001000.00000 80 D34 0.00000 0.20333 0.000001000.00000 81 D35 0.00027 0.21093 0.000001000.00000 82 D36 0.01173 0.20778 0.000001000.00000 83 D37 -0.01173 0.20778 0.000001000.00000 84 D38 -0.01145 0.21538 0.000001000.00000 85 D39 0.00000 0.21222 0.000001000.00000 86 D40 -0.00027 0.21093 0.000001000.00000 87 D41 0.00000 0.21853 0.000001000.00000 88 D42 0.01145 0.21538 0.000001000.00000 RFO step: Lambda0=6.018512822D-03 Lambda=-4.83108545D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371952 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00003 0.00000 0.00003 0.00003 2.03048 R2 2.03006 -0.00007 0.00000 -0.00027 -0.00027 2.02979 R3 4.00066 0.00145 0.00000 0.01160 0.01252 4.01318 R4 2.61281 -0.00021 0.00000 -0.00006 -0.00096 2.61185 R5 2.03006 -0.00007 0.00000 -0.00027 -0.00027 2.02979 R6 2.03044 0.00003 0.00000 0.00003 0.00003 2.03048 R7 2.61281 -0.00021 0.00000 -0.00019 -0.00096 2.61185 R8 2.03457 -0.00018 0.00000 0.00028 0.00028 2.03485 R9 2.61281 -0.00021 0.00000 -0.00006 -0.00096 2.61185 R10 2.03457 -0.00018 0.00000 0.00028 0.00028 2.03485 R11 2.61281 -0.00021 0.00000 -0.00019 -0.00096 2.61185 R12 2.03006 -0.00007 0.00000 -0.00027 -0.00027 2.02979 R13 2.03044 0.00003 0.00000 0.00003 0.00003 2.03048 R14 2.03044 0.00003 0.00000 0.00003 0.00003 2.03048 R15 2.03006 -0.00007 0.00000 -0.00027 -0.00027 2.02979 R16 4.00066 0.00145 0.00000 0.01160 0.01252 4.01318 A1 1.99820 0.00008 0.00000 0.00099 0.00099 1.99918 A2 1.60656 -0.00044 0.00000 -0.00410 -0.00234 1.60423 A3 2.07230 0.00007 0.00000 0.00157 0.00172 2.07402 A4 1.76282 0.00023 0.00000 -0.00049 -0.00179 1.76103 A5 2.08526 -0.00010 0.00000 0.00005 -0.00014 2.08512 A6 1.81051 0.00011 0.00000 -0.00041 -0.00070 1.80981 A7 1.76282 0.00023 0.00000 -0.00091 -0.00179 1.76103 A8 1.60656 -0.00044 0.00000 -0.00353 -0.00234 1.60423 A9 1.81051 0.00011 0.00000 -0.00078 -0.00070 1.80981 A10 1.99820 0.00008 0.00000 0.00104 0.00099 1.99918 A11 2.08526 -0.00010 0.00000 0.00051 -0.00014 2.08512 A12 2.07230 0.00007 0.00000 0.00117 0.00172 2.07402 A13 2.04984 0.00004 0.00000 0.00196 0.00065 2.05049 A14 2.12094 -0.00012 0.00000 -0.00252 0.00009 2.12103 A15 2.04984 0.00004 0.00000 0.00215 0.00065 2.05049 A16 2.04984 0.00004 0.00000 0.00215 0.00065 2.05049 A17 2.12094 -0.00012 0.00000 -0.00252 0.00009 2.12103 A18 2.04984 0.00004 0.00000 0.00196 0.00065 2.05049 A19 2.08526 -0.00010 0.00000 0.00051 -0.00014 2.08512 A20 2.07230 0.00007 0.00000 0.00117 0.00172 2.07402 A21 1.99820 0.00008 0.00000 0.00104 0.00099 1.99918 A22 2.07230 0.00007 0.00000 0.00157 0.00172 2.07402 A23 2.08526 -0.00010 0.00000 0.00005 -0.00014 2.08512 A24 1.99820 0.00008 0.00000 0.00099 0.00099 1.99918 A25 1.81051 0.00011 0.00000 -0.00078 -0.00070 1.80981 A26 1.76282 0.00023 0.00000 -0.00091 -0.00179 1.76103 A27 1.60656 -0.00044 0.00000 -0.00353 -0.00234 1.60423 A28 1.81051 0.00011 0.00000 -0.00041 -0.00070 1.80981 A29 1.60656 -0.00044 0.00000 -0.00410 -0.00234 1.60423 A30 1.76282 0.00023 0.00000 -0.00049 -0.00179 1.76103 D1 2.01473 0.00001 0.00000 -0.00431 0.00024 2.01497 D2 0.00000 0.00000 0.00000 -0.00444 0.00000 0.00000 D3 -2.09897 0.00004 0.00000 -0.00445 -0.00096 -2.09993 D4 0.00000 0.00000 0.00000 -0.00431 0.00000 0.00000 D5 -2.01473 -0.00001 0.00000 -0.00444 -0.00024 -2.01497 D6 2.16948 0.00003 0.00000 -0.00445 -0.00120 2.16828 D7 -2.16948 -0.00003 0.00000 -0.00399 0.00120 -2.16828 D8 2.09897 -0.00004 0.00000 -0.00412 0.00096 2.09993 D9 0.00000 0.00000 0.00000 -0.00413 0.00000 0.00000 D10 -2.89505 -0.00036 0.00000 -0.00019 0.00018 -2.89487 D11 0.62875 -0.00028 0.00000 -0.00531 -0.00404 0.62471 D12 -0.30274 -0.00024 0.00000 0.00528 0.00558 -0.29716 D13 -3.06213 -0.00016 0.00000 0.00016 0.00136 -3.06076 D14 1.64044 0.00008 0.00000 0.00440 0.00279 1.64323 D15 -1.11895 0.00016 0.00000 -0.00071 -0.00143 -1.12038 D16 -1.64044 -0.00008 0.00000 -0.00049 -0.00279 -1.64323 D17 1.11895 -0.00016 0.00000 0.00467 0.00143 1.12038 D18 0.30274 0.00024 0.00000 -0.00193 -0.00558 0.29716 D19 3.06213 0.00016 0.00000 0.00323 -0.00136 3.06076 D20 2.89505 0.00036 0.00000 0.00378 -0.00018 2.89487 D21 -0.62875 0.00028 0.00000 0.00894 0.00404 -0.62471 D22 0.62875 -0.00028 0.00000 -0.00531 -0.00404 0.62471 D23 -3.06213 -0.00016 0.00000 0.00016 0.00136 -3.06076 D24 -2.89505 -0.00036 0.00000 -0.00019 0.00018 -2.89487 D25 -0.30274 -0.00024 0.00000 0.00528 0.00558 -0.29716 D26 3.06213 0.00016 0.00000 0.00323 -0.00136 3.06076 D27 -0.62875 0.00028 0.00000 0.00894 0.00404 -0.62471 D28 0.30274 0.00024 0.00000 -0.00193 -0.00558 0.29716 D29 2.89505 0.00036 0.00000 0.00378 -0.00018 2.89487 D30 -1.11895 0.00016 0.00000 -0.00071 -0.00143 -1.12038 D31 1.64044 0.00008 0.00000 0.00440 0.00279 1.64323 D32 1.11895 -0.00016 0.00000 0.00467 0.00143 1.12038 D33 -1.64044 -0.00008 0.00000 -0.00049 -0.00279 -1.64323 D34 0.00000 0.00000 0.00000 -0.00413 0.00000 0.00000 D35 -2.09897 0.00004 0.00000 -0.00445 -0.00096 -2.09993 D36 2.16948 0.00003 0.00000 -0.00445 -0.00120 2.16828 D37 -2.16948 -0.00003 0.00000 -0.00399 0.00120 -2.16828 D38 2.01473 0.00001 0.00000 -0.00431 0.00024 2.01497 D39 0.00000 0.00000 0.00000 -0.00431 0.00000 0.00000 D40 2.09897 -0.00004 0.00000 -0.00412 0.00096 2.09993 D41 0.00000 0.00000 0.00000 -0.00444 0.00000 0.00000 D42 -2.01473 -0.00001 0.00000 -0.00444 -0.00024 -2.01497 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.007851 0.001800 NO RMS Displacement 0.002720 0.001200 NO Predicted change in Energy=-1.820105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149997 -0.257170 0.026656 2 1 0 -0.025256 0.075282 1.033270 3 1 0 1.139622 -0.061167 -0.342059 4 6 0 -0.913500 1.394679 -0.779824 5 1 0 -0.127298 1.906643 -1.302800 6 1 0 -1.124724 1.783002 0.199513 7 6 0 -1.936837 0.805733 -1.498298 8 1 0 -1.772746 0.636050 -2.548905 9 6 0 -0.545616 -1.355145 -0.443295 10 1 0 -0.196421 -1.812337 -1.353533 11 6 0 -1.854654 -1.595167 -0.070346 12 1 0 -2.388147 -2.415764 -0.512761 13 1 0 -2.161620 -1.350627 0.929896 14 6 0 -2.918151 0.056682 -0.876825 15 1 0 -3.261088 0.357094 0.096138 16 1 0 -3.655066 -0.447954 -1.473503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074482 0.000000 3 H 1.074116 1.807510 0.000000 4 C 2.123685 2.411866 2.554688 0.000000 5 H 2.554688 2.970105 2.529898 1.074116 0.000000 6 H 2.411866 2.195516 2.970105 1.074482 1.807510 7 C 2.794659 3.255232 3.398971 1.382129 2.127124 8 H 3.335910 4.024942 3.719968 2.107954 2.423775 9 C 1.382129 2.120647 2.127124 2.794659 3.398971 10 H 2.107954 3.047824 2.423775 3.335910 3.719968 11 C 2.412109 2.712022 3.375303 3.213769 4.094555 12 H 3.375303 3.765472 4.244811 4.094555 4.941539 13 H 2.712022 2.570594 3.765472 3.466648 4.442208 14 C 3.213769 3.466648 4.094555 2.412109 3.375303 15 H 3.466648 3.380569 4.442208 2.712022 3.765472 16 H 4.094555 4.442208 4.941539 3.375303 4.244811 6 7 8 9 10 6 H 0.000000 7 C 2.120647 0.000000 8 H 3.047824 1.076798 0.000000 9 C 3.255232 2.778114 3.147109 0.000000 10 H 4.024942 3.147109 3.147747 1.076798 0.000000 11 C 3.466648 2.794659 3.335910 1.382129 2.107954 12 H 4.442208 3.398971 3.719968 2.127124 2.423775 13 H 3.380569 3.255232 4.024942 2.120647 3.047824 14 C 2.712022 1.382129 2.107954 2.794659 3.335910 15 H 2.570594 2.120647 3.047824 3.255232 4.024942 16 H 3.765472 2.127124 2.423775 3.398971 3.719968 11 12 13 14 15 11 C 0.000000 12 H 1.074116 0.000000 13 H 1.074482 1.807510 0.000000 14 C 2.123685 2.554688 2.411866 0.000000 15 H 2.411866 2.970105 2.195516 1.074482 0.000000 16 H 2.554688 2.529898 2.970105 1.074116 1.807510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206055 1.061843 0.178117 2 1 0 -1.285297 1.097758 1.249071 3 1 0 -2.122405 1.264949 -0.344161 4 6 0 -1.206055 -1.061843 0.178117 5 1 0 -2.122405 -1.264949 -0.344161 6 1 0 -1.285297 -1.097758 1.249071 7 6 0 0.000000 -1.389057 -0.412344 8 1 0 0.000000 -1.573874 -1.473163 9 6 0 0.000000 1.389057 -0.412344 10 1 0 0.000000 1.573874 -1.473163 11 6 0 1.206055 1.061843 0.178117 12 1 0 2.122405 1.264949 -0.344161 13 1 0 1.285297 1.097758 1.249071 14 6 0 1.206055 -1.061843 0.178117 15 1 0 1.285297 -1.097758 1.249071 16 1 0 2.122405 -1.264949 -0.344161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375201 3.7864937 2.3909946 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.1277606619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602729338 A.U. after 8 cycles Convg = 0.6208D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001015017 -0.000809197 0.000323702 2 1 -0.000427397 0.000312504 -0.000236444 3 1 0.000172490 -0.000259662 0.000283289 4 6 -0.000247584 0.001151905 -0.000633765 5 1 -0.000224057 0.000356264 -0.000017424 6 1 0.000120350 -0.000538269 0.000178928 7 6 -0.000074843 0.000121901 -0.000134742 8 1 0.000308375 -0.000495054 0.000455628 9 6 0.000108909 -0.000163507 0.000004602 10 1 -0.000405253 0.000613371 -0.000085536 11 6 0.000337333 -0.001261515 0.000290910 12 1 0.000154688 -0.000271544 0.000282428 13 1 -0.000109323 0.000524802 -0.000221053 14 6 -0.000925268 0.000699587 -0.000666557 15 1 0.000438424 -0.000325972 0.000194319 16 1 -0.000241859 0.000344383 -0.000018285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261515 RMS 0.000465179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000845147 RMS 0.000220808 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- 0.00601 0.01264 0.01413 0.02064 0.03186 Eigenvalues --- 0.04132 0.04174 0.05343 0.05512 0.06251 Eigenvalues --- 0.06277 0.06469 0.06689 0.06910 0.07146 Eigenvalues --- 0.07860 0.07894 0.08214 0.08290 0.08682 Eigenvalues --- 0.09882 0.10001 0.14926 0.14951 0.15174 Eigenvalues --- 0.16004 0.19295 0.25922 0.36030 0.36030 Eigenvalues --- 0.36030 0.36038 0.36063 0.36063 0.36063 Eigenvalues --- 0.36073 0.36367 0.37766 0.39356 0.41513 Eigenvalues --- 0.43158 0.451001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00307 0.00000 -0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00307 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00122 0.01411 -0.00974 -0.01050 A5 A6 A7 A8 A9 1 0.01138 -0.00917 0.01050 -0.01411 0.00917 A10 A11 A12 A13 A14 1 -0.00122 -0.01138 0.00974 0.00473 0.00000 A15 A16 A17 A18 A19 1 -0.00473 -0.00473 0.00000 0.00473 -0.01138 A20 A21 A22 A23 A24 1 0.00974 -0.00122 -0.00974 0.01138 0.00122 A25 A26 A27 A28 A29 1 0.00917 0.01050 -0.01411 -0.00917 0.01411 A30 D1 D2 D3 D4 1 -0.01050 0.21546 0.21860 0.21102 0.21233 D5 D6 D7 D8 D9 1 0.21546 0.20789 0.20789 0.21102 0.20345 D10 D11 D12 D13 D14 1 -0.08818 -0.08916 -0.08211 -0.08309 -0.09614 D15 D16 D17 D18 D19 1 -0.09711 -0.09614 -0.09711 -0.08211 -0.08309 D20 D21 D22 D23 D24 1 -0.08818 -0.08916 -0.08916 -0.08309 -0.08818 D25 D26 D27 D28 D29 1 -0.08211 -0.08309 -0.08916 -0.08211 -0.08818 D30 D31 D32 D33 D34 1 -0.09711 -0.09614 -0.09711 -0.09614 0.20345 D35 D36 D37 D38 D39 1 0.21102 0.20789 0.20789 0.21546 0.21233 D40 D41 D42 1 0.21102 0.21860 0.21546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00601 2 R2 -0.00416 0.00000 0.00089 0.01264 3 R3 0.57966 0.00000 0.00000 0.01413 4 R4 -0.06449 -0.00307 0.00000 0.02064 5 R5 -0.00416 0.00000 -0.00049 0.03186 6 R6 -0.00346 0.00000 0.00000 0.04132 7 R7 -0.06449 0.00307 0.00000 0.04174 8 R8 0.00000 0.00000 0.00000 0.05343 9 R9 0.06449 -0.00307 0.00000 0.05512 10 R10 0.00000 0.00000 0.00000 0.06251 11 R11 0.06449 0.00307 -0.00042 0.06277 12 R12 0.00416 0.00000 0.00000 0.06469 13 R13 0.00346 0.00000 0.00000 0.06689 14 R14 0.00346 0.00000 0.00000 0.06910 15 R15 0.00416 0.00000 -0.00027 0.07146 16 R16 -0.57966 0.00000 -0.00036 0.07860 17 A1 0.01886 0.00122 0.00000 0.07894 18 A2 -0.00868 0.01411 0.00000 0.08214 19 A3 0.02155 -0.00974 0.00000 0.08290 20 A4 -0.04650 -0.01050 0.00000 0.08682 21 A5 0.04644 0.01138 0.00000 0.09882 22 A6 -0.10820 -0.00917 -0.00007 0.10001 23 A7 -0.04650 0.01050 0.00000 0.14926 24 A8 -0.00868 -0.01411 0.00000 0.14951 25 A9 -0.10820 0.00917 0.00108 0.15174 26 A10 0.01886 -0.00122 0.00000 0.16004 27 A11 0.04644 -0.01138 0.00000 0.19295 28 A12 0.02155 0.00974 0.00104 0.25922 29 A13 0.00977 0.00473 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00977 -0.00473 0.00000 0.36030 32 A16 0.00977 -0.00473 -0.00009 0.36038 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00977 0.00473 0.00000 0.36063 35 A19 -0.04644 -0.01138 0.00000 0.36063 36 A20 -0.02155 0.00974 0.00002 0.36073 37 A21 -0.01886 -0.00122 0.00000 0.36367 38 A22 -0.02155 -0.00974 -0.00079 0.37766 39 A23 -0.04644 0.01138 0.00000 0.39356 40 A24 -0.01886 0.00122 0.00000 0.41513 41 A25 0.10820 0.00917 0.00000 0.43158 42 A26 0.04650 0.01050 -0.00007 0.45100 43 A27 0.00868 -0.01411 0.000001000.00000 44 A28 0.10820 -0.00917 0.000001000.00000 45 A29 0.00868 0.01411 0.000001000.00000 46 A30 0.04650 -0.01050 0.000001000.00000 47 D1 0.01138 0.21546 0.000001000.00000 48 D2 0.00000 0.21860 0.000001000.00000 49 D3 -0.00029 0.21102 0.000001000.00000 50 D4 0.00000 0.21233 0.000001000.00000 51 D5 -0.01138 0.21546 0.000001000.00000 52 D6 -0.01168 0.20789 0.000001000.00000 53 D7 0.01168 0.20789 0.000001000.00000 54 D8 0.00029 0.21102 0.000001000.00000 55 D9 0.00000 0.20345 0.000001000.00000 56 D10 -0.01555 -0.08818 0.000001000.00000 57 D11 -0.01353 -0.08916 0.000001000.00000 58 D12 0.16387 -0.08211 0.000001000.00000 59 D13 0.16589 -0.08309 0.000001000.00000 60 D14 0.05250 -0.09614 0.000001000.00000 61 D15 0.05452 -0.09711 0.000001000.00000 62 D16 -0.05250 -0.09614 0.000001000.00000 63 D17 -0.05452 -0.09711 0.000001000.00000 64 D18 -0.16387 -0.08211 0.000001000.00000 65 D19 -0.16589 -0.08309 0.000001000.00000 66 D20 0.01555 -0.08818 0.000001000.00000 67 D21 0.01353 -0.08916 0.000001000.00000 68 D22 0.01353 -0.08916 0.000001000.00000 69 D23 -0.16589 -0.08309 0.000001000.00000 70 D24 0.01555 -0.08818 0.000001000.00000 71 D25 -0.16387 -0.08211 0.000001000.00000 72 D26 0.16589 -0.08309 0.000001000.00000 73 D27 -0.01353 -0.08916 0.000001000.00000 74 D28 0.16387 -0.08211 0.000001000.00000 75 D29 -0.01555 -0.08818 0.000001000.00000 76 D30 -0.05452 -0.09711 0.000001000.00000 77 D31 -0.05250 -0.09614 0.000001000.00000 78 D32 0.05452 -0.09711 0.000001000.00000 79 D33 0.05250 -0.09614 0.000001000.00000 80 D34 0.00000 0.20345 0.000001000.00000 81 D35 0.00029 0.21102 0.000001000.00000 82 D36 0.01168 0.20789 0.000001000.00000 83 D37 -0.01168 0.20789 0.000001000.00000 84 D38 -0.01138 0.21546 0.000001000.00000 85 D39 0.00000 0.21233 0.000001000.00000 86 D40 -0.00029 0.21102 0.000001000.00000 87 D41 0.00000 0.21860 0.000001000.00000 88 D42 0.01138 0.21546 0.000001000.00000 RFO step: Lambda0=6.005850769D-03 Lambda=-8.82842469D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356628 RMS(Int)= 0.00003317 Iteration 2 RMS(Cart)= 0.00002994 RMS(Int)= 0.00002324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 -0.00006 0.00000 -0.00062 -0.00062 2.02986 R2 2.02979 0.00001 0.00000 -0.00013 -0.00013 2.02966 R3 4.01318 0.00085 0.00000 0.02545 0.02578 4.03897 R4 2.61185 0.00011 0.00000 -0.00053 -0.00086 2.61098 R5 2.02979 0.00001 0.00000 -0.00013 -0.00013 2.02966 R6 2.03048 -0.00006 0.00000 -0.00062 -0.00062 2.02986 R7 2.61185 0.00011 0.00000 -0.00058 -0.00086 2.61098 R8 2.03485 -0.00032 0.00000 -0.00087 -0.00087 2.03399 R9 2.61185 0.00011 0.00000 -0.00053 -0.00086 2.61098 R10 2.03485 -0.00032 0.00000 -0.00087 -0.00087 2.03399 R11 2.61185 0.00011 0.00000 -0.00058 -0.00086 2.61098 R12 2.02979 0.00001 0.00000 -0.00013 -0.00013 2.02966 R13 2.03048 -0.00006 0.00000 -0.00062 -0.00062 2.02986 R14 2.03048 -0.00006 0.00000 -0.00062 -0.00062 2.02986 R15 2.02979 0.00001 0.00000 -0.00013 -0.00013 2.02966 R16 4.01318 0.00085 0.00000 0.02545 0.02578 4.03897 A1 1.99918 0.00005 0.00000 0.00302 0.00298 2.00216 A2 1.60423 -0.00033 0.00000 -0.00806 -0.00741 1.59682 A3 2.07402 0.00000 0.00000 0.00214 0.00213 2.07615 A4 1.76103 0.00028 0.00000 -0.00262 -0.00309 1.75794 A5 2.08512 -0.00001 0.00000 0.00353 0.00342 2.08854 A6 1.80981 -0.00004 0.00000 -0.00605 -0.00614 1.80367 A7 1.76103 0.00028 0.00000 -0.00277 -0.00309 1.75794 A8 1.60423 -0.00033 0.00000 -0.00784 -0.00741 1.59682 A9 1.80981 -0.00004 0.00000 -0.00618 -0.00614 1.80367 A10 1.99918 0.00005 0.00000 0.00304 0.00298 2.00216 A11 2.08512 -0.00001 0.00000 0.00370 0.00342 2.08854 A12 2.07402 0.00000 0.00000 0.00199 0.00213 2.07615 A13 2.05049 -0.00014 0.00000 0.00022 -0.00030 2.05019 A14 2.12103 0.00028 0.00000 0.00449 0.00543 2.12646 A15 2.05049 -0.00014 0.00000 0.00030 -0.00030 2.05019 A16 2.05049 -0.00014 0.00000 0.00030 -0.00030 2.05019 A17 2.12103 0.00028 0.00000 0.00449 0.00543 2.12646 A18 2.05049 -0.00014 0.00000 0.00022 -0.00030 2.05019 A19 2.08512 -0.00001 0.00000 0.00370 0.00342 2.08854 A20 2.07402 0.00000 0.00000 0.00199 0.00213 2.07615 A21 1.99918 0.00005 0.00000 0.00304 0.00298 2.00216 A22 2.07402 0.00000 0.00000 0.00214 0.00213 2.07615 A23 2.08512 -0.00001 0.00000 0.00353 0.00342 2.08854 A24 1.99918 0.00005 0.00000 0.00302 0.00298 2.00216 A25 1.80981 -0.00004 0.00000 -0.00618 -0.00614 1.80367 A26 1.76103 0.00028 0.00000 -0.00277 -0.00309 1.75794 A27 1.60423 -0.00033 0.00000 -0.00784 -0.00741 1.59682 A28 1.80981 -0.00004 0.00000 -0.00605 -0.00614 1.80367 A29 1.60423 -0.00033 0.00000 -0.00806 -0.00741 1.59682 A30 1.76103 0.00028 0.00000 -0.00262 -0.00309 1.75794 D1 2.01497 0.00001 0.00000 -0.00066 0.00100 2.01597 D2 0.00000 0.00000 0.00000 -0.00163 0.00000 0.00000 D3 -2.09993 0.00010 0.00000 -0.00023 0.00104 -2.09889 D4 0.00000 0.00000 0.00000 -0.00159 0.00000 0.00000 D5 -2.01497 -0.00001 0.00000 -0.00255 -0.00100 -2.01597 D6 2.16828 0.00010 0.00000 -0.00115 0.00004 2.16833 D7 -2.16828 -0.00010 0.00000 -0.00196 -0.00004 -2.16833 D8 2.09993 -0.00010 0.00000 -0.00292 -0.00104 2.09889 D9 0.00000 0.00000 0.00000 -0.00152 0.00000 0.00000 D10 -2.89487 -0.00037 0.00000 -0.00723 -0.00711 -2.90197 D11 0.62471 -0.00034 0.00000 -0.02209 -0.02164 0.60307 D12 -0.29716 -0.00027 0.00000 0.01108 0.01120 -0.28596 D13 -3.06076 -0.00024 0.00000 -0.00378 -0.00334 -3.06410 D14 1.64323 0.00005 0.00000 0.00528 0.00468 1.64791 D15 -1.12038 0.00008 0.00000 -0.00958 -0.00985 -1.13023 D16 -1.64323 -0.00005 0.00000 -0.00384 -0.00468 -1.64791 D17 1.12038 -0.00008 0.00000 0.01103 0.00985 1.13023 D18 0.29716 0.00027 0.00000 -0.00985 -0.01120 0.28596 D19 3.06076 0.00024 0.00000 0.00502 0.00334 3.06410 D20 2.89487 0.00037 0.00000 0.00855 0.00711 2.90197 D21 -0.62471 0.00034 0.00000 0.02342 0.02164 -0.60307 D22 0.62471 -0.00034 0.00000 -0.02209 -0.02164 0.60307 D23 -3.06076 -0.00024 0.00000 -0.00378 -0.00334 -3.06410 D24 -2.89487 -0.00037 0.00000 -0.00723 -0.00711 -2.90197 D25 -0.29716 -0.00027 0.00000 0.01108 0.01120 -0.28596 D26 3.06076 0.00024 0.00000 0.00502 0.00334 3.06410 D27 -0.62471 0.00034 0.00000 0.02342 0.02164 -0.60307 D28 0.29716 0.00027 0.00000 -0.00985 -0.01120 0.28596 D29 2.89487 0.00037 0.00000 0.00855 0.00711 2.90197 D30 -1.12038 0.00008 0.00000 -0.00958 -0.00985 -1.13023 D31 1.64323 0.00005 0.00000 0.00528 0.00468 1.64791 D32 1.12038 -0.00008 0.00000 0.01103 0.00985 1.13023 D33 -1.64323 -0.00005 0.00000 -0.00384 -0.00468 -1.64791 D34 0.00000 0.00000 0.00000 -0.00152 0.00000 0.00000 D35 -2.09993 0.00010 0.00000 -0.00023 0.00104 -2.09889 D36 2.16828 0.00010 0.00000 -0.00115 0.00004 2.16833 D37 -2.16828 -0.00010 0.00000 -0.00196 -0.00004 -2.16833 D38 2.01497 0.00001 0.00000 -0.00066 0.00100 2.01597 D39 0.00000 0.00000 0.00000 -0.00159 0.00000 0.00000 D40 2.09993 -0.00010 0.00000 -0.00292 -0.00104 2.09889 D41 0.00000 0.00000 0.00000 -0.00163 0.00000 0.00000 D42 -2.01497 -0.00001 0.00000 -0.00255 -0.00100 -2.01597 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.011875 0.001800 NO RMS Displacement 0.003370 0.001200 NO Predicted change in Energy=-4.362485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154752 -0.261868 0.028725 2 1 0 -0.025347 0.076196 1.032260 3 1 0 1.143199 -0.063153 -0.341498 4 6 0 -0.915577 1.400593 -0.782936 5 1 0 -0.127276 1.910179 -1.304935 6 1 0 -1.123673 1.782143 0.199368 7 6 0 -1.935776 0.804181 -1.498830 8 1 0 -1.772524 0.635746 -2.549299 9 6 0 -0.546094 -1.354306 -0.444994 10 1 0 -0.196397 -1.812333 -1.354077 11 6 0 -1.852274 -1.601451 -0.068391 12 1 0 -2.387717 -2.419851 -0.512353 13 1 0 -2.162361 -1.350147 0.928854 14 6 0 -2.922603 0.061010 -0.880052 15 1 0 -3.260687 0.355800 0.095962 16 1 0 -3.658192 -0.446519 -1.475790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074153 0.000000 3 H 1.074048 1.808902 0.000000 4 C 2.137329 2.416914 2.564367 0.000000 5 H 2.564367 2.972602 2.536998 1.074048 0.000000 6 H 2.416914 2.193236 2.972602 1.074153 1.808902 7 C 2.800035 3.253631 3.401731 1.381672 2.128731 8 H 3.341604 4.024089 3.723478 2.106985 2.424760 9 C 1.381672 2.121272 2.128731 2.800035 3.401731 10 H 2.106985 3.048016 2.424760 3.341604 3.723478 11 C 2.414967 2.713595 3.378432 3.224941 4.103194 12 H 3.378432 3.767874 4.248597 4.103194 4.948428 13 H 2.713595 2.571377 3.767874 3.471493 4.445347 14 C 3.224941 3.471493 4.103194 2.414967 3.378432 15 H 3.471493 3.379684 4.445347 2.713595 3.767874 16 H 4.103194 4.445347 4.948428 3.378432 4.248597 6 7 8 9 10 6 H 0.000000 7 C 2.121272 0.000000 8 H 3.048016 1.076340 0.000000 9 C 3.253631 2.775041 3.145241 0.000000 10 H 4.024089 3.145241 3.147352 1.076340 0.000000 11 C 3.471493 2.800035 3.341604 1.381672 2.106985 12 H 4.445347 3.401731 3.723478 2.128731 2.424760 13 H 3.379684 3.253631 4.024089 2.121272 3.048016 14 C 2.713595 1.381672 2.106985 2.800035 3.341604 15 H 2.571377 2.121272 3.048016 3.253631 4.024089 16 H 3.767874 2.128731 2.424760 3.401731 3.723478 11 12 13 14 15 11 C 0.000000 12 H 1.074048 0.000000 13 H 1.074153 1.808902 0.000000 14 C 2.137329 2.564367 2.416914 0.000000 15 H 2.416914 2.972602 2.193236 1.074153 0.000000 16 H 2.564367 2.536998 2.972602 1.074048 1.808902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207484 1.068665 0.178292 2 1 0 -1.285688 1.096618 1.249230 3 1 0 -2.124299 1.268499 -0.344294 4 6 0 -1.207484 -1.068665 0.178292 5 1 0 -2.124299 -1.268499 -0.344294 6 1 0 -1.285688 -1.096618 1.249230 7 6 0 0.000000 -1.387521 -0.412750 8 1 0 0.000000 -1.573676 -1.472870 9 6 0 0.000000 1.387521 -0.412750 10 1 0 0.000000 1.573676 -1.472870 11 6 0 1.207484 1.068665 0.178292 12 1 0 2.124299 1.268499 -0.344294 13 1 0 1.285688 1.096618 1.249230 14 6 0 1.207484 -1.068665 0.178292 15 1 0 1.285688 -1.096618 1.249230 16 1 0 2.124299 -1.268499 -0.344294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5288477 3.7686646 2.3817296 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8721107391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602764272 A.U. after 9 cycles Convg = 0.2249D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381363 -0.000116602 -0.000378756 2 1 -0.000145959 0.000051333 0.000007723 3 1 0.000095265 -0.000494876 0.000342134 4 6 -0.000136866 -0.000496361 -0.000193346 5 1 -0.000468170 0.000380266 -0.000085136 6 1 -0.000035699 -0.000119925 0.000091336 7 6 -0.000897618 0.001368038 -0.000319795 8 1 0.000432304 -0.000659385 0.000161189 9 6 0.000739970 -0.001175504 0.000922035 10 1 -0.000359512 0.000570484 -0.000439268 11 6 0.000278269 0.000323666 -0.000346837 12 1 0.000397074 -0.000293435 0.000356738 13 1 0.000007821 0.000153973 0.000015164 14 6 0.000522766 -0.000056093 -0.000161428 15 1 0.000118081 -0.000017285 0.000098778 16 1 -0.000166362 0.000581707 -0.000070532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368038 RMS 0.000448247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000630582 RMS 0.000249220 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Eigenvalues --- 0.00600 0.01424 0.01556 0.01840 0.02053 Eigenvalues --- 0.04131 0.04150 0.05319 0.05519 0.06247 Eigenvalues --- 0.06286 0.06444 0.06642 0.06894 0.07216 Eigenvalues --- 0.07893 0.07905 0.08201 0.08285 0.08688 Eigenvalues --- 0.09825 0.09940 0.15007 0.15028 0.15058 Eigenvalues --- 0.15905 0.19270 0.25602 0.36030 0.36030 Eigenvalues --- 0.36030 0.36036 0.36063 0.36063 0.36063 Eigenvalues --- 0.36079 0.36367 0.37709 0.39362 0.41521 Eigenvalues --- 0.43181 0.449161000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00307 0.00000 -0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00307 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00122 0.01421 -0.00990 -0.01061 A5 A6 A7 A8 A9 1 0.01146 -0.00920 0.01061 -0.01421 0.00920 A10 A11 A12 A13 A14 1 -0.00122 -0.01146 0.00990 0.00452 0.00000 A15 A16 A17 A18 A19 1 -0.00452 -0.00452 0.00000 0.00452 -0.01146 A20 A21 A22 A23 A24 1 0.00990 -0.00122 -0.00990 0.01146 0.00122 A25 A26 A27 A28 A29 1 0.00920 0.01061 -0.01421 -0.00920 0.01421 A30 D1 D2 D3 D4 1 -0.01061 0.21563 0.21877 0.21103 0.21249 D5 D6 D7 D8 D9 1 0.21563 0.20789 0.20789 0.21103 0.20329 D10 D11 D12 D13 D14 1 -0.08807 -0.08896 -0.08195 -0.08284 -0.09618 D15 D16 D17 D18 D19 1 -0.09708 -0.09618 -0.09708 -0.08195 -0.08284 D20 D21 D22 D23 D24 1 -0.08807 -0.08896 -0.08896 -0.08284 -0.08807 D25 D26 D27 D28 D29 1 -0.08195 -0.08284 -0.08896 -0.08195 -0.08807 D30 D31 D32 D33 D34 1 -0.09708 -0.09618 -0.09708 -0.09618 0.20329 D35 D36 D37 D38 D39 1 0.21103 0.20789 0.20789 0.21563 0.21249 D40 D41 D42 1 0.21103 0.21877 0.21563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00600 2 R2 -0.00416 0.00000 0.00000 0.01424 3 R3 0.57956 0.00000 -0.00010 0.01556 4 R4 -0.06455 -0.00307 -0.00049 0.01840 5 R5 -0.00416 0.00000 0.00000 0.02053 6 R6 -0.00346 0.00000 0.00000 0.04131 7 R7 -0.06455 0.00307 0.00000 0.04150 8 R8 0.00000 0.00000 0.00000 0.05319 9 R9 0.06455 -0.00307 0.00000 0.05519 10 R10 0.00000 0.00000 0.00013 0.06247 11 R11 0.06455 0.00307 0.00000 0.06286 12 R12 0.00416 0.00000 0.00000 0.06444 13 R13 0.00346 0.00000 0.00000 0.06642 14 R14 0.00346 0.00000 0.00000 0.06894 15 R15 0.00416 0.00000 0.00018 0.07216 16 R16 -0.57956 0.00000 0.00000 0.07893 17 A1 0.01802 0.00122 -0.00007 0.07905 18 A2 -0.00849 0.01421 0.00000 0.08201 19 A3 0.02031 -0.00990 0.00000 0.08285 20 A4 -0.04625 -0.01061 0.00000 0.08688 21 A5 0.04542 0.01146 0.00000 0.09825 22 A6 -0.10820 -0.00920 0.00013 0.09940 23 A7 -0.04625 0.01061 0.00000 0.15007 24 A8 -0.00849 -0.01421 0.00000 0.15028 25 A9 -0.10820 0.00920 0.00189 0.15058 26 A10 0.01802 -0.00122 0.00000 0.15905 27 A11 0.04542 -0.01146 0.00000 0.19270 28 A12 0.02031 0.00990 -0.00018 0.25602 29 A13 0.00995 0.00452 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00995 -0.00452 0.00000 0.36030 32 A16 0.00995 -0.00452 0.00006 0.36036 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00995 0.00452 0.00000 0.36063 35 A19 -0.04542 -0.01146 0.00000 0.36063 36 A20 -0.02031 0.00990 -0.00026 0.36079 37 A21 -0.01802 -0.00122 0.00000 0.36367 38 A22 -0.02031 -0.00990 0.00008 0.37709 39 A23 -0.04542 0.01146 0.00000 0.39362 40 A24 -0.01802 0.00122 0.00000 0.41521 41 A25 0.10820 0.00920 0.00000 0.43181 42 A26 0.04625 0.01061 -0.00121 0.44916 43 A27 0.00849 -0.01421 0.000001000.00000 44 A28 0.10820 -0.00920 0.000001000.00000 45 A29 0.00849 0.01421 0.000001000.00000 46 A30 0.04625 -0.01061 0.000001000.00000 47 D1 0.01107 0.21563 0.000001000.00000 48 D2 0.00000 0.21877 0.000001000.00000 49 D3 -0.00046 0.21103 0.000001000.00000 50 D4 0.00000 0.21249 0.000001000.00000 51 D5 -0.01107 0.21563 0.000001000.00000 52 D6 -0.01154 0.20789 0.000001000.00000 53 D7 0.01154 0.20789 0.000001000.00000 54 D8 0.00046 0.21103 0.000001000.00000 55 D9 0.00000 0.20329 0.000001000.00000 56 D10 -0.01578 -0.08807 0.000001000.00000 57 D11 -0.01381 -0.08896 0.000001000.00000 58 D12 0.16428 -0.08195 0.000001000.00000 59 D13 0.16625 -0.08284 0.000001000.00000 60 D14 0.05247 -0.09618 0.000001000.00000 61 D15 0.05443 -0.09708 0.000001000.00000 62 D16 -0.05247 -0.09618 0.000001000.00000 63 D17 -0.05443 -0.09708 0.000001000.00000 64 D18 -0.16428 -0.08195 0.000001000.00000 65 D19 -0.16625 -0.08284 0.000001000.00000 66 D20 0.01578 -0.08807 0.000001000.00000 67 D21 0.01381 -0.08896 0.000001000.00000 68 D22 0.01381 -0.08896 0.000001000.00000 69 D23 -0.16625 -0.08284 0.000001000.00000 70 D24 0.01578 -0.08807 0.000001000.00000 71 D25 -0.16428 -0.08195 0.000001000.00000 72 D26 0.16625 -0.08284 0.000001000.00000 73 D27 -0.01381 -0.08896 0.000001000.00000 74 D28 0.16428 -0.08195 0.000001000.00000 75 D29 -0.01578 -0.08807 0.000001000.00000 76 D30 -0.05443 -0.09708 0.000001000.00000 77 D31 -0.05247 -0.09618 0.000001000.00000 78 D32 0.05443 -0.09708 0.000001000.00000 79 D33 0.05247 -0.09618 0.000001000.00000 80 D34 0.00000 0.20329 0.000001000.00000 81 D35 0.00046 0.21103 0.000001000.00000 82 D36 0.01154 0.20789 0.000001000.00000 83 D37 -0.01154 0.20789 0.000001000.00000 84 D38 -0.01107 0.21563 0.000001000.00000 85 D39 0.00000 0.21249 0.000001000.00000 86 D40 -0.00046 0.21103 0.000001000.00000 87 D41 0.00000 0.21877 0.000001000.00000 88 D42 0.01107 0.21563 0.000001000.00000 RFO step: Lambda0=6.003537834D-03 Lambda=-4.22118594D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356869 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02986 0.00005 0.00000 0.00009 0.00009 2.02995 R2 2.02966 -0.00012 0.00000 -0.00029 -0.00029 2.02936 R3 4.03897 0.00063 0.00000 0.00296 0.00348 4.04245 R4 2.61098 -0.00053 0.00000 -0.00045 -0.00097 2.61001 R5 2.02966 -0.00012 0.00000 -0.00029 -0.00029 2.02936 R6 2.02986 0.00005 0.00000 0.00009 0.00009 2.02995 R7 2.61098 -0.00053 0.00000 -0.00052 -0.00097 2.61001 R8 2.03399 0.00001 0.00000 0.00034 0.00034 2.03433 R9 2.61098 -0.00053 0.00000 -0.00045 -0.00097 2.61001 R10 2.03399 0.00001 0.00000 0.00034 0.00034 2.03433 R11 2.61098 -0.00053 0.00000 -0.00052 -0.00097 2.61001 R12 2.02966 -0.00012 0.00000 -0.00029 -0.00029 2.02936 R13 2.02986 0.00005 0.00000 0.00009 0.00009 2.02995 R14 2.02986 0.00005 0.00000 0.00009 0.00009 2.02995 R15 2.02966 -0.00012 0.00000 -0.00029 -0.00029 2.02936 R16 4.03897 0.00063 0.00000 0.00296 0.00348 4.04245 A1 2.00216 0.00005 0.00000 0.00011 0.00011 2.00227 A2 1.59682 -0.00018 0.00000 -0.00038 0.00062 1.59745 A3 2.07615 -0.00004 0.00000 -0.00054 -0.00045 2.07569 A4 1.75794 0.00030 0.00000 0.00143 0.00069 1.75864 A5 2.08854 -0.00019 0.00000 -0.00038 -0.00049 2.08804 A6 1.80367 0.00024 0.00000 0.00055 0.00038 1.80405 A7 1.75794 0.00030 0.00000 0.00118 0.00069 1.75864 A8 1.59682 -0.00018 0.00000 -0.00005 0.00062 1.59745 A9 1.80367 0.00024 0.00000 0.00034 0.00038 1.80405 A10 2.00216 0.00005 0.00000 0.00013 0.00011 2.00227 A11 2.08854 -0.00019 0.00000 -0.00012 -0.00049 2.08804 A12 2.07615 -0.00004 0.00000 -0.00077 -0.00045 2.07569 A13 2.05019 0.00023 0.00000 0.00114 0.00038 2.05057 A14 2.12646 -0.00057 0.00000 -0.00439 -0.00290 2.12356 A15 2.05019 0.00023 0.00000 0.00124 0.00038 2.05057 A16 2.05019 0.00023 0.00000 0.00124 0.00038 2.05057 A17 2.12646 -0.00057 0.00000 -0.00439 -0.00290 2.12356 A18 2.05019 0.00023 0.00000 0.00114 0.00038 2.05057 A19 2.08854 -0.00019 0.00000 -0.00012 -0.00049 2.08804 A20 2.07615 -0.00004 0.00000 -0.00077 -0.00045 2.07569 A21 2.00216 0.00005 0.00000 0.00013 0.00011 2.00227 A22 2.07615 -0.00004 0.00000 -0.00054 -0.00045 2.07569 A23 2.08854 -0.00019 0.00000 -0.00038 -0.00049 2.08804 A24 2.00216 0.00005 0.00000 0.00011 0.00011 2.00227 A25 1.80367 0.00024 0.00000 0.00034 0.00038 1.80405 A26 1.75794 0.00030 0.00000 0.00118 0.00069 1.75864 A27 1.59682 -0.00018 0.00000 -0.00005 0.00062 1.59745 A28 1.80367 0.00024 0.00000 0.00055 0.00038 1.80405 A29 1.59682 -0.00018 0.00000 -0.00038 0.00062 1.59745 A30 1.75794 0.00030 0.00000 0.00143 0.00069 1.75864 D1 2.01597 0.00005 0.00000 -0.00226 0.00033 2.01630 D2 0.00000 0.00000 0.00000 -0.00252 0.00000 0.00000 D3 -2.09889 0.00005 0.00000 -0.00176 0.00023 -2.09866 D4 0.00000 0.00000 0.00000 -0.00245 0.00000 0.00000 D5 -2.01597 -0.00005 0.00000 -0.00272 -0.00033 -2.01630 D6 2.16833 0.00001 0.00000 -0.00196 -0.00010 2.16822 D7 -2.16833 -0.00001 0.00000 -0.00284 0.00010 -2.16822 D8 2.09889 -0.00005 0.00000 -0.00311 -0.00023 2.09866 D9 0.00000 0.00000 0.00000 -0.00234 0.00000 0.00000 D10 -2.90197 -0.00016 0.00000 -0.00665 -0.00645 -2.90842 D11 0.60307 0.00012 0.00000 -0.00069 0.00002 0.60309 D12 -0.28596 -0.00053 0.00000 -0.00833 -0.00817 -0.29412 D13 -3.06410 -0.00026 0.00000 -0.00237 -0.00170 -3.06580 D14 1.64791 -0.00008 0.00000 -0.00635 -0.00727 1.64064 D15 -1.13023 0.00019 0.00000 -0.00039 -0.00080 -1.13104 D16 -1.64791 0.00008 0.00000 0.00857 0.00727 -1.64064 D17 1.13023 -0.00019 0.00000 0.00263 0.00080 1.13104 D18 0.28596 0.00053 0.00000 0.01022 0.00817 0.29412 D19 3.06410 0.00026 0.00000 0.00428 0.00170 3.06580 D20 2.90197 0.00016 0.00000 0.00869 0.00645 2.90842 D21 -0.60307 -0.00012 0.00000 0.00274 -0.00002 -0.60309 D22 0.60307 0.00012 0.00000 -0.00069 0.00002 0.60309 D23 -3.06410 -0.00026 0.00000 -0.00237 -0.00170 -3.06580 D24 -2.90197 -0.00016 0.00000 -0.00665 -0.00645 -2.90842 D25 -0.28596 -0.00053 0.00000 -0.00833 -0.00817 -0.29412 D26 3.06410 0.00026 0.00000 0.00428 0.00170 3.06580 D27 -0.60307 -0.00012 0.00000 0.00274 -0.00002 -0.60309 D28 0.28596 0.00053 0.00000 0.01022 0.00817 0.29412 D29 2.90197 0.00016 0.00000 0.00869 0.00645 2.90842 D30 -1.13023 0.00019 0.00000 -0.00039 -0.00080 -1.13104 D31 1.64791 -0.00008 0.00000 -0.00635 -0.00727 1.64064 D32 1.13023 -0.00019 0.00000 0.00263 0.00080 1.13104 D33 -1.64791 0.00008 0.00000 0.00857 0.00727 -1.64064 D34 0.00000 0.00000 0.00000 -0.00234 0.00000 0.00000 D35 -2.09889 0.00005 0.00000 -0.00176 0.00023 -2.09866 D36 2.16833 0.00001 0.00000 -0.00196 -0.00010 2.16822 D37 -2.16833 -0.00001 0.00000 -0.00284 0.00010 -2.16822 D38 2.01597 0.00005 0.00000 -0.00226 0.00033 2.01630 D39 0.00000 0.00000 0.00000 -0.00245 0.00000 0.00000 D40 2.09889 -0.00005 0.00000 -0.00311 -0.00023 2.09866 D41 0.00000 0.00000 0.00000 -0.00252 0.00000 0.00000 D42 -2.01597 -0.00005 0.00000 -0.00272 -0.00033 -2.01630 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.010360 0.001800 NO RMS Displacement 0.002729 0.001200 NO Predicted change in Energy=-1.910240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154282 -0.263678 0.028064 2 1 0 -0.027019 0.072910 1.031929 3 1 0 1.143123 -0.064846 -0.340592 4 6 0 -0.916970 1.400216 -0.784297 5 1 0 -0.128977 1.911010 -1.305262 6 1 0 -1.126940 1.781336 0.197827 7 6 0 -1.935825 0.804460 -1.501662 8 1 0 -1.769026 0.630619 -2.550877 9 6 0 -0.544824 -1.356076 -0.446826 10 1 0 -0.198047 -1.809463 -1.359559 11 6 0 -1.850382 -1.601684 -0.068938 12 1 0 -2.386188 -2.420472 -0.511369 13 1 0 -2.158672 -1.349854 0.928783 14 6 0 -2.921634 0.062210 -0.881299 15 1 0 -3.258594 0.358571 0.094681 16 1 0 -3.658288 -0.444616 -1.476039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074201 0.000000 3 H 1.073893 1.808873 0.000000 4 C 2.139172 2.419180 2.566566 0.000000 5 H 2.566566 2.975142 2.540243 1.073893 0.000000 6 H 2.419180 2.196422 2.975142 1.074201 1.808873 7 C 2.801701 3.255425 3.403483 1.381160 2.127845 8 H 3.339134 4.022702 3.721511 2.106914 2.425020 9 C 1.381160 2.120576 2.127845 2.801701 3.403483 10 H 2.106914 3.048245 2.425020 3.339134 3.721511 11 C 2.412125 2.709397 3.375906 3.224035 4.102530 12 H 3.375906 3.763563 4.246666 4.102530 4.948435 13 H 2.709397 2.564926 3.763563 3.469777 4.443406 14 C 3.224035 3.469777 4.102530 2.412125 3.375906 15 H 3.469777 3.376850 4.443406 2.709397 3.763563 16 H 4.102530 4.443406 4.948435 3.375906 4.246666 6 7 8 9 10 6 H 0.000000 7 C 2.120576 0.000000 8 H 3.048245 1.076521 0.000000 9 C 3.255425 2.777675 3.142079 0.000000 10 H 4.022702 3.142079 3.137071 1.076521 0.000000 11 C 3.469777 2.801701 3.339134 1.381160 2.106914 12 H 4.443406 3.403483 3.721511 2.127845 2.425020 13 H 3.376850 3.255425 4.022702 2.120576 3.048245 14 C 2.709397 1.381160 2.106914 2.801701 3.339134 15 H 2.564926 2.120576 3.048245 3.255425 4.022702 16 H 3.763563 2.127845 2.425020 3.403483 3.721511 11 12 13 14 15 11 C 0.000000 12 H 1.073893 0.000000 13 H 1.074201 1.808873 0.000000 14 C 2.139172 2.566566 2.419180 0.000000 15 H 2.419180 2.975142 2.196422 1.074201 0.000000 16 H 2.566566 2.540243 2.975142 1.073893 1.808873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206063 1.069586 0.178667 2 1 0 -1.282463 1.098211 1.249765 3 1 0 -2.123333 1.270121 -0.342531 4 6 0 -1.206063 -1.069586 0.178667 5 1 0 -2.123333 -1.270121 -0.342531 6 1 0 -1.282463 -1.098211 1.249765 7 6 0 0.000000 -1.388838 -0.413865 8 1 0 0.000000 -1.568536 -1.475282 9 6 0 0.000000 1.388838 -0.413865 10 1 0 0.000000 1.568536 -1.475282 11 6 0 1.206063 1.069586 0.178667 12 1 0 2.123333 1.270121 -0.342531 13 1 0 1.282463 1.098211 1.249765 14 6 0 1.206063 -1.069586 0.178667 15 1 0 1.282463 -1.098211 1.249765 16 1 0 2.123333 -1.270121 -0.342531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358074 3.7623864 2.3821127 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8865440197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602788122 A.U. after 8 cycles Convg = 0.6559D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212279 0.000264009 -0.000265275 2 1 -0.000127397 0.000087699 -0.000025182 3 1 0.000180133 -0.000267693 0.000269792 4 6 0.000412377 -0.000046788 -0.000113536 5 1 -0.000221371 0.000355932 -0.000034679 6 1 0.000014398 -0.000132541 0.000082345 7 6 -0.000337869 0.000521140 -0.000205913 8 1 0.000181319 -0.000287360 0.000216552 9 6 0.000315896 -0.000494304 0.000289855 10 1 -0.000215851 0.000329534 -0.000084633 11 6 -0.000306643 -0.000082344 -0.000290385 12 1 0.000160079 -0.000281078 0.000268822 13 1 -0.000030588 0.000152314 -0.000020498 14 6 -0.000106546 -0.000393141 -0.000138645 15 1 0.000111207 -0.000067926 0.000087030 16 1 -0.000241424 0.000342548 -0.000035650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521140 RMS 0.000238368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283628 RMS 0.000130700 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 Eigenvalues --- 0.00600 0.01080 0.01425 0.01825 0.02059 Eigenvalues --- 0.04141 0.04147 0.05321 0.05522 0.06285 Eigenvalues --- 0.06396 0.06451 0.06643 0.06896 0.07240 Eigenvalues --- 0.07825 0.07891 0.08200 0.08284 0.08686 Eigenvalues --- 0.09828 0.10009 0.14626 0.14970 0.14992 Eigenvalues --- 0.15911 0.19256 0.24884 0.36030 0.36030 Eigenvalues --- 0.36030 0.36039 0.36063 0.36063 0.36063 Eigenvalues --- 0.36091 0.36367 0.37603 0.39374 0.41515 Eigenvalues --- 0.43178 0.450691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00308 0.00000 -0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00308 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00122 0.01420 -0.00985 -0.01059 A5 A6 A7 A8 A9 1 0.01144 -0.00923 0.01059 -0.01420 0.00923 A10 A11 A12 A13 A14 1 -0.00122 -0.01144 0.00985 0.00461 0.00000 A15 A16 A17 A18 A19 1 -0.00461 -0.00461 0.00000 0.00461 -0.01144 A20 A21 A22 A23 A24 1 0.00985 -0.00122 -0.00985 0.01144 0.00122 A25 A26 A27 A28 A29 1 0.00923 0.01059 -0.01420 -0.00923 0.01420 A30 D1 D2 D3 D4 1 -0.01059 0.21566 0.21881 0.21111 0.21251 D5 D6 D7 D8 D9 1 0.21566 0.20796 0.20796 0.21111 0.20341 D10 D11 D12 D13 D14 1 -0.08795 -0.08888 -0.08181 -0.08274 -0.09605 D15 D16 D17 D18 D19 1 -0.09698 -0.09605 -0.09698 -0.08181 -0.08274 D20 D21 D22 D23 D24 1 -0.08795 -0.08889 -0.08888 -0.08274 -0.08795 D25 D26 D27 D28 D29 1 -0.08181 -0.08274 -0.08889 -0.08181 -0.08795 D30 D31 D32 D33 D34 1 -0.09698 -0.09605 -0.09698 -0.09605 0.20341 D35 D36 D37 D38 D39 1 0.21111 0.20796 0.20796 0.21566 0.21251 D40 D41 D42 1 0.21111 0.21881 0.21566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00600 2 R2 -0.00416 0.00000 -0.00048 0.01080 3 R3 0.57946 0.00000 0.00000 0.01425 4 R4 -0.06456 -0.00308 0.00003 0.01825 5 R5 -0.00416 0.00000 0.00000 0.02059 6 R6 -0.00346 0.00000 0.00000 0.04141 7 R7 -0.06456 0.00308 0.00000 0.04147 8 R8 0.00000 0.00000 0.00000 0.05321 9 R9 0.06456 -0.00308 0.00000 0.05522 10 R10 0.00000 0.00000 0.00000 0.06285 11 R11 0.06456 0.00308 0.00037 0.06396 12 R12 0.00416 0.00000 0.00000 0.06451 13 R13 0.00346 0.00000 0.00000 0.06643 14 R14 0.00346 0.00000 0.00000 0.06896 15 R15 0.00416 0.00000 -0.00004 0.07240 16 R16 -0.57946 0.00000 -0.00009 0.07825 17 A1 0.01812 0.00122 0.00000 0.07891 18 A2 -0.00864 0.01420 0.00000 0.08200 19 A3 0.02042 -0.00985 0.00000 0.08284 20 A4 -0.04617 -0.01059 0.00000 0.08686 21 A5 0.04554 0.01144 0.00000 0.09828 22 A6 -0.10822 -0.00923 -0.00020 0.10009 23 A7 -0.04617 0.01059 0.00077 0.14626 24 A8 -0.00864 -0.01420 0.00000 0.14970 25 A9 -0.10822 0.00923 0.00000 0.14992 26 A10 0.01812 -0.00122 0.00000 0.15911 27 A11 0.04554 -0.01144 0.00000 0.19256 28 A12 0.02042 0.00985 0.00046 0.24884 29 A13 0.00993 0.00461 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00993 -0.00461 0.00000 0.36030 32 A16 0.00993 -0.00461 0.00006 0.36039 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00993 0.00461 0.00000 0.36063 35 A19 -0.04554 -0.01144 0.00000 0.36063 36 A20 -0.02042 0.00985 0.00000 0.36091 37 A21 -0.01812 -0.00122 0.00000 0.36367 38 A22 -0.02042 -0.00985 -0.00036 0.37603 39 A23 -0.04554 0.01144 0.00000 0.39374 40 A24 -0.01812 0.00122 0.00000 0.41515 41 A25 0.10822 0.00923 0.00000 0.43178 42 A26 0.04617 0.01059 0.00037 0.45069 43 A27 0.00864 -0.01420 0.000001000.00000 44 A28 0.10822 -0.00923 0.000001000.00000 45 A29 0.00864 0.01420 0.000001000.00000 46 A30 0.04617 -0.01059 0.000001000.00000 47 D1 0.01109 0.21566 0.000001000.00000 48 D2 0.00000 0.21881 0.000001000.00000 49 D3 -0.00043 0.21111 0.000001000.00000 50 D4 0.00000 0.21251 0.000001000.00000 51 D5 -0.01109 0.21566 0.000001000.00000 52 D6 -0.01152 0.20796 0.000001000.00000 53 D7 0.01152 0.20796 0.000001000.00000 54 D8 0.00043 0.21111 0.000001000.00000 55 D9 0.00000 0.20341 0.000001000.00000 56 D10 -0.01571 -0.08795 0.000001000.00000 57 D11 -0.01371 -0.08888 0.000001000.00000 58 D12 0.16427 -0.08181 0.000001000.00000 59 D13 0.16627 -0.08274 0.000001000.00000 60 D14 0.05264 -0.09605 0.000001000.00000 61 D15 0.05465 -0.09698 0.000001000.00000 62 D16 -0.05264 -0.09605 0.000001000.00000 63 D17 -0.05465 -0.09698 0.000001000.00000 64 D18 -0.16427 -0.08181 0.000001000.00000 65 D19 -0.16627 -0.08274 0.000001000.00000 66 D20 0.01571 -0.08795 0.000001000.00000 67 D21 0.01371 -0.08889 0.000001000.00000 68 D22 0.01371 -0.08888 0.000001000.00000 69 D23 -0.16627 -0.08274 0.000001000.00000 70 D24 0.01571 -0.08795 0.000001000.00000 71 D25 -0.16427 -0.08181 0.000001000.00000 72 D26 0.16627 -0.08274 0.000001000.00000 73 D27 -0.01371 -0.08889 0.000001000.00000 74 D28 0.16427 -0.08181 0.000001000.00000 75 D29 -0.01571 -0.08795 0.000001000.00000 76 D30 -0.05465 -0.09698 0.000001000.00000 77 D31 -0.05264 -0.09605 0.000001000.00000 78 D32 0.05465 -0.09698 0.000001000.00000 79 D33 0.05264 -0.09605 0.000001000.00000 80 D34 0.00000 0.20341 0.000001000.00000 81 D35 0.00043 0.21111 0.000001000.00000 82 D36 0.01152 0.20796 0.000001000.00000 83 D37 -0.01152 0.20796 0.000001000.00000 84 D38 -0.01109 0.21566 0.000001000.00000 85 D39 0.00000 0.21251 0.000001000.00000 86 D40 -0.00043 0.21111 0.000001000.00000 87 D41 0.00000 0.21881 0.000001000.00000 88 D42 0.01109 0.21566 0.000001000.00000 RFO step: Lambda0=5.995221291D-03 Lambda=-2.96534012D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00418750 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00003 0.00000 0.00014 0.00014 2.03009 R2 2.02936 0.00002 0.00000 0.00015 0.00015 2.02952 R3 4.04245 0.00019 0.00000 0.00197 0.00125 4.04370 R4 2.61001 0.00024 0.00000 0.00134 0.00205 2.61206 R5 2.02936 0.00002 0.00000 0.00015 0.00015 2.02952 R6 2.02995 0.00003 0.00000 0.00014 0.00014 2.03009 R7 2.61001 0.00024 0.00000 0.00144 0.00205 2.61206 R8 2.03433 -0.00014 0.00000 -0.00034 -0.00034 2.03399 R9 2.61001 0.00024 0.00000 0.00134 0.00205 2.61206 R10 2.03433 -0.00014 0.00000 -0.00034 -0.00034 2.03399 R11 2.61001 0.00024 0.00000 0.00144 0.00205 2.61206 R12 2.02936 0.00002 0.00000 0.00015 0.00015 2.02952 R13 2.02995 0.00003 0.00000 0.00014 0.00014 2.03009 R14 2.02995 0.00003 0.00000 0.00014 0.00014 2.03009 R15 2.02936 0.00002 0.00000 0.00015 0.00015 2.02952 R16 4.04245 0.00019 0.00000 0.00197 0.00125 4.04370 A1 2.00227 0.00000 0.00000 -0.00031 -0.00030 2.00196 A2 1.59745 -0.00015 0.00000 -0.00143 -0.00281 1.59464 A3 2.07569 -0.00002 0.00000 -0.00117 -0.00129 2.07440 A4 1.75864 0.00028 0.00000 0.00265 0.00365 1.76229 A5 2.08804 -0.00006 0.00000 0.00139 0.00154 2.08958 A6 1.80405 0.00003 0.00000 -0.00122 -0.00099 1.80306 A7 1.75864 0.00028 0.00000 0.00298 0.00365 1.76229 A8 1.59745 -0.00015 0.00000 -0.00188 -0.00281 1.59464 A9 1.80405 0.00003 0.00000 -0.00093 -0.00099 1.80306 A10 2.00227 0.00000 0.00000 -0.00034 -0.00030 2.00196 A11 2.08804 -0.00006 0.00000 0.00103 0.00154 2.08958 A12 2.07569 -0.00002 0.00000 -0.00085 -0.00129 2.07440 A13 2.05057 -0.00009 0.00000 -0.00168 -0.00066 2.04991 A14 2.12356 0.00016 0.00000 0.00098 -0.00110 2.12246 A15 2.05057 -0.00009 0.00000 -0.00183 -0.00066 2.04991 A16 2.05057 -0.00009 0.00000 -0.00183 -0.00066 2.04991 A17 2.12356 0.00016 0.00000 0.00098 -0.00110 2.12246 A18 2.05057 -0.00009 0.00000 -0.00168 -0.00066 2.04991 A19 2.08804 -0.00006 0.00000 0.00103 0.00154 2.08958 A20 2.07569 -0.00002 0.00000 -0.00085 -0.00129 2.07440 A21 2.00227 0.00000 0.00000 -0.00034 -0.00030 2.00196 A22 2.07569 -0.00002 0.00000 -0.00117 -0.00129 2.07440 A23 2.08804 -0.00006 0.00000 0.00139 0.00154 2.08958 A24 2.00227 0.00000 0.00000 -0.00031 -0.00030 2.00196 A25 1.80405 0.00003 0.00000 -0.00093 -0.00099 1.80306 A26 1.75864 0.00028 0.00000 0.00298 0.00365 1.76229 A27 1.59745 -0.00015 0.00000 -0.00188 -0.00281 1.59464 A28 1.80405 0.00003 0.00000 -0.00122 -0.00099 1.80306 A29 1.59745 -0.00015 0.00000 -0.00143 -0.00281 1.59464 A30 1.75864 0.00028 0.00000 0.00265 0.00365 1.76229 D1 2.01630 0.00000 0.00000 0.00305 -0.00051 2.01580 D2 0.00000 0.00000 0.00000 0.00347 0.00000 0.00000 D3 -2.09866 0.00006 0.00000 0.00506 0.00232 -2.09634 D4 0.00000 0.00000 0.00000 0.00337 0.00000 0.00000 D5 -2.01630 0.00000 0.00000 0.00378 0.00051 -2.01580 D6 2.16822 0.00007 0.00000 0.00537 0.00283 2.17105 D7 -2.16822 -0.00007 0.00000 0.00122 -0.00283 -2.17105 D8 2.09866 -0.00006 0.00000 0.00163 -0.00232 2.09634 D9 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 D10 -2.90842 -0.00011 0.00000 -0.01415 -0.01444 -2.92286 D11 0.60309 -0.00003 0.00000 -0.00607 -0.00704 0.59604 D12 -0.29412 -0.00028 0.00000 -0.01442 -0.01466 -0.30878 D13 -3.06580 -0.00020 0.00000 -0.00634 -0.00726 -3.07306 D14 1.64064 0.00006 0.00000 -0.01133 -0.01008 1.63056 D15 -1.13104 0.00014 0.00000 -0.00325 -0.00268 -1.13372 D16 -1.64064 -0.00006 0.00000 0.00829 0.01008 -1.63056 D17 1.13104 -0.00014 0.00000 0.00018 0.00268 1.13372 D18 0.29412 0.00028 0.00000 0.01183 0.01466 0.30878 D19 3.06580 0.00020 0.00000 0.00372 0.00726 3.07306 D20 2.90842 0.00011 0.00000 0.01136 0.01444 2.92286 D21 -0.60309 0.00003 0.00000 0.00325 0.00704 -0.59604 D22 0.60309 -0.00003 0.00000 -0.00607 -0.00704 0.59604 D23 -3.06580 -0.00020 0.00000 -0.00634 -0.00726 -3.07306 D24 -2.90842 -0.00011 0.00000 -0.01415 -0.01444 -2.92286 D25 -0.29412 -0.00028 0.00000 -0.01442 -0.01466 -0.30878 D26 3.06580 0.00020 0.00000 0.00372 0.00726 3.07306 D27 -0.60309 0.00003 0.00000 0.00325 0.00704 -0.59604 D28 0.29412 0.00028 0.00000 0.01183 0.01466 0.30878 D29 2.90842 0.00011 0.00000 0.01136 0.01444 2.92286 D30 -1.13104 0.00014 0.00000 -0.00325 -0.00268 -1.13372 D31 1.64064 0.00006 0.00000 -0.01133 -0.01008 1.63056 D32 1.13104 -0.00014 0.00000 0.00018 0.00268 1.13372 D33 -1.64064 -0.00006 0.00000 0.00829 0.01008 -1.63056 D34 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 D35 -2.09866 0.00006 0.00000 0.00506 0.00232 -2.09634 D36 2.16822 0.00007 0.00000 0.00537 0.00283 2.17105 D37 -2.16822 -0.00007 0.00000 0.00122 -0.00283 -2.17105 D38 2.01630 0.00000 0.00000 0.00305 -0.00051 2.01580 D39 0.00000 0.00000 0.00000 0.00337 0.00000 0.00000 D40 2.09866 -0.00006 0.00000 0.00163 -0.00232 2.09634 D41 0.00000 0.00000 0.00000 0.00347 0.00000 0.00000 D42 -2.01630 0.00000 0.00000 0.00378 0.00051 -2.01580 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.016986 0.001800 NO RMS Displacement 0.004591 0.001200 NO Predicted change in Energy=-1.084126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154635 -0.263259 0.029325 2 1 0 -0.031314 0.073762 1.032275 3 1 0 1.145680 -0.065460 -0.334166 4 6 0 -0.916947 1.401149 -0.783286 5 1 0 -0.130625 1.916928 -1.302025 6 1 0 -1.128550 1.778014 0.200210 7 6 0 -1.935269 0.803655 -1.502050 8 1 0 -1.763126 0.621631 -2.548827 9 6 0 -0.545026 -1.355704 -0.447789 10 1 0 -0.202888 -1.801768 -1.365654 11 6 0 -1.850987 -1.601905 -0.067723 12 1 0 -2.387027 -2.423353 -0.505107 13 1 0 -2.157842 -1.345581 0.929376 14 6 0 -2.922569 0.062503 -0.880335 15 1 0 -3.255077 0.358671 0.097312 16 1 0 -3.663332 -0.440965 -1.472966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074276 0.000000 3 H 1.073974 1.808829 0.000000 4 C 2.139832 2.417140 2.570425 0.000000 5 H 2.570425 2.975917 2.548641 1.073974 0.000000 6 H 2.417140 2.191058 2.975917 1.074276 1.808829 7 C 2.801985 3.252782 3.407575 1.382244 2.129819 8 H 3.332822 4.015423 3.719942 2.107320 2.428450 9 C 1.382244 2.120817 2.129819 2.801985 3.407575 10 H 2.107320 3.049117 2.428450 3.332822 3.719942 11 C 2.413278 2.707224 3.378116 3.225336 4.106742 12 H 3.378116 3.761450 4.250753 4.106742 4.956256 13 H 2.707224 2.558758 3.761450 3.466635 4.442153 14 C 3.225336 3.466635 4.106742 2.413278 3.378116 15 H 3.466635 3.368676 4.442153 2.707224 3.761450 16 H 4.106742 4.442153 4.956256 3.378116 4.250753 6 7 8 9 10 6 H 0.000000 7 C 2.120817 0.000000 8 H 3.049117 1.076340 0.000000 9 C 3.252782 2.776162 3.131769 0.000000 10 H 4.015423 3.131769 3.115621 1.076340 0.000000 11 C 3.466635 2.801985 3.332822 1.382244 2.107320 12 H 4.442153 3.407575 3.719942 2.129819 2.428450 13 H 3.368676 3.252782 4.015423 2.120817 3.049117 14 C 2.707224 1.382244 2.107320 2.801985 3.332822 15 H 2.558758 2.120817 3.049117 3.252782 4.015423 16 H 3.761450 2.129819 2.428450 3.407575 3.719942 11 12 13 14 15 11 C 0.000000 12 H 1.073974 0.000000 13 H 1.074276 1.808829 0.000000 14 C 2.139832 2.570425 2.417140 0.000000 15 H 2.417140 2.975917 2.191058 1.074276 0.000000 16 H 2.570425 2.548641 2.975917 1.073974 1.808829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206639 1.069916 0.178942 2 1 0 -1.279379 1.095529 1.250447 3 1 0 -2.125376 1.274320 -0.338321 4 6 0 -1.206639 -1.069916 0.178942 5 1 0 -2.125376 -1.274320 -0.338321 6 1 0 -1.279379 -1.095529 1.250447 7 6 0 0.000000 -1.388081 -0.415526 8 1 0 0.000000 -1.557811 -1.478399 9 6 0 0.000000 1.388081 -0.415526 10 1 0 0.000000 1.557811 -1.478399 11 6 0 1.206639 1.069916 0.178942 12 1 0 2.125376 1.274320 -0.338321 13 1 0 1.279379 1.095529 1.250447 14 6 0 1.206639 -1.069916 0.178942 15 1 0 1.279379 -1.095529 1.250447 16 1 0 2.125376 -1.274320 -0.338321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5308730 3.7627602 2.3820550 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8315437534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602790200 A.U. after 8 cycles Convg = 0.9315D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520658 -0.000454042 -0.000427714 2 1 0.000128933 -0.000209305 0.000048254 3 1 -0.000060577 -0.000137843 -0.000030162 4 6 -0.000450552 -0.000562933 -0.000374550 5 1 -0.000126107 -0.000036061 -0.000079854 6 1 -0.000117143 0.000172907 -0.000138352 7 6 -0.000103756 0.000085518 0.000964641 8 1 -0.000188134 0.000286604 -0.000065295 9 6 -0.000351993 0.000471086 0.000776396 10 1 0.000154336 -0.000245327 0.000194409 11 6 0.000645785 0.000324496 -0.000371272 12 1 0.000152210 0.000004181 -0.000019865 13 1 0.000140580 -0.000201531 0.000048818 14 6 0.000715891 0.000215606 -0.000318108 15 1 -0.000105496 0.000180681 -0.000137789 16 1 0.000086681 0.000105963 -0.000069558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964641 RMS 0.000326819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000937219 RMS 0.000221916 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00600 0.01427 0.01708 0.02065 0.02193 Eigenvalues --- 0.04131 0.04138 0.05307 0.05536 0.06039 Eigenvalues --- 0.06293 0.06460 0.06639 0.06891 0.07256 Eigenvalues --- 0.07729 0.07877 0.08188 0.08284 0.08698 Eigenvalues --- 0.09828 0.10009 0.12170 0.14932 0.14955 Eigenvalues --- 0.15898 0.19248 0.22373 0.36030 0.36030 Eigenvalues --- 0.36030 0.36039 0.36063 0.36063 0.36063 Eigenvalues --- 0.36090 0.36367 0.37165 0.39374 0.41507 Eigenvalues --- 0.43182 0.450951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00309 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00309 0.00000 -0.00309 0.00000 R11 R12 R13 R14 R15 1 0.00309 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00124 0.01422 -0.00991 -0.01057 A5 A6 A7 A8 A9 1 0.01146 -0.00924 0.01057 -0.01422 0.00924 A10 A11 A12 A13 A14 1 -0.00124 -0.01146 0.00991 0.00470 0.00000 A15 A16 A17 A18 A19 1 -0.00470 -0.00470 0.00000 0.00470 -0.01146 A20 A21 A22 A23 A24 1 0.00991 -0.00124 -0.00991 0.01146 0.00124 A25 A26 A27 A28 A29 1 0.00924 0.01057 -0.01422 -0.00924 0.01422 A30 D1 D2 D3 D4 1 -0.01057 0.21563 0.21886 0.21111 0.21241 D5 D6 D7 D8 D9 1 0.21563 0.20788 0.20788 0.21111 0.20336 D10 D11 D12 D13 D14 1 -0.08796 -0.08893 -0.08187 -0.08284 -0.09610 D15 D16 D17 D18 D19 1 -0.09707 -0.09610 -0.09707 -0.08187 -0.08284 D20 D21 D22 D23 D24 1 -0.08796 -0.08893 -0.08893 -0.08284 -0.08796 D25 D26 D27 D28 D29 1 -0.08187 -0.08284 -0.08893 -0.08187 -0.08796 D30 D31 D32 D33 D34 1 -0.09707 -0.09610 -0.09707 -0.09610 0.20336 D35 D36 D37 D38 D39 1 0.21111 0.20788 0.20788 0.21563 0.21241 D40 D41 D42 1 0.21111 0.21886 0.21563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00600 2 R2 -0.00416 0.00000 0.00000 0.01427 3 R3 0.57942 0.00000 0.00035 0.01708 4 R4 -0.06459 -0.00309 0.00000 0.02065 5 R5 -0.00416 0.00000 0.00021 0.02193 6 R6 -0.00346 0.00000 0.00000 0.04131 7 R7 -0.06459 0.00309 0.00000 0.04138 8 R8 0.00000 0.00000 0.00000 0.05307 9 R9 0.06459 -0.00309 0.00000 0.05536 10 R10 0.00000 0.00000 -0.00006 0.06039 11 R11 0.06459 0.00309 0.00000 0.06293 12 R12 0.00416 0.00000 0.00000 0.06460 13 R13 0.00346 0.00000 0.00000 0.06639 14 R14 0.00346 0.00000 0.00000 0.06891 15 R15 0.00416 0.00000 0.00018 0.07256 16 R16 -0.57942 0.00000 0.00009 0.07729 17 A1 0.01811 0.00124 0.00000 0.07877 18 A2 -0.00887 0.01422 0.00000 0.08188 19 A3 0.02016 -0.00991 0.00000 0.08284 20 A4 -0.04597 -0.01057 0.00000 0.08698 21 A5 0.04581 0.01146 0.00000 0.09828 22 A6 -0.10812 -0.00924 0.00009 0.10009 23 A7 -0.04597 0.01057 0.00061 0.12170 24 A8 -0.00887 -0.01422 0.00000 0.14932 25 A9 -0.10812 0.00924 0.00000 0.14955 26 A10 0.01811 -0.00124 0.00000 0.15898 27 A11 0.04581 -0.01146 0.00000 0.19248 28 A12 0.02016 0.00991 0.00009 0.22373 29 A13 0.00989 0.00470 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00989 -0.00470 0.00000 0.36030 32 A16 0.00989 -0.00470 -0.00011 0.36039 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00989 0.00470 0.00000 0.36063 35 A19 -0.04581 -0.01146 0.00000 0.36063 36 A20 -0.02016 0.00991 -0.00008 0.36090 37 A21 -0.01811 -0.00124 0.00000 0.36367 38 A22 -0.02016 -0.00991 0.00003 0.37165 39 A23 -0.04581 0.01146 0.00000 0.39374 40 A24 -0.01811 0.00124 0.00000 0.41507 41 A25 0.10812 0.00924 0.00000 0.43182 42 A26 0.04597 0.01057 -0.00193 0.45095 43 A27 0.00887 -0.01422 0.000001000.00000 44 A28 0.10812 -0.00924 0.000001000.00000 45 A29 0.00887 0.01422 0.000001000.00000 46 A30 0.04597 -0.01057 0.000001000.00000 47 D1 0.01110 0.21563 0.000001000.00000 48 D2 0.00000 0.21886 0.000001000.00000 49 D3 -0.00062 0.21111 0.000001000.00000 50 D4 0.00000 0.21241 0.000001000.00000 51 D5 -0.01110 0.21563 0.000001000.00000 52 D6 -0.01173 0.20788 0.000001000.00000 53 D7 0.01173 0.20788 0.000001000.00000 54 D8 0.00062 0.21111 0.000001000.00000 55 D9 0.00000 0.20336 0.000001000.00000 56 D10 -0.01566 -0.08796 0.000001000.00000 57 D11 -0.01362 -0.08893 0.000001000.00000 58 D12 0.16429 -0.08187 0.000001000.00000 59 D13 0.16632 -0.08284 0.000001000.00000 60 D14 0.05270 -0.09610 0.000001000.00000 61 D15 0.05474 -0.09707 0.000001000.00000 62 D16 -0.05270 -0.09610 0.000001000.00000 63 D17 -0.05474 -0.09707 0.000001000.00000 64 D18 -0.16429 -0.08187 0.000001000.00000 65 D19 -0.16632 -0.08284 0.000001000.00000 66 D20 0.01566 -0.08796 0.000001000.00000 67 D21 0.01362 -0.08893 0.000001000.00000 68 D22 0.01362 -0.08893 0.000001000.00000 69 D23 -0.16632 -0.08284 0.000001000.00000 70 D24 0.01566 -0.08796 0.000001000.00000 71 D25 -0.16429 -0.08187 0.000001000.00000 72 D26 0.16632 -0.08284 0.000001000.00000 73 D27 -0.01362 -0.08893 0.000001000.00000 74 D28 0.16429 -0.08187 0.000001000.00000 75 D29 -0.01566 -0.08796 0.000001000.00000 76 D30 -0.05474 -0.09707 0.000001000.00000 77 D31 -0.05270 -0.09610 0.000001000.00000 78 D32 0.05474 -0.09707 0.000001000.00000 79 D33 0.05270 -0.09610 0.000001000.00000 80 D34 0.00000 0.20336 0.000001000.00000 81 D35 0.00062 0.21111 0.000001000.00000 82 D36 0.01173 0.20788 0.000001000.00000 83 D37 -0.01173 0.20788 0.000001000.00000 84 D38 -0.01110 0.21563 0.000001000.00000 85 D39 0.00000 0.21241 0.000001000.00000 86 D40 -0.00062 0.21111 0.000001000.00000 87 D41 0.00000 0.21886 0.000001000.00000 88 D42 0.01110 0.21563 0.000001000.00000 RFO step: Lambda0=6.001452048D-03 Lambda=-2.12344724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252934 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00004 0.00000 -0.00013 -0.00013 2.02996 R2 2.02952 -0.00007 0.00000 -0.00017 -0.00017 2.02934 R3 4.04370 0.00029 0.00000 0.00314 0.00323 4.04692 R4 2.61206 -0.00094 0.00000 -0.00195 -0.00203 2.61003 R5 2.02952 -0.00007 0.00000 -0.00017 -0.00017 2.02934 R6 2.03009 -0.00004 0.00000 -0.00013 -0.00013 2.02996 R7 2.61206 -0.00094 0.00000 -0.00196 -0.00203 2.61003 R8 2.03399 -0.00002 0.00000 0.00012 0.00012 2.03411 R9 2.61206 -0.00094 0.00000 -0.00195 -0.00203 2.61003 R10 2.03399 -0.00002 0.00000 0.00012 0.00012 2.03411 R11 2.61206 -0.00094 0.00000 -0.00196 -0.00203 2.61003 R12 2.02952 -0.00007 0.00000 -0.00017 -0.00017 2.02934 R13 2.03009 -0.00004 0.00000 -0.00013 -0.00013 2.02996 R14 2.03009 -0.00004 0.00000 -0.00013 -0.00013 2.02996 R15 2.02952 -0.00007 0.00000 -0.00017 -0.00017 2.02934 R16 4.04370 0.00029 0.00000 0.00314 0.00323 4.04692 A1 2.00196 0.00003 0.00000 0.00023 0.00023 2.00220 A2 1.59464 0.00005 0.00000 0.00023 0.00039 1.59503 A3 2.07440 -0.00004 0.00000 0.00038 0.00039 2.07479 A4 1.76229 0.00012 0.00000 0.00020 0.00009 1.76238 A5 2.08958 -0.00010 0.00000 -0.00104 -0.00105 2.08853 A6 1.80306 0.00006 0.00000 0.00050 0.00047 1.80353 A7 1.76229 0.00012 0.00000 0.00016 0.00009 1.76238 A8 1.59464 0.00005 0.00000 0.00029 0.00039 1.59503 A9 1.80306 0.00006 0.00000 0.00047 0.00047 1.80353 A10 2.00196 0.00003 0.00000 0.00024 0.00023 2.00220 A11 2.08958 -0.00010 0.00000 -0.00099 -0.00105 2.08853 A12 2.07440 -0.00004 0.00000 0.00034 0.00039 2.07479 A13 2.04991 -0.00001 0.00000 0.00018 0.00006 2.04997 A14 2.12246 0.00002 0.00000 0.00110 0.00133 2.12380 A15 2.04991 -0.00001 0.00000 0.00020 0.00006 2.04997 A16 2.04991 -0.00001 0.00000 0.00020 0.00006 2.04997 A17 2.12246 0.00002 0.00000 0.00110 0.00133 2.12380 A18 2.04991 -0.00001 0.00000 0.00018 0.00006 2.04997 A19 2.08958 -0.00010 0.00000 -0.00099 -0.00105 2.08853 A20 2.07440 -0.00004 0.00000 0.00034 0.00039 2.07479 A21 2.00196 0.00003 0.00000 0.00024 0.00023 2.00220 A22 2.07440 -0.00004 0.00000 0.00038 0.00039 2.07479 A23 2.08958 -0.00010 0.00000 -0.00104 -0.00105 2.08853 A24 2.00196 0.00003 0.00000 0.00023 0.00023 2.00220 A25 1.80306 0.00006 0.00000 0.00047 0.00047 1.80353 A26 1.76229 0.00012 0.00000 0.00016 0.00009 1.76238 A27 1.59464 0.00005 0.00000 0.00029 0.00039 1.59503 A28 1.80306 0.00006 0.00000 0.00050 0.00047 1.80353 A29 1.59464 0.00005 0.00000 0.00023 0.00039 1.59503 A30 1.76229 0.00012 0.00000 0.00020 0.00009 1.76238 D1 2.01580 0.00006 0.00000 -0.00007 0.00034 2.01613 D2 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 D3 -2.09634 0.00001 0.00000 -0.00091 -0.00060 -2.09694 D4 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 D5 -2.01580 -0.00006 0.00000 -0.00072 -0.00034 -2.01613 D6 2.17105 -0.00004 0.00000 -0.00123 -0.00094 2.17011 D7 -2.17105 0.00004 0.00000 0.00047 0.00094 -2.17011 D8 2.09634 -0.00001 0.00000 0.00014 0.00060 2.09694 D9 0.00000 0.00000 0.00000 -0.00037 0.00000 0.00000 D10 -2.92286 0.00020 0.00000 0.00693 0.00697 -2.91589 D11 0.59604 0.00021 0.00000 0.00249 0.00260 0.59864 D12 -0.30878 -0.00001 0.00000 0.00612 0.00615 -0.30263 D13 -3.07306 0.00000 0.00000 0.00168 0.00178 -3.07128 D14 1.63056 0.00013 0.00000 0.00623 0.00609 1.63665 D15 -1.13372 0.00013 0.00000 0.00179 0.00172 -1.13200 D16 -1.63056 -0.00013 0.00000 -0.00588 -0.00609 -1.63665 D17 1.13372 -0.00013 0.00000 -0.00143 -0.00172 1.13200 D18 0.30878 0.00001 0.00000 -0.00582 -0.00615 0.30263 D19 3.07306 0.00000 0.00000 -0.00137 -0.00178 3.07128 D20 2.92286 -0.00020 0.00000 -0.00661 -0.00697 2.91589 D21 -0.59604 -0.00021 0.00000 -0.00216 -0.00260 -0.59864 D22 0.59604 0.00021 0.00000 0.00249 0.00260 0.59864 D23 -3.07306 0.00000 0.00000 0.00168 0.00178 -3.07128 D24 -2.92286 0.00020 0.00000 0.00693 0.00697 -2.91589 D25 -0.30878 -0.00001 0.00000 0.00612 0.00615 -0.30263 D26 3.07306 0.00000 0.00000 -0.00137 -0.00178 3.07128 D27 -0.59604 -0.00021 0.00000 -0.00216 -0.00260 -0.59864 D28 0.30878 0.00001 0.00000 -0.00582 -0.00615 0.30263 D29 2.92286 -0.00020 0.00000 -0.00661 -0.00697 2.91589 D30 -1.13372 0.00013 0.00000 0.00179 0.00172 -1.13200 D31 1.63056 0.00013 0.00000 0.00623 0.00609 1.63665 D32 1.13372 -0.00013 0.00000 -0.00143 -0.00172 1.13200 D33 -1.63056 -0.00013 0.00000 -0.00588 -0.00609 -1.63665 D34 0.00000 0.00000 0.00000 -0.00037 0.00000 0.00000 D35 -2.09634 0.00001 0.00000 -0.00091 -0.00060 -2.09694 D36 2.17105 -0.00004 0.00000 -0.00123 -0.00094 2.17011 D37 -2.17105 0.00004 0.00000 0.00047 0.00094 -2.17011 D38 2.01580 0.00006 0.00000 -0.00007 0.00034 2.01613 D39 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 D40 2.09634 -0.00001 0.00000 0.00014 0.00060 2.09694 D41 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 D42 -2.01580 -0.00006 0.00000 -0.00072 -0.00034 -2.01613 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.011802 0.001800 NO RMS Displacement 0.002598 0.001200 NO Predicted change in Energy=-1.057453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154719 -0.264268 0.029398 2 1 0 -0.029568 0.073307 1.032397 3 1 0 1.145309 -0.067636 -0.335692 4 6 0 -0.917719 1.401468 -0.783863 5 1 0 -0.131925 1.916195 -1.304255 6 1 0 -1.128080 1.779542 0.199364 7 6 0 -1.936245 0.805054 -1.501169 8 1 0 -1.767268 0.627876 -2.549359 9 6 0 -0.544758 -1.356237 -0.445964 10 1 0 -0.199885 -1.806621 -1.360768 11 6 0 -1.850093 -1.602373 -0.067612 12 1 0 -2.384776 -2.423780 -0.506506 13 1 0 -2.158097 -1.347372 0.929401 14 6 0 -2.922531 0.063363 -0.880872 15 1 0 -3.256608 0.358863 0.096368 16 1 0 -3.662011 -0.439949 -1.475069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.073883 1.808831 0.000000 4 C 2.141540 2.419012 2.572005 0.000000 5 H 2.572005 2.977692 2.550496 1.073883 0.000000 6 H 2.419012 2.193606 2.977692 1.074209 1.808831 7 C 2.803250 3.254201 3.408211 1.381171 2.128140 8 H 3.337655 4.019468 3.723865 2.106456 2.425778 9 C 1.381171 2.120040 2.128140 2.803250 3.408211 10 H 2.106456 3.048012 2.425778 3.337655 3.723865 11 C 2.412303 2.707810 3.376347 3.225740 4.106301 12 H 3.376347 3.761738 4.247599 4.106301 4.954505 13 H 2.707810 2.561166 3.761738 3.468419 4.443586 14 C 3.225740 3.468419 4.106301 2.412303 3.376347 15 H 3.468419 3.372162 4.443586 2.707810 3.761738 16 H 4.106301 4.443586 4.954505 3.376347 4.247599 6 7 8 9 10 6 H 0.000000 7 C 2.120040 0.000000 8 H 3.048012 1.076406 0.000000 9 C 3.254201 2.778646 3.139348 0.000000 10 H 4.019468 3.139348 3.129891 1.076406 0.000000 11 C 3.468419 2.803250 3.337655 1.381171 2.106456 12 H 4.443586 3.408211 3.723865 2.128140 2.425778 13 H 3.372162 3.254201 4.019468 2.120040 3.048012 14 C 2.707810 1.381171 2.106456 2.803250 3.337655 15 H 2.561166 2.120040 3.048012 3.254201 4.019468 16 H 3.761738 2.128140 2.425778 3.408211 3.723865 11 12 13 14 15 11 C 0.000000 12 H 1.073883 0.000000 13 H 1.074209 1.808831 0.000000 14 C 2.141540 2.572005 2.419012 0.000000 15 H 2.419012 2.977692 2.193606 1.074209 0.000000 16 H 2.572005 2.550496 2.977692 1.073883 1.808831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206151 1.070770 0.178547 2 1 0 -1.280583 1.096803 1.249858 3 1 0 -2.123799 1.275248 -0.340428 4 6 0 -1.206151 -1.070770 0.178547 5 1 0 -2.123799 -1.275248 -0.340428 6 1 0 -1.280583 -1.096803 1.249858 7 6 0 0.000000 -1.389323 -0.414206 8 1 0 0.000000 -1.564945 -1.476188 9 6 0 0.000000 1.389323 -0.414206 10 1 0 0.000000 1.564945 -1.476188 11 6 0 1.206151 1.070770 0.178547 12 1 0 2.123799 1.275248 -0.340428 13 1 0 1.280583 1.096803 1.249858 14 6 0 1.206151 -1.070770 0.178547 15 1 0 1.280583 -1.096803 1.249858 16 1 0 2.123799 -1.275248 -0.340428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356462 3.7574464 2.3802020 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8342890481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602801168 A.U. after 8 cycles Convg = 0.7536D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018750 0.000252431 -0.000094198 2 1 0.000022719 -0.000011156 0.000025508 3 1 0.000048994 -0.000054685 0.000052930 4 6 0.000241825 -0.000094056 0.000074967 5 1 -0.000038313 0.000080921 -0.000013277 6 1 -0.000007069 0.000035111 0.000002919 7 6 -0.000058110 0.000096038 -0.000123811 8 1 -0.000021714 0.000030945 0.000021893 9 6 0.000092944 -0.000138581 -0.000009262 10 1 0.000004957 -0.000010481 0.000042119 11 6 -0.000233595 0.000084004 -0.000106408 12 1 0.000028196 -0.000068566 0.000051924 13 1 -0.000000084 -0.000026376 0.000024405 14 6 -0.000010519 -0.000262482 0.000062757 15 1 -0.000029872 0.000019892 0.000001816 16 1 -0.000059110 0.000067040 -0.000014283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262482 RMS 0.000090069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183967 RMS 0.000050030 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00599 0.01370 0.01426 0.02061 0.02104 Eigenvalues --- 0.04129 0.04140 0.05312 0.05377 0.05534 Eigenvalues --- 0.06295 0.06460 0.06641 0.06895 0.07265 Eigenvalues --- 0.07824 0.07877 0.08190 0.08284 0.08699 Eigenvalues --- 0.09832 0.09904 0.10597 0.14956 0.14978 Eigenvalues --- 0.15902 0.19255 0.22235 0.36030 0.36030 Eigenvalues --- 0.36030 0.36039 0.36063 0.36063 0.36063 Eigenvalues --- 0.36092 0.36367 0.37104 0.39380 0.41514 Eigenvalues --- 0.43180 0.454681000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00308 0.00000 -0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00308 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00123 0.01421 -0.00987 -0.01057 A5 A6 A7 A8 A9 1 0.01142 -0.00921 0.01057 -0.01421 0.00921 A10 A11 A12 A13 A14 1 -0.00123 -0.01142 0.00987 0.00464 0.00000 A15 A16 A17 A18 A19 1 -0.00464 -0.00464 0.00000 0.00464 -0.01142 A20 A21 A22 A23 A24 1 0.00987 -0.00123 -0.00987 0.01142 0.00123 A25 A26 A27 A28 A29 1 0.00921 0.01057 -0.01421 -0.00921 0.01421 A30 D1 D2 D3 D4 1 -0.01057 0.21566 0.21887 0.21117 0.21244 D5 D6 D7 D8 D9 1 0.21566 0.20795 0.20795 0.21117 0.20346 D10 D11 D12 D13 D14 1 -0.08788 -0.08883 -0.08182 -0.08277 -0.09603 D15 D16 D17 D18 D19 1 -0.09697 -0.09603 -0.09697 -0.08182 -0.08277 D20 D21 D22 D23 D24 1 -0.08788 -0.08883 -0.08883 -0.08277 -0.08788 D25 D26 D27 D28 D29 1 -0.08182 -0.08277 -0.08883 -0.08182 -0.08788 D30 D31 D32 D33 D34 1 -0.09697 -0.09603 -0.09697 -0.09603 0.20346 D35 D36 D37 D38 D39 1 0.21117 0.20795 0.20795 0.21566 0.21244 D40 D41 D42 1 0.21117 0.21887 0.21566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00599 2 R2 -0.00416 0.00000 0.00009 0.01370 3 R3 0.57945 0.00000 0.00000 0.01426 4 R4 -0.06458 -0.00308 0.00000 0.02061 5 R5 -0.00416 0.00000 -0.00008 0.02104 6 R6 -0.00346 0.00000 0.00000 0.04129 7 R7 -0.06458 0.00308 0.00000 0.04140 8 R8 0.00000 0.00000 0.00000 0.05312 9 R9 0.06458 -0.00308 -0.00017 0.05377 10 R10 0.00000 0.00000 0.00000 0.05534 11 R11 0.06458 0.00308 0.00000 0.06295 12 R12 0.00416 0.00000 0.00000 0.06460 13 R13 0.00346 0.00000 0.00000 0.06641 14 R14 0.00346 0.00000 0.00000 0.06895 15 R15 0.00416 0.00000 -0.00002 0.07265 16 R16 -0.57945 0.00000 -0.00003 0.07824 17 A1 0.01815 0.00123 0.00000 0.07877 18 A2 -0.00876 0.01421 0.00000 0.08190 19 A3 0.02025 -0.00987 0.00000 0.08284 20 A4 -0.04608 -0.01057 0.00000 0.08699 21 A5 0.04586 0.01142 0.00000 0.09832 22 A6 -0.10822 -0.00921 -0.00011 0.09904 23 A7 -0.04608 0.01057 0.00014 0.10597 24 A8 -0.00876 -0.01421 0.00000 0.14956 25 A9 -0.10822 0.00921 0.00000 0.14978 26 A10 0.01815 -0.00123 0.00000 0.15902 27 A11 0.04586 -0.01142 0.00000 0.19255 28 A12 0.02025 0.00987 0.00009 0.22235 29 A13 0.00990 0.00464 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00990 -0.00464 0.00000 0.36030 32 A16 0.00990 -0.00464 0.00004 0.36039 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00990 0.00464 0.00000 0.36063 35 A19 -0.04586 -0.01142 0.00000 0.36063 36 A20 -0.02025 0.00987 0.00001 0.36092 37 A21 -0.01815 -0.00123 0.00000 0.36367 38 A22 -0.02025 -0.00987 -0.00007 0.37104 39 A23 -0.04586 0.01142 0.00000 0.39380 40 A24 -0.01815 0.00123 0.00000 0.41514 41 A25 0.10822 0.00921 0.00000 0.43180 42 A26 0.04608 0.01057 0.00036 0.45468 43 A27 0.00876 -0.01421 0.000001000.00000 44 A28 0.10822 -0.00921 0.000001000.00000 45 A29 0.00876 0.01421 0.000001000.00000 46 A30 0.04608 -0.01057 0.000001000.00000 47 D1 0.01113 0.21566 0.000001000.00000 48 D2 0.00000 0.21887 0.000001000.00000 49 D3 -0.00063 0.21117 0.000001000.00000 50 D4 0.00000 0.21244 0.000001000.00000 51 D5 -0.01113 0.21566 0.000001000.00000 52 D6 -0.01176 0.20795 0.000001000.00000 53 D7 0.01176 0.20795 0.000001000.00000 54 D8 0.00063 0.21117 0.000001000.00000 55 D9 0.00000 0.20346 0.000001000.00000 56 D10 -0.01569 -0.08788 0.000001000.00000 57 D11 -0.01367 -0.08883 0.000001000.00000 58 D12 0.16424 -0.08182 0.000001000.00000 59 D13 0.16625 -0.08277 0.000001000.00000 60 D14 0.05264 -0.09603 0.000001000.00000 61 D15 0.05466 -0.09697 0.000001000.00000 62 D16 -0.05264 -0.09603 0.000001000.00000 63 D17 -0.05466 -0.09697 0.000001000.00000 64 D18 -0.16424 -0.08182 0.000001000.00000 65 D19 -0.16625 -0.08277 0.000001000.00000 66 D20 0.01569 -0.08788 0.000001000.00000 67 D21 0.01367 -0.08883 0.000001000.00000 68 D22 0.01367 -0.08883 0.000001000.00000 69 D23 -0.16625 -0.08277 0.000001000.00000 70 D24 0.01569 -0.08788 0.000001000.00000 71 D25 -0.16424 -0.08182 0.000001000.00000 72 D26 0.16625 -0.08277 0.000001000.00000 73 D27 -0.01367 -0.08883 0.000001000.00000 74 D28 0.16424 -0.08182 0.000001000.00000 75 D29 -0.01569 -0.08788 0.000001000.00000 76 D30 -0.05466 -0.09697 0.000001000.00000 77 D31 -0.05264 -0.09603 0.000001000.00000 78 D32 0.05466 -0.09697 0.000001000.00000 79 D33 0.05264 -0.09603 0.000001000.00000 80 D34 0.00000 0.20346 0.000001000.00000 81 D35 0.00063 0.21117 0.000001000.00000 82 D36 0.01176 0.20795 0.000001000.00000 83 D37 -0.01176 0.20795 0.000001000.00000 84 D38 -0.01113 0.21566 0.000001000.00000 85 D39 0.00000 0.21244 0.000001000.00000 86 D40 -0.00063 0.21117 0.000001000.00000 87 D41 0.00000 0.21887 0.000001000.00000 88 D42 0.01113 0.21566 0.000001000.00000 RFO step: Lambda0=5.993424629D-03 Lambda=-2.07724236D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094971 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00002 0.00000 0.00008 0.00008 2.03004 R2 2.02934 0.00002 0.00000 0.00009 0.00009 2.02943 R3 4.04692 -0.00002 0.00000 -0.00198 -0.00209 4.04484 R4 2.61003 0.00018 0.00000 0.00063 0.00073 2.61077 R5 2.02934 0.00002 0.00000 0.00009 0.00009 2.02943 R6 2.02996 0.00002 0.00000 0.00008 0.00008 2.03004 R7 2.61003 0.00018 0.00000 0.00065 0.00073 2.61077 R8 2.03411 -0.00003 0.00000 -0.00001 -0.00001 2.03411 R9 2.61003 0.00018 0.00000 0.00063 0.00073 2.61077 R10 2.03411 -0.00003 0.00000 -0.00001 -0.00001 2.03411 R11 2.61003 0.00018 0.00000 0.00065 0.00073 2.61077 R12 2.02934 0.00002 0.00000 0.00009 0.00009 2.02943 R13 2.02996 0.00002 0.00000 0.00008 0.00008 2.03004 R14 2.02996 0.00002 0.00000 0.00008 0.00008 2.03004 R15 2.02934 0.00002 0.00000 0.00009 0.00009 2.02943 R16 4.04692 -0.00002 0.00000 -0.00198 -0.00209 4.04484 A1 2.00220 -0.00001 0.00000 -0.00046 -0.00046 2.00174 A2 1.59503 -0.00002 0.00000 0.00002 -0.00018 1.59485 A3 2.07479 0.00000 0.00000 -0.00014 -0.00015 2.07464 A4 1.76238 0.00008 0.00000 0.00086 0.00100 1.76338 A5 2.08853 -0.00002 0.00000 -0.00024 -0.00022 2.08831 A6 1.80353 0.00001 0.00000 0.00071 0.00075 1.80428 A7 1.76238 0.00008 0.00000 0.00091 0.00100 1.76338 A8 1.59503 -0.00002 0.00000 -0.00005 -0.00018 1.59485 A9 1.80353 0.00001 0.00000 0.00076 0.00075 1.80428 A10 2.00220 -0.00001 0.00000 -0.00046 -0.00046 2.00174 A11 2.08853 -0.00002 0.00000 -0.00029 -0.00022 2.08831 A12 2.07479 0.00000 0.00000 -0.00009 -0.00015 2.07464 A13 2.04997 -0.00003 0.00000 -0.00012 0.00003 2.05000 A14 2.12380 0.00006 0.00000 0.00024 -0.00006 2.12374 A15 2.04997 -0.00003 0.00000 -0.00014 0.00003 2.05000 A16 2.04997 -0.00003 0.00000 -0.00014 0.00003 2.05000 A17 2.12380 0.00006 0.00000 0.00024 -0.00006 2.12374 A18 2.04997 -0.00003 0.00000 -0.00012 0.00003 2.05000 A19 2.08853 -0.00002 0.00000 -0.00029 -0.00022 2.08831 A20 2.07479 0.00000 0.00000 -0.00009 -0.00015 2.07464 A21 2.00220 -0.00001 0.00000 -0.00046 -0.00046 2.00174 A22 2.07479 0.00000 0.00000 -0.00014 -0.00015 2.07464 A23 2.08853 -0.00002 0.00000 -0.00024 -0.00022 2.08831 A24 2.00220 -0.00001 0.00000 -0.00046 -0.00046 2.00174 A25 1.80353 0.00001 0.00000 0.00076 0.00075 1.80428 A26 1.76238 0.00008 0.00000 0.00091 0.00100 1.76338 A27 1.59503 -0.00002 0.00000 -0.00005 -0.00018 1.59485 A28 1.80353 0.00001 0.00000 0.00071 0.00075 1.80428 A29 1.59503 -0.00002 0.00000 0.00002 -0.00018 1.59485 A30 1.76238 0.00008 0.00000 0.00086 0.00100 1.76338 D1 2.01613 -0.00001 0.00000 0.00012 -0.00039 2.01574 D2 0.00000 0.00000 0.00000 0.00050 0.00000 0.00000 D3 -2.09694 0.00001 0.00000 0.00048 0.00009 -2.09685 D4 0.00000 0.00000 0.00000 0.00049 0.00000 0.00000 D5 -2.01613 0.00001 0.00000 0.00086 0.00039 -2.01574 D6 2.17011 0.00001 0.00000 0.00085 0.00048 2.17059 D7 -2.17011 -0.00001 0.00000 0.00010 -0.00048 -2.17059 D8 2.09694 -0.00001 0.00000 0.00048 -0.00009 2.09685 D9 0.00000 0.00000 0.00000 0.00047 0.00000 0.00000 D10 -2.91589 0.00003 0.00000 0.00178 0.00174 -2.91416 D11 0.59864 0.00003 0.00000 0.00185 0.00171 0.60035 D12 -0.30263 -0.00004 0.00000 -0.00008 -0.00011 -0.30274 D13 -3.07128 -0.00004 0.00000 -0.00001 -0.00014 -3.07142 D14 1.63665 0.00005 0.00000 0.00138 0.00156 1.63821 D15 -1.13200 0.00005 0.00000 0.00145 0.00153 -1.13047 D16 -1.63665 -0.00005 0.00000 -0.00182 -0.00156 -1.63821 D17 1.13200 -0.00005 0.00000 -0.00189 -0.00153 1.13047 D18 0.30263 0.00004 0.00000 -0.00029 0.00011 0.30274 D19 3.07128 0.00004 0.00000 -0.00037 0.00014 3.07142 D20 2.91589 -0.00003 0.00000 -0.00218 -0.00174 2.91416 D21 -0.59864 -0.00003 0.00000 -0.00225 -0.00171 -0.60035 D22 0.59864 0.00003 0.00000 0.00185 0.00171 0.60035 D23 -3.07128 -0.00004 0.00000 -0.00001 -0.00014 -3.07142 D24 -2.91589 0.00003 0.00000 0.00178 0.00174 -2.91416 D25 -0.30263 -0.00004 0.00000 -0.00008 -0.00011 -0.30274 D26 3.07128 0.00004 0.00000 -0.00037 0.00014 3.07142 D27 -0.59864 -0.00003 0.00000 -0.00225 -0.00171 -0.60035 D28 0.30263 0.00004 0.00000 -0.00029 0.00011 0.30274 D29 2.91589 -0.00003 0.00000 -0.00218 -0.00174 2.91416 D30 -1.13200 0.00005 0.00000 0.00145 0.00153 -1.13047 D31 1.63665 0.00005 0.00000 0.00138 0.00156 1.63821 D32 1.13200 -0.00005 0.00000 -0.00189 -0.00153 1.13047 D33 -1.63665 -0.00005 0.00000 -0.00182 -0.00156 -1.63821 D34 0.00000 0.00000 0.00000 0.00047 0.00000 0.00000 D35 -2.09694 0.00001 0.00000 0.00048 0.00009 -2.09685 D36 2.17011 0.00001 0.00000 0.00085 0.00048 2.17059 D37 -2.17011 -0.00001 0.00000 0.00010 -0.00048 -2.17059 D38 2.01613 -0.00001 0.00000 0.00012 -0.00039 2.01574 D39 0.00000 0.00000 0.00000 0.00049 0.00000 0.00000 D40 2.09694 -0.00001 0.00000 0.00048 -0.00009 2.09685 D41 0.00000 0.00000 0.00000 0.00050 0.00000 0.00000 D42 -2.01613 0.00001 0.00000 0.00086 0.00039 -2.01574 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003821 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-9.659905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154695 -0.263647 0.029248 2 1 0 -0.029481 0.074230 1.032211 3 1 0 1.145716 -0.067813 -0.335235 4 6 0 -0.917190 1.401231 -0.783593 5 1 0 -0.132034 1.916819 -1.304189 6 1 0 -1.127247 1.779306 0.199744 7 6 0 -1.936608 0.805587 -1.501020 8 1 0 -1.768606 0.629898 -2.549614 9 6 0 -0.544581 -1.356544 -0.445405 10 1 0 -0.198880 -1.808238 -1.359246 11 6 0 -1.850647 -1.602106 -0.067787 12 1 0 -2.384799 -2.424244 -0.506070 13 1 0 -2.158968 -1.347089 0.929169 14 6 0 -2.922532 0.062772 -0.880628 15 1 0 -3.256734 0.357987 0.096702 16 1 0 -3.662549 -0.439612 -1.475024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073928 1.808638 0.000000 4 C 2.140436 2.417871 2.571906 0.000000 5 H 2.571906 2.977317 2.551526 1.073928 0.000000 6 H 2.417871 2.192117 2.977317 1.074252 1.808638 7 C 2.803307 3.254116 3.409195 1.381559 2.128395 8 H 3.338868 4.020297 3.726063 2.106820 2.426029 9 C 1.381559 2.120328 2.128395 2.803307 3.409195 10 H 2.106820 3.048188 2.426029 3.338868 3.726063 11 C 2.412941 2.708642 3.376947 3.225484 4.106720 12 H 3.376947 3.762473 4.248116 4.106720 4.955479 13 H 2.708642 2.562319 3.762473 3.468260 4.444035 14 C 3.225484 3.468260 4.106720 2.412941 3.376947 15 H 3.468260 3.372070 4.444035 2.708642 3.762473 16 H 4.106720 4.444035 4.955479 3.376947 4.248116 6 7 8 9 10 6 H 0.000000 7 C 2.120328 0.000000 8 H 3.048188 1.076403 0.000000 9 C 3.254116 2.779726 3.141955 0.000000 10 H 4.020297 3.141955 3.134569 1.076403 0.000000 11 C 3.468260 2.803307 3.338868 1.381559 2.106820 12 H 4.444035 3.409195 3.726063 2.128395 2.426029 13 H 3.372070 3.254116 4.020297 2.120328 3.048188 14 C 2.708642 1.381559 2.106820 2.803307 3.338868 15 H 2.562319 2.120328 3.048188 3.254116 4.020297 16 H 3.762473 2.128395 2.426029 3.409195 3.726063 11 12 13 14 15 11 C 0.000000 12 H 1.073928 0.000000 13 H 1.074252 1.808638 0.000000 14 C 2.140436 2.571906 2.417871 0.000000 15 H 2.417871 2.977317 2.192117 1.074252 0.000000 16 H 2.571906 2.551526 2.977317 1.073928 1.808638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206470 1.070218 0.178411 2 1 0 -1.281160 1.096058 1.249751 3 1 0 -2.124058 1.275763 -0.340344 4 6 0 -1.206470 -1.070218 0.178411 5 1 0 -2.124058 -1.275763 -0.340344 6 1 0 -1.281160 -1.096058 1.249751 7 6 0 0.000000 -1.389863 -0.414009 8 1 0 0.000000 -1.567284 -1.475689 9 6 0 0.000000 1.389863 -0.414009 10 1 0 0.000000 1.567284 -1.475689 11 6 0 1.206470 1.070218 0.178411 12 1 0 2.124058 1.275763 -0.340344 13 1 0 1.281160 1.096058 1.249751 14 6 0 1.206470 -1.070218 0.178411 15 1 0 1.281160 -1.096058 1.249751 16 1 0 2.124058 -1.275763 -0.340344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341493 3.7579421 2.3797526 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8135125228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602802210 A.U. after 8 cycles Convg = 0.3736D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100932 -0.000031342 -0.000096998 2 1 0.000001113 -0.000033269 -0.000003510 3 1 0.000013070 -0.000046693 0.000018779 4 6 -0.000037832 -0.000129350 -0.000049147 5 1 -0.000037004 0.000031082 -0.000019193 6 1 -0.000024028 0.000005780 -0.000022575 7 6 -0.000036300 0.000044734 0.000133154 8 1 0.000007224 -0.000013615 0.000038494 9 6 -0.000033889 0.000040988 0.000134982 10 1 -0.000021646 0.000031228 0.000016600 11 6 0.000073874 0.000085332 -0.000088539 12 1 0.000036811 -0.000030847 0.000019928 13 1 0.000030484 -0.000013665 -0.000002089 14 6 0.000136974 -0.000012676 -0.000040689 15 1 0.000005344 0.000025384 -0.000021154 16 1 -0.000013262 0.000046928 -0.000018044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136974 RMS 0.000054610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160293 RMS 0.000037825 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00599 0.01424 0.01533 0.01898 0.02061 Eigenvalues --- 0.04020 0.04130 0.04137 0.05311 0.05534 Eigenvalues --- 0.06294 0.06463 0.06645 0.06895 0.07226 Eigenvalues --- 0.07874 0.08141 0.08191 0.08287 0.08703 Eigenvalues --- 0.09428 0.09840 0.10486 0.14956 0.14979 Eigenvalues --- 0.15913 0.19261 0.22307 0.36030 0.36030 Eigenvalues --- 0.36030 0.36050 0.36063 0.36063 0.36063 Eigenvalues --- 0.36093 0.36367 0.37062 0.39380 0.41516 Eigenvalues --- 0.43178 0.463101000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00308 0.00000 -0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00308 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00123 0.01420 -0.00986 -0.01055 A5 A6 A7 A8 A9 1 0.01140 -0.00918 0.01055 -0.01420 0.00918 A10 A11 A12 A13 A14 1 -0.00123 -0.01140 0.00986 0.00465 0.00000 A15 A16 A17 A18 A19 1 -0.00465 -0.00465 0.00000 0.00465 -0.01140 A20 A21 A22 A23 A24 1 0.00986 -0.00123 -0.00986 0.01140 0.00123 A25 A26 A27 A28 A29 1 0.00918 0.01055 -0.01420 -0.00918 0.01420 A30 D1 D2 D3 D4 1 -0.01055 0.21563 0.21886 0.21117 0.21240 D5 D6 D7 D8 D9 1 0.21563 0.20794 0.20794 0.21117 0.20348 D10 D11 D12 D13 D14 1 -0.08789 -0.08884 -0.08187 -0.08282 -0.09604 D15 D16 D17 D18 D19 1 -0.09699 -0.09604 -0.09699 -0.08187 -0.08282 D20 D21 D22 D23 D24 1 -0.08789 -0.08884 -0.08884 -0.08282 -0.08789 D25 D26 D27 D28 D29 1 -0.08187 -0.08282 -0.08884 -0.08187 -0.08789 D30 D31 D32 D33 D34 1 -0.09699 -0.09604 -0.09699 -0.09604 0.20348 D35 D36 D37 D38 D39 1 0.21117 0.20794 0.20794 0.21563 0.21240 D40 D41 D42 1 0.21117 0.21886 0.21563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00599 2 R2 -0.00416 0.00000 0.00000 0.01424 3 R3 0.57950 0.00000 -0.00005 0.01533 4 R4 -0.06457 -0.00308 -0.00004 0.01898 5 R5 -0.00416 0.00000 0.00000 0.02061 6 R6 -0.00346 0.00000 -0.00007 0.04020 7 R7 -0.06457 0.00308 0.00000 0.04130 8 R8 0.00000 0.00000 0.00000 0.04137 9 R9 0.06457 -0.00308 0.00000 0.05311 10 R10 0.00000 0.00000 0.00000 0.05534 11 R11 0.06457 0.00308 0.00000 0.06294 12 R12 0.00416 0.00000 0.00000 0.06463 13 R13 0.00346 0.00000 0.00000 0.06645 14 R14 0.00346 0.00000 0.00000 0.06895 15 R15 0.00416 0.00000 0.00002 0.07226 16 R16 -0.57950 0.00000 0.00000 0.07874 17 A1 0.01822 0.00123 0.00006 0.08141 18 A2 -0.00876 0.01420 0.00000 0.08191 19 A3 0.02032 -0.00986 0.00000 0.08287 20 A4 -0.04612 -0.01055 0.00000 0.08703 21 A5 0.04602 0.01140 -0.00007 0.09428 22 A6 -0.10820 -0.00918 0.00000 0.09840 23 A7 -0.04612 0.01055 0.00003 0.10486 24 A8 -0.00876 -0.01420 0.00000 0.14956 25 A9 -0.10820 0.00918 0.00000 0.14979 26 A10 0.01822 -0.00123 0.00000 0.15913 27 A11 0.04602 -0.01140 0.00000 0.19261 28 A12 0.02032 0.00986 0.00005 0.22307 29 A13 0.00988 0.00465 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00988 -0.00465 0.00000 0.36030 32 A16 0.00988 -0.00465 -0.00002 0.36050 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00988 0.00465 0.00000 0.36063 35 A19 -0.04602 -0.01140 0.00000 0.36063 36 A20 -0.02032 0.00986 0.00000 0.36093 37 A21 -0.01822 -0.00123 0.00000 0.36367 38 A22 -0.02032 -0.00986 -0.00005 0.37062 39 A23 -0.04602 0.01140 0.00000 0.39380 40 A24 -0.01822 0.00123 0.00000 0.41516 41 A25 0.10820 0.00918 0.00000 0.43178 42 A26 0.04612 0.01055 -0.00032 0.46310 43 A27 0.00876 -0.01420 0.000001000.00000 44 A28 0.10820 -0.00918 0.000001000.00000 45 A29 0.00876 0.01420 0.000001000.00000 46 A30 0.04612 -0.01055 0.000001000.00000 47 D1 0.01118 0.21563 0.000001000.00000 48 D2 0.00000 0.21886 0.000001000.00000 49 D3 -0.00068 0.21117 0.000001000.00000 50 D4 0.00000 0.21240 0.000001000.00000 51 D5 -0.01118 0.21563 0.000001000.00000 52 D6 -0.01185 0.20794 0.000001000.00000 53 D7 0.01185 0.20794 0.000001000.00000 54 D8 0.00068 0.21117 0.000001000.00000 55 D9 0.00000 0.20348 0.000001000.00000 56 D10 -0.01568 -0.08789 0.000001000.00000 57 D11 -0.01367 -0.08884 0.000001000.00000 58 D12 0.16418 -0.08187 0.000001000.00000 59 D13 0.16619 -0.08282 0.000001000.00000 60 D14 0.05260 -0.09604 0.000001000.00000 61 D15 0.05461 -0.09699 0.000001000.00000 62 D16 -0.05260 -0.09604 0.000001000.00000 63 D17 -0.05461 -0.09699 0.000001000.00000 64 D18 -0.16418 -0.08187 0.000001000.00000 65 D19 -0.16619 -0.08282 0.000001000.00000 66 D20 0.01568 -0.08789 0.000001000.00000 67 D21 0.01367 -0.08884 0.000001000.00000 68 D22 0.01367 -0.08884 0.000001000.00000 69 D23 -0.16619 -0.08282 0.000001000.00000 70 D24 0.01568 -0.08789 0.000001000.00000 71 D25 -0.16418 -0.08187 0.000001000.00000 72 D26 0.16619 -0.08282 0.000001000.00000 73 D27 -0.01367 -0.08884 0.000001000.00000 74 D28 0.16418 -0.08187 0.000001000.00000 75 D29 -0.01568 -0.08789 0.000001000.00000 76 D30 -0.05461 -0.09699 0.000001000.00000 77 D31 -0.05260 -0.09604 0.000001000.00000 78 D32 0.05461 -0.09699 0.000001000.00000 79 D33 0.05260 -0.09604 0.000001000.00000 80 D34 0.00000 0.20348 0.000001000.00000 81 D35 0.00068 0.21117 0.000001000.00000 82 D36 0.01185 0.20794 0.000001000.00000 83 D37 -0.01185 0.20794 0.000001000.00000 84 D38 -0.01118 0.21563 0.000001000.00000 85 D39 0.00000 0.21240 0.000001000.00000 86 D40 -0.00068 0.21117 0.000001000.00000 87 D41 0.00000 0.21886 0.000001000.00000 88 D42 0.01118 0.21563 0.000001000.00000 RFO step: Lambda0=5.994109595D-03 Lambda=-7.12999129D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150321 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 4.04484 0.00000 0.00000 -0.00134 -0.00083 4.04401 R4 2.61077 -0.00016 0.00000 -0.00031 -0.00081 2.60995 R5 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R6 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R7 2.61077 -0.00016 0.00000 -0.00038 -0.00081 2.60995 R8 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R9 2.61077 -0.00016 0.00000 -0.00031 -0.00081 2.60995 R10 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R11 2.61077 -0.00016 0.00000 -0.00038 -0.00081 2.60995 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R14 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04484 0.00000 0.00000 -0.00134 -0.00083 4.04401 A1 2.00174 0.00001 0.00000 -0.00015 -0.00015 2.00159 A2 1.59485 0.00001 0.00000 0.00005 0.00103 1.59588 A3 2.07464 -0.00001 0.00000 -0.00024 -0.00016 2.07448 A4 1.76338 0.00004 0.00000 0.00097 0.00025 1.76363 A5 2.08831 -0.00002 0.00000 -0.00034 -0.00044 2.08787 A6 1.80428 0.00000 0.00000 0.00040 0.00024 1.80452 A7 1.76338 0.00004 0.00000 0.00073 0.00025 1.76363 A8 1.59485 0.00001 0.00000 0.00037 0.00103 1.59588 A9 1.80428 0.00000 0.00000 0.00019 0.00024 1.80452 A10 2.00174 0.00001 0.00000 -0.00012 -0.00015 2.00159 A11 2.08831 -0.00002 0.00000 -0.00008 -0.00044 2.08787 A12 2.07464 -0.00001 0.00000 -0.00047 -0.00016 2.07448 A13 2.05000 -0.00001 0.00000 -0.00005 -0.00078 2.04922 A14 2.12374 0.00002 0.00000 -0.00014 0.00133 2.12506 A15 2.05000 -0.00001 0.00000 0.00005 -0.00078 2.04922 A16 2.05000 -0.00001 0.00000 0.00005 -0.00078 2.04922 A17 2.12374 0.00002 0.00000 -0.00014 0.00133 2.12506 A18 2.05000 -0.00001 0.00000 -0.00005 -0.00078 2.04922 A19 2.08831 -0.00002 0.00000 -0.00008 -0.00044 2.08787 A20 2.07464 -0.00001 0.00000 -0.00047 -0.00016 2.07448 A21 2.00174 0.00001 0.00000 -0.00012 -0.00015 2.00159 A22 2.07464 -0.00001 0.00000 -0.00024 -0.00016 2.07448 A23 2.08831 -0.00002 0.00000 -0.00034 -0.00044 2.08787 A24 2.00174 0.00001 0.00000 -0.00015 -0.00015 2.00159 A25 1.80428 0.00000 0.00000 0.00019 0.00024 1.80452 A26 1.76338 0.00004 0.00000 0.00073 0.00025 1.76363 A27 1.59485 0.00001 0.00000 0.00037 0.00103 1.59588 A28 1.80428 0.00000 0.00000 0.00040 0.00024 1.80452 A29 1.59485 0.00001 0.00000 0.00005 0.00103 1.59588 A30 1.76338 0.00004 0.00000 0.00097 0.00025 1.76363 D1 2.01574 0.00001 0.00000 -0.00242 0.00011 2.01585 D2 0.00000 0.00000 0.00000 -0.00247 0.00000 0.00000 D3 -2.09685 0.00001 0.00000 -0.00212 -0.00018 -2.09703 D4 0.00000 0.00000 0.00000 -0.00239 0.00000 0.00000 D5 -2.01574 -0.00001 0.00000 -0.00244 -0.00011 -2.01585 D6 2.17059 0.00000 0.00000 -0.00209 -0.00029 2.17031 D7 -2.17059 0.00000 0.00000 -0.00259 0.00029 -2.17031 D8 2.09685 -0.00001 0.00000 -0.00264 0.00018 2.09703 D9 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 D10 -2.91416 0.00001 0.00000 0.00144 0.00164 -2.91251 D11 0.60035 0.00002 0.00000 0.00186 0.00256 0.60291 D12 -0.30274 -0.00003 0.00000 -0.00011 0.00005 -0.30269 D13 -3.07142 -0.00003 0.00000 0.00031 0.00097 -3.07046 D14 1.63821 0.00000 0.00000 0.00122 0.00033 1.63854 D15 -1.13047 0.00001 0.00000 0.00164 0.00124 -1.12923 D16 -1.63821 0.00000 0.00000 0.00094 -0.00033 -1.63854 D17 1.13047 -0.00001 0.00000 0.00055 -0.00124 1.12923 D18 0.30274 0.00003 0.00000 0.00196 -0.00005 0.30269 D19 3.07142 0.00003 0.00000 0.00156 -0.00097 3.07046 D20 2.91416 -0.00001 0.00000 0.00054 -0.00164 2.91251 D21 -0.60035 -0.00002 0.00000 0.00014 -0.00256 -0.60291 D22 0.60035 0.00002 0.00000 0.00186 0.00256 0.60291 D23 -3.07142 -0.00003 0.00000 0.00031 0.00097 -3.07046 D24 -2.91416 0.00001 0.00000 0.00144 0.00164 -2.91251 D25 -0.30274 -0.00003 0.00000 -0.00011 0.00005 -0.30269 D26 3.07142 0.00003 0.00000 0.00156 -0.00097 3.07046 D27 -0.60035 -0.00002 0.00000 0.00014 -0.00256 -0.60291 D28 0.30274 0.00003 0.00000 0.00196 -0.00005 0.30269 D29 2.91416 -0.00001 0.00000 0.00054 -0.00164 2.91251 D30 -1.13047 0.00001 0.00000 0.00164 0.00124 -1.12923 D31 1.63821 0.00000 0.00000 0.00122 0.00033 1.63854 D32 1.13047 -0.00001 0.00000 0.00055 -0.00124 1.12923 D33 -1.63821 0.00000 0.00000 0.00094 -0.00033 -1.63854 D34 0.00000 0.00000 0.00000 -0.00229 0.00000 0.00000 D35 -2.09685 0.00001 0.00000 -0.00212 -0.00018 -2.09703 D36 2.17059 0.00000 0.00000 -0.00209 -0.00029 2.17031 D37 -2.17059 0.00000 0.00000 -0.00259 0.00029 -2.17031 D38 2.01574 0.00001 0.00000 -0.00242 0.00011 2.01585 D39 0.00000 0.00000 0.00000 -0.00239 0.00000 0.00000 D40 2.09685 -0.00001 0.00000 -0.00264 0.00018 2.09703 D41 0.00000 0.00000 0.00000 -0.00247 0.00000 0.00000 D42 -2.01574 -0.00001 0.00000 -0.00244 -0.00011 -2.01585 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003972 0.001800 NO RMS Displacement 0.001320 0.001200 NO Predicted change in Energy= 1.506765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154931 -0.263789 0.028067 2 1 0 -0.027733 0.073812 1.031381 3 1 0 1.145805 -0.068827 -0.337299 4 6 0 -0.916733 1.400747 -0.784607 5 1 0 -0.131994 1.915881 -1.306291 6 1 0 -1.126385 1.780266 0.198242 7 6 0 -1.936629 0.805613 -1.500948 8 1 0 -1.768777 0.630151 -2.549566 9 6 0 -0.544598 -1.356523 -0.445331 10 1 0 -0.198786 -1.808397 -1.358998 11 6 0 -1.850527 -1.602326 -0.068974 12 1 0 -2.383760 -2.424623 -0.508088 13 1 0 -2.159195 -1.348825 0.928244 14 6 0 -2.922192 0.062210 -0.881648 15 1 0 -3.257847 0.357629 0.095104 16 1 0 -3.661559 -0.439915 -1.477080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074235 0.000000 3 H 1.073933 1.808542 0.000000 4 C 2.139996 2.418448 2.571731 0.000000 5 H 2.571731 2.978053 2.551624 1.073933 0.000000 6 H 2.418448 2.193888 2.978053 1.074235 1.808542 7 C 2.802879 3.254552 3.408830 1.381128 2.127744 8 H 3.338259 4.020439 3.725250 2.105915 2.424437 9 C 1.381128 2.119832 2.127744 2.802879 3.408830 10 H 2.105915 3.047274 2.424437 3.338259 3.725250 11 C 2.413082 2.709760 3.376629 3.225298 4.106347 12 H 3.376629 3.763378 4.246972 4.106347 4.954549 13 H 2.709760 2.564696 3.763378 3.469541 4.445333 14 C 3.225298 3.469541 4.106347 2.413082 3.376629 15 H 3.469541 3.375027 4.445333 2.709760 3.763378 16 H 4.106347 4.445333 4.954549 3.376629 4.246972 6 7 8 9 10 6 H 0.000000 7 C 2.119832 0.000000 8 H 3.047274 1.076365 0.000000 9 C 3.254552 2.779732 3.142180 0.000000 10 H 4.020439 3.142180 3.135098 1.076365 0.000000 11 C 3.469541 2.802879 3.338259 1.381128 2.105915 12 H 4.445333 3.408830 3.725250 2.127744 2.424437 13 H 3.375027 3.254552 4.020439 2.119832 3.047274 14 C 2.709760 1.381128 2.105915 2.802879 3.338259 15 H 2.564696 2.119832 3.047274 3.254552 4.020439 16 H 3.763378 2.127744 2.424437 3.408830 3.725250 11 12 13 14 15 11 C 0.000000 12 H 1.073933 0.000000 13 H 1.074235 1.808542 0.000000 14 C 2.139996 2.571731 2.418448 0.000000 15 H 2.418448 2.978053 2.193888 1.074235 0.000000 16 H 2.571731 2.551624 2.978053 1.073933 1.808542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206541 1.069998 0.178122 2 1 0 -1.282348 1.096944 1.249340 3 1 0 -2.123486 1.275812 -0.341671 4 6 0 -1.206541 -1.069998 0.178122 5 1 0 -2.123486 -1.275812 -0.341671 6 1 0 -1.282348 -1.096944 1.249340 7 6 0 0.000000 -1.389866 -0.413029 8 1 0 0.000000 -1.567549 -1.474627 9 6 0 0.000000 1.389866 -0.413029 10 1 0 0.000000 1.567549 -1.474627 11 6 0 1.206541 1.069998 0.178122 12 1 0 2.123486 1.275812 -0.341671 13 1 0 1.282348 1.096944 1.249340 14 6 0 1.206541 -1.069998 0.178122 15 1 0 1.282348 -1.096944 1.249340 16 1 0 2.123486 -1.275812 -0.341671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349826 3.7591583 2.3797719 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8407823990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602801032 A.U. after 8 cycles Convg = 0.2528D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096800 0.000205135 0.000213557 2 1 -0.000046978 0.000086974 -0.000003751 3 1 0.000015365 -0.000019317 0.000028214 4 6 0.000126831 0.000158491 0.000236330 5 1 -0.000018121 0.000032695 0.000002821 6 1 0.000045767 -0.000057079 0.000066580 7 6 0.000077240 -0.000078390 -0.000514969 8 1 0.000027931 -0.000039220 -0.000036235 9 6 0.000173298 -0.000227590 -0.000442126 10 1 -0.000002850 0.000008590 -0.000059577 11 6 -0.000240327 -0.000019879 0.000197244 12 1 0.000010064 -0.000022855 0.000027958 13 1 -0.000062023 0.000076933 -0.000004479 14 6 -0.000210296 -0.000066523 0.000220017 15 1 0.000030722 -0.000067121 0.000065852 16 1 -0.000023422 0.000029157 0.000002564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514969 RMS 0.000143966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000317332 RMS 0.000082735 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00599 0.01424 0.01594 0.02025 0.02061 Eigenvalues --- 0.04130 0.04136 0.04138 0.05316 0.05533 Eigenvalues --- 0.06292 0.06465 0.06649 0.06898 0.07166 Eigenvalues --- 0.07875 0.07972 0.08190 0.08285 0.08701 Eigenvalues --- 0.09236 0.09843 0.09909 0.14955 0.14978 Eigenvalues --- 0.15916 0.19271 0.21638 0.36030 0.36030 Eigenvalues --- 0.36030 0.36061 0.36063 0.36063 0.36063 Eigenvalues --- 0.36095 0.36367 0.37084 0.39378 0.41521 Eigenvalues --- 0.43177 0.471771000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00307 0.00000 -0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00307 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00123 0.01420 -0.00985 -0.01055 A5 A6 A7 A8 A9 1 0.01139 -0.00916 0.01055 -0.01420 0.00916 A10 A11 A12 A13 A14 1 -0.00123 -0.01139 0.00985 0.00465 0.00000 A15 A16 A17 A18 A19 1 -0.00465 -0.00465 0.00000 0.00465 -0.01139 A20 A21 A22 A23 A24 1 0.00985 -0.00123 -0.00985 0.01139 0.00123 A25 A26 A27 A28 A29 1 0.00916 0.01055 -0.01420 -0.00916 0.01420 A30 D1 D2 D3 D4 1 -0.01055 0.21562 0.21885 0.21117 0.21240 D5 D6 D7 D8 D9 1 0.21562 0.20794 0.20794 0.21117 0.20349 D10 D11 D12 D13 D14 1 -0.08789 -0.08884 -0.08188 -0.08283 -0.09603 D15 D16 D17 D18 D19 1 -0.09698 -0.09603 -0.09698 -0.08188 -0.08283 D20 D21 D22 D23 D24 1 -0.08789 -0.08884 -0.08884 -0.08283 -0.08789 D25 D26 D27 D28 D29 1 -0.08188 -0.08283 -0.08884 -0.08188 -0.08789 D30 D31 D32 D33 D34 1 -0.09698 -0.09603 -0.09698 -0.09603 0.20349 D35 D36 D37 D38 D39 1 0.21117 0.20794 0.20794 0.21562 0.21240 D40 D41 D42 1 0.21117 0.21885 0.21562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00599 2 R2 -0.00416 0.00000 0.00000 0.01424 3 R3 0.57955 0.00000 0.00006 0.01594 4 R4 -0.06456 -0.00307 -0.00013 0.02025 5 R5 -0.00416 0.00000 0.00000 0.02061 6 R6 -0.00346 0.00000 0.00000 0.04130 7 R7 -0.06456 0.00307 0.00005 0.04136 8 R8 0.00000 0.00000 0.00000 0.04138 9 R9 0.06456 -0.00307 0.00000 0.05316 10 R10 0.00000 0.00000 0.00000 0.05533 11 R11 0.06456 0.00307 0.00000 0.06292 12 R12 0.00416 0.00000 0.00000 0.06465 13 R13 0.00346 0.00000 0.00000 0.06649 14 R14 0.00346 0.00000 0.00000 0.06898 15 R15 0.00416 0.00000 -0.00005 0.07166 16 R16 -0.57955 0.00000 0.00000 0.07875 17 A1 0.01830 0.00123 0.00000 0.07972 18 A2 -0.00869 0.01420 0.00000 0.08190 19 A3 0.02045 -0.00985 0.00000 0.08285 20 A4 -0.04620 -0.01055 0.00000 0.08701 21 A5 0.04610 0.01139 0.00006 0.09236 22 A6 -0.10824 -0.00916 0.00000 0.09843 23 A7 -0.04620 0.01055 -0.00015 0.09909 24 A8 -0.00869 -0.01420 0.00000 0.14955 25 A9 -0.10824 0.00916 0.00000 0.14978 26 A10 0.01830 -0.00123 0.00000 0.15916 27 A11 0.04610 -0.01139 0.00000 0.19271 28 A12 0.02045 0.00985 -0.00038 0.21638 29 A13 0.00985 0.00465 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00985 -0.00465 0.00000 0.36030 32 A16 0.00985 -0.00465 0.00005 0.36061 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00985 0.00465 0.00000 0.36063 35 A19 -0.04610 -0.01139 0.00000 0.36063 36 A20 -0.02045 0.00985 -0.00003 0.36095 37 A21 -0.01830 -0.00123 0.00000 0.36367 38 A22 -0.02045 -0.00985 0.00009 0.37084 39 A23 -0.04610 0.01139 0.00000 0.39378 40 A24 -0.01830 0.00123 0.00000 0.41521 41 A25 0.10824 0.00916 0.00000 0.43177 42 A26 0.04620 0.01055 0.00063 0.47177 43 A27 0.00869 -0.01420 0.000001000.00000 44 A28 0.10824 -0.00916 0.000001000.00000 45 A29 0.00869 0.01420 0.000001000.00000 46 A30 0.04620 -0.01055 0.000001000.00000 47 D1 0.01120 0.21562 0.000001000.00000 48 D2 0.00000 0.21885 0.000001000.00000 49 D3 -0.00067 0.21117 0.000001000.00000 50 D4 0.00000 0.21240 0.000001000.00000 51 D5 -0.01120 0.21562 0.000001000.00000 52 D6 -0.01187 0.20794 0.000001000.00000 53 D7 0.01187 0.20794 0.000001000.00000 54 D8 0.00067 0.21117 0.000001000.00000 55 D9 0.00000 0.20349 0.000001000.00000 56 D10 -0.01569 -0.08789 0.000001000.00000 57 D11 -0.01368 -0.08884 0.000001000.00000 58 D12 0.16413 -0.08188 0.000001000.00000 59 D13 0.16613 -0.08283 0.000001000.00000 60 D14 0.05251 -0.09603 0.000001000.00000 61 D15 0.05452 -0.09698 0.000001000.00000 62 D16 -0.05251 -0.09603 0.000001000.00000 63 D17 -0.05452 -0.09698 0.000001000.00000 64 D18 -0.16413 -0.08188 0.000001000.00000 65 D19 -0.16613 -0.08283 0.000001000.00000 66 D20 0.01569 -0.08789 0.000001000.00000 67 D21 0.01368 -0.08884 0.000001000.00000 68 D22 0.01368 -0.08884 0.000001000.00000 69 D23 -0.16613 -0.08283 0.000001000.00000 70 D24 0.01569 -0.08789 0.000001000.00000 71 D25 -0.16413 -0.08188 0.000001000.00000 72 D26 0.16613 -0.08283 0.000001000.00000 73 D27 -0.01368 -0.08884 0.000001000.00000 74 D28 0.16413 -0.08188 0.000001000.00000 75 D29 -0.01569 -0.08789 0.000001000.00000 76 D30 -0.05452 -0.09698 0.000001000.00000 77 D31 -0.05251 -0.09603 0.000001000.00000 78 D32 0.05452 -0.09698 0.000001000.00000 79 D33 0.05251 -0.09603 0.000001000.00000 80 D34 0.00000 0.20349 0.000001000.00000 81 D35 0.00067 0.21117 0.000001000.00000 82 D36 0.01187 0.20794 0.000001000.00000 83 D37 -0.01187 0.20794 0.000001000.00000 84 D38 -0.01120 0.21562 0.000001000.00000 85 D39 0.00000 0.21240 0.000001000.00000 86 D40 -0.00067 0.21117 0.000001000.00000 87 D41 0.00000 0.21885 0.000001000.00000 88 D42 0.01120 0.21562 0.000001000.00000 RFO step: Lambda0=5.993224984D-03 Lambda=-2.99053970D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209201 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00003 0.00000 0.00001 0.00001 2.03002 R2 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R3 4.04401 -0.00006 0.00000 0.00006 0.00069 4.04469 R4 2.60995 0.00032 0.00000 0.00053 -0.00009 2.60986 R5 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R6 2.03001 0.00003 0.00000 0.00001 0.00001 2.03002 R7 2.60995 0.00032 0.00000 0.00045 -0.00009 2.60986 R8 2.03404 0.00005 0.00000 0.00001 0.00001 2.03404 R9 2.60995 0.00032 0.00000 0.00053 -0.00009 2.60986 R10 2.03404 0.00005 0.00000 0.00001 0.00001 2.03404 R11 2.60995 0.00032 0.00000 0.00045 -0.00009 2.60986 R12 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R13 2.03001 0.00003 0.00000 0.00001 0.00001 2.03002 R14 2.03001 0.00003 0.00000 0.00001 0.00001 2.03002 R15 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R16 4.04401 -0.00006 0.00000 0.00006 0.00069 4.04469 A1 2.00159 0.00000 0.00000 0.00006 0.00006 2.00164 A2 1.59588 -0.00006 0.00000 -0.00107 0.00014 1.59603 A3 2.07448 0.00002 0.00000 0.00000 0.00011 2.07459 A4 1.76363 0.00000 0.00000 0.00062 -0.00026 1.76337 A5 2.08787 -0.00001 0.00000 0.00014 0.00000 2.08787 A6 1.80452 0.00004 0.00000 0.00002 -0.00018 1.80434 A7 1.76363 0.00000 0.00000 0.00033 -0.00026 1.76337 A8 1.59588 -0.00006 0.00000 -0.00067 0.00014 1.59603 A9 1.80452 0.00004 0.00000 -0.00024 -0.00018 1.80434 A10 2.00159 0.00000 0.00000 0.00009 0.00006 2.00164 A11 2.08787 -0.00001 0.00000 0.00045 0.00000 2.08787 A12 2.07448 0.00002 0.00000 -0.00028 0.00011 2.07459 A13 2.04922 0.00010 0.00000 0.00065 -0.00025 2.04897 A14 2.12506 -0.00020 0.00000 -0.00137 0.00045 2.12551 A15 2.04922 0.00010 0.00000 0.00078 -0.00025 2.04897 A16 2.04922 0.00010 0.00000 0.00078 -0.00025 2.04897 A17 2.12506 -0.00020 0.00000 -0.00137 0.00045 2.12551 A18 2.04922 0.00010 0.00000 0.00065 -0.00025 2.04897 A19 2.08787 -0.00001 0.00000 0.00045 0.00000 2.08787 A20 2.07448 0.00002 0.00000 -0.00028 0.00011 2.07459 A21 2.00159 0.00000 0.00000 0.00009 0.00006 2.00164 A22 2.07448 0.00002 0.00000 0.00000 0.00011 2.07459 A23 2.08787 -0.00001 0.00000 0.00014 0.00000 2.08787 A24 2.00159 0.00000 0.00000 0.00006 0.00006 2.00164 A25 1.80452 0.00004 0.00000 -0.00024 -0.00018 1.80434 A26 1.76363 0.00000 0.00000 0.00033 -0.00026 1.76337 A27 1.59588 -0.00006 0.00000 -0.00067 0.00014 1.59603 A28 1.80452 0.00004 0.00000 0.00002 -0.00018 1.80434 A29 1.59588 -0.00006 0.00000 -0.00107 0.00014 1.59603 A30 1.76363 0.00000 0.00000 0.00062 -0.00026 1.76337 D1 2.01585 -0.00001 0.00000 -0.00307 0.00006 2.01591 D2 0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 D3 -2.09703 -0.00001 0.00000 -0.00253 -0.00012 -2.09715 D4 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 D5 -2.01585 0.00001 0.00000 -0.00294 -0.00006 -2.01591 D6 2.17031 0.00000 0.00000 -0.00242 -0.00018 2.17013 D7 -2.17031 0.00000 0.00000 -0.00338 0.00018 -2.17013 D8 2.09703 0.00001 0.00000 -0.00336 0.00012 2.09715 D9 0.00000 0.00000 0.00000 -0.00284 0.00000 0.00000 D10 -2.91251 -0.00004 0.00000 -0.00054 -0.00028 -2.91280 D11 0.60291 -0.00007 0.00000 -0.00090 -0.00004 0.60287 D12 -0.30269 -0.00002 0.00000 -0.00013 0.00007 -0.30262 D13 -3.07046 -0.00005 0.00000 -0.00049 0.00032 -3.07013 D14 1.63854 0.00000 0.00000 0.00072 -0.00038 1.63815 D15 -1.12923 -0.00003 0.00000 0.00036 -0.00013 -1.12936 D16 -1.63854 0.00000 0.00000 0.00195 0.00038 -1.63815 D17 1.12923 0.00003 0.00000 0.00234 0.00013 1.12936 D18 0.30269 0.00002 0.00000 0.00242 -0.00007 0.30262 D19 3.07046 0.00005 0.00000 0.00280 -0.00032 3.07013 D20 2.91251 0.00004 0.00000 0.00299 0.00028 2.91280 D21 -0.60291 0.00007 0.00000 0.00338 0.00004 -0.60287 D22 0.60291 -0.00007 0.00000 -0.00090 -0.00004 0.60287 D23 -3.07046 -0.00005 0.00000 -0.00049 0.00032 -3.07013 D24 -2.91251 -0.00004 0.00000 -0.00054 -0.00028 -2.91280 D25 -0.30269 -0.00002 0.00000 -0.00013 0.00007 -0.30262 D26 3.07046 0.00005 0.00000 0.00280 -0.00032 3.07013 D27 -0.60291 0.00007 0.00000 0.00338 0.00004 -0.60287 D28 0.30269 0.00002 0.00000 0.00242 -0.00007 0.30262 D29 2.91251 0.00004 0.00000 0.00299 0.00028 2.91280 D30 -1.12923 -0.00003 0.00000 0.00036 -0.00013 -1.12936 D31 1.63854 0.00000 0.00000 0.00072 -0.00038 1.63815 D32 1.12923 0.00003 0.00000 0.00234 0.00013 1.12936 D33 -1.63854 0.00000 0.00000 0.00195 0.00038 -1.63815 D34 0.00000 0.00000 0.00000 -0.00284 0.00000 0.00000 D35 -2.09703 -0.00001 0.00000 -0.00253 -0.00012 -2.09715 D36 2.17031 0.00000 0.00000 -0.00242 -0.00018 2.17013 D37 -2.17031 0.00000 0.00000 -0.00338 0.00018 -2.17013 D38 2.01585 -0.00001 0.00000 -0.00307 0.00006 2.01591 D39 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 D40 2.09703 0.00001 0.00000 -0.00336 0.00012 2.09715 D41 0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 D42 -2.01585 0.00001 0.00000 -0.00294 -0.00006 -2.01591 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003071 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy= 6.556449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155445 -0.264277 0.026868 2 1 0 -0.026882 0.073370 1.030235 3 1 0 1.146148 -0.069274 -0.338924 4 6 0 -0.916402 1.400542 -0.785944 5 1 0 -0.131553 1.915282 -1.307841 6 1 0 -1.125870 1.780344 0.196841 7 6 0 -1.936306 0.805207 -1.502013 8 1 0 -1.768191 0.629342 -2.550524 9 6 0 -0.544349 -1.356815 -0.446451 10 1 0 -0.198760 -1.808336 -1.360380 11 6 0 -1.850193 -1.602933 -0.070181 12 1 0 -2.383371 -2.425039 -0.509711 13 1 0 -2.159034 -1.349728 0.927064 14 6 0 -2.922040 0.061885 -0.882993 15 1 0 -3.258022 0.357247 0.093670 16 1 0 -3.661071 -0.440483 -1.478628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.073928 1.808575 0.000000 4 C 2.140360 2.418912 2.571827 0.000000 5 H 2.571827 2.978288 2.551427 1.073928 0.000000 6 H 2.418912 2.194557 2.978288 1.074241 1.808575 7 C 2.802980 3.254806 3.408668 1.381081 2.127699 8 H 3.337946 4.020336 3.724595 2.105715 2.424146 9 C 1.381081 2.119859 2.127699 2.802980 3.408668 10 H 2.105715 3.047195 2.424146 3.337946 3.724595 11 C 2.413298 2.710235 3.376743 3.225701 4.106503 12 H 3.376743 3.763844 4.246916 4.106503 4.954400 13 H 2.710235 2.565526 3.763844 3.470232 4.445871 14 C 3.225701 3.470232 4.106503 2.413298 3.376743 15 H 3.470232 3.376093 4.445871 2.710235 3.763844 16 H 4.106503 4.445871 4.954400 3.376743 4.246916 6 7 8 9 10 6 H 0.000000 7 C 2.119859 0.000000 8 H 3.047195 1.076368 0.000000 9 C 3.254806 2.779586 3.141614 0.000000 10 H 4.020336 3.141614 3.133981 1.076368 0.000000 11 C 3.470232 2.802980 3.337946 1.381081 2.105715 12 H 4.445871 3.408668 3.724595 2.127699 2.424146 13 H 3.376093 3.254806 4.020336 2.119859 3.047195 14 C 2.710235 1.381081 2.105715 2.802980 3.337946 15 H 2.565526 2.119859 3.047195 3.254806 4.020336 16 H 3.763844 2.127699 2.424146 3.408668 3.724595 11 12 13 14 15 11 C 0.000000 12 H 1.073928 0.000000 13 H 1.074241 1.808575 0.000000 14 C 2.140360 2.571827 2.418912 0.000000 15 H 2.418912 2.978288 2.194557 1.074241 0.000000 16 H 2.571827 2.551427 2.978288 1.073928 1.808575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206649 1.070180 0.178098 2 1 0 -1.282763 1.097279 1.249296 3 1 0 -2.123458 1.275714 -0.342036 4 6 0 -1.206649 -1.070180 0.178098 5 1 0 -2.123458 -1.275714 -0.342036 6 1 0 -1.282763 -1.097279 1.249296 7 6 0 0.000000 -1.389793 -0.412859 8 1 0 0.000000 -1.566990 -1.474541 9 6 0 0.000000 1.389793 -0.412859 10 1 0 0.000000 1.566990 -1.474541 11 6 0 1.206649 1.070180 0.178098 12 1 0 2.123458 1.275714 -0.342036 13 1 0 1.282763 1.097279 1.249296 14 6 0 1.206649 -1.070180 0.178098 15 1 0 1.282763 -1.097279 1.249296 16 1 0 2.123458 -1.275714 -0.342036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344685 3.7589206 2.3794520 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8341052882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602800409 A.U. after 7 cycles Convg = 0.6539D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063184 0.000247011 0.000244031 2 1 -0.000052504 0.000096629 -0.000008999 3 1 0.000018530 -0.000028500 0.000035157 4 6 0.000131107 0.000141511 0.000295539 5 1 -0.000026338 0.000041190 0.000001132 6 1 0.000052530 -0.000066512 0.000070651 7 6 0.000094789 -0.000098000 -0.000607164 8 1 0.000020930 -0.000027813 -0.000048905 9 6 0.000201834 -0.000264265 -0.000525989 10 1 0.000007366 -0.000006745 -0.000059191 11 6 -0.000268153 0.000025862 0.000227998 12 1 0.000016859 -0.000029615 0.000035076 13 1 -0.000068466 0.000085975 -0.000009771 14 6 -0.000200229 -0.000079638 0.000279506 15 1 0.000036568 -0.000077166 0.000069879 16 1 -0.000028009 0.000040075 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607164 RMS 0.000166969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000337902 RMS 0.000095635 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00599 0.01424 0.01516 0.01754 0.02061 Eigenvalues --- 0.03738 0.04129 0.04139 0.05316 0.05532 Eigenvalues --- 0.06292 0.06464 0.06648 0.06899 0.07329 Eigenvalues --- 0.07745 0.07876 0.08190 0.08284 0.08700 Eigenvalues --- 0.09314 0.09841 0.10032 0.14954 0.14977 Eigenvalues --- 0.15913 0.19272 0.21357 0.36030 0.36030 Eigenvalues --- 0.36030 0.36051 0.36063 0.36063 0.36063 Eigenvalues --- 0.36099 0.36367 0.37133 0.39378 0.41522 Eigenvalues --- 0.43178 0.473191000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00307 0.00000 -0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00307 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00123 0.01420 -0.00985 -0.01056 A5 A6 A7 A8 A9 1 0.01140 -0.00916 0.01056 -0.01420 0.00916 A10 A11 A12 A13 A14 1 -0.00123 -0.01140 0.00985 0.00465 0.00000 A15 A16 A17 A18 A19 1 -0.00465 -0.00465 0.00000 0.00465 -0.01140 A20 A21 A22 A23 A24 1 0.00985 -0.00123 -0.00985 0.01140 0.00123 A25 A26 A27 A28 A29 1 0.00916 0.01056 -0.01420 -0.00916 0.01420 A30 D1 D2 D3 D4 1 -0.01056 0.21563 0.21885 0.21116 0.21241 D5 D6 D7 D8 D9 1 0.21563 0.20795 0.20795 0.21116 0.20348 D10 D11 D12 D13 D14 1 -0.08789 -0.08883 -0.08188 -0.08283 -0.09603 D15 D16 D17 D18 D19 1 -0.09698 -0.09603 -0.09698 -0.08188 -0.08282 D20 D21 D22 D23 D24 1 -0.08789 -0.08883 -0.08883 -0.08283 -0.08789 D25 D26 D27 D28 D29 1 -0.08188 -0.08282 -0.08883 -0.08188 -0.08789 D30 D31 D32 D33 D34 1 -0.09698 -0.09603 -0.09698 -0.09603 0.20348 D35 D36 D37 D38 D39 1 0.21116 0.20795 0.20795 0.21563 0.21241 D40 D41 D42 1 0.21116 0.21885 0.21563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00599 2 R2 -0.00416 0.00000 0.00000 0.01424 3 R3 0.57955 0.00000 0.00006 0.01516 4 R4 -0.06456 -0.00307 -0.00003 0.01754 5 R5 -0.00416 0.00000 0.00000 0.02061 6 R6 -0.00346 0.00000 -0.00019 0.03738 7 R7 -0.06456 0.00307 0.00000 0.04129 8 R8 0.00000 0.00000 0.00000 0.04139 9 R9 0.06456 -0.00307 0.00000 0.05316 10 R10 0.00000 0.00000 0.00000 0.05532 11 R11 0.06456 0.00307 0.00000 0.06292 12 R12 0.00416 0.00000 0.00000 0.06464 13 R13 0.00346 0.00000 0.00000 0.06648 14 R14 0.00346 0.00000 0.00000 0.06899 15 R15 0.00416 0.00000 -0.00009 0.07329 16 R16 -0.57955 0.00000 0.00003 0.07745 17 A1 0.01828 0.00123 0.00000 0.07876 18 A2 -0.00867 0.01420 0.00000 0.08190 19 A3 0.02044 -0.00985 0.00000 0.08284 20 A4 -0.04622 -0.01056 0.00000 0.08700 21 A5 0.04606 0.01140 0.00004 0.09314 22 A6 -0.10825 -0.00916 0.00000 0.09841 23 A7 -0.04622 0.01056 -0.00023 0.10032 24 A8 -0.00867 -0.01420 0.00000 0.14954 25 A9 -0.10825 0.00916 0.00000 0.14977 26 A10 0.01828 -0.00123 0.00000 0.15913 27 A11 0.04606 -0.01140 0.00000 0.19272 28 A12 0.02044 0.00985 -0.00054 0.21357 29 A13 0.00984 0.00465 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00984 -0.00465 0.00000 0.36030 32 A16 0.00984 -0.00465 0.00005 0.36051 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00984 0.00465 0.00000 0.36063 35 A19 -0.04606 -0.01140 0.00000 0.36063 36 A20 -0.02044 0.00985 -0.00003 0.36099 37 A21 -0.01828 -0.00123 0.00000 0.36367 38 A22 -0.02044 -0.00985 0.00014 0.37133 39 A23 -0.04606 0.01140 0.00000 0.39378 40 A24 -0.01828 0.00123 0.00000 0.41522 41 A25 0.10825 0.00916 0.00000 0.43178 42 A26 0.04622 0.01056 0.00062 0.47319 43 A27 0.00867 -0.01420 0.000001000.00000 44 A28 0.10825 -0.00916 0.000001000.00000 45 A29 0.00867 0.01420 0.000001000.00000 46 A30 0.04622 -0.01056 0.000001000.00000 47 D1 0.01119 0.21563 0.000001000.00000 48 D2 0.00000 0.21885 0.000001000.00000 49 D3 -0.00066 0.21116 0.000001000.00000 50 D4 0.00000 0.21241 0.000001000.00000 51 D5 -0.01119 0.21563 0.000001000.00000 52 D6 -0.01185 0.20795 0.000001000.00000 53 D7 0.01185 0.20795 0.000001000.00000 54 D8 0.00066 0.21116 0.000001000.00000 55 D9 0.00000 0.20348 0.000001000.00000 56 D10 -0.01570 -0.08789 0.000001000.00000 57 D11 -0.01370 -0.08883 0.000001000.00000 58 D12 0.16413 -0.08188 0.000001000.00000 59 D13 0.16613 -0.08283 0.000001000.00000 60 D14 0.05249 -0.09603 0.000001000.00000 61 D15 0.05449 -0.09698 0.000001000.00000 62 D16 -0.05249 -0.09603 0.000001000.00000 63 D17 -0.05449 -0.09698 0.000001000.00000 64 D18 -0.16413 -0.08188 0.000001000.00000 65 D19 -0.16613 -0.08282 0.000001000.00000 66 D20 0.01570 -0.08789 0.000001000.00000 67 D21 0.01370 -0.08883 0.000001000.00000 68 D22 0.01370 -0.08883 0.000001000.00000 69 D23 -0.16613 -0.08283 0.000001000.00000 70 D24 0.01570 -0.08789 0.000001000.00000 71 D25 -0.16413 -0.08188 0.000001000.00000 72 D26 0.16613 -0.08282 0.000001000.00000 73 D27 -0.01370 -0.08883 0.000001000.00000 74 D28 0.16413 -0.08188 0.000001000.00000 75 D29 -0.01570 -0.08789 0.000001000.00000 76 D30 -0.05449 -0.09698 0.000001000.00000 77 D31 -0.05249 -0.09603 0.000001000.00000 78 D32 0.05449 -0.09698 0.000001000.00000 79 D33 0.05249 -0.09603 0.000001000.00000 80 D34 0.00000 0.20348 0.000001000.00000 81 D35 0.00066 0.21116 0.000001000.00000 82 D36 0.01185 0.20795 0.000001000.00000 83 D37 -0.01185 0.20795 0.000001000.00000 84 D38 -0.01119 0.21563 0.000001000.00000 85 D39 0.00000 0.21241 0.000001000.00000 86 D40 -0.00066 0.21116 0.000001000.00000 87 D41 0.00000 0.21885 0.000001000.00000 88 D42 0.01119 0.21563 0.000001000.00000 RFO step: Lambda0=5.993168919D-03 Lambda=-4.13544972D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118382 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00003 0.00000 0.00000 0.00000 2.03002 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 4.04469 -0.00008 0.00000 -0.00066 -0.00063 4.04406 R4 2.60986 0.00034 0.00000 0.00069 0.00066 2.61052 R5 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R6 2.03002 0.00003 0.00000 0.00000 0.00000 2.03002 R7 2.60986 0.00034 0.00000 0.00069 0.00066 2.61052 R8 2.03404 0.00006 0.00000 0.00000 0.00000 2.03404 R9 2.60986 0.00034 0.00000 0.00069 0.00066 2.61052 R10 2.03404 0.00006 0.00000 0.00000 0.00000 2.03404 R11 2.60986 0.00034 0.00000 0.00069 0.00066 2.61052 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.03002 0.00003 0.00000 0.00000 0.00000 2.03002 R14 2.03002 0.00003 0.00000 0.00000 0.00000 2.03002 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04469 -0.00008 0.00000 -0.00066 -0.00063 4.04406 A1 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A2 1.59603 -0.00008 0.00000 -0.00088 -0.00081 1.59521 A3 2.07459 0.00003 0.00000 -0.00019 -0.00019 2.07440 A4 1.76337 0.00000 0.00000 0.00069 0.00064 1.76401 A5 2.08787 -0.00002 0.00000 0.00021 0.00021 2.08808 A6 1.80434 0.00006 0.00000 0.00008 0.00007 1.80441 A7 1.76337 0.00000 0.00000 0.00067 0.00064 1.76401 A8 1.59603 -0.00008 0.00000 -0.00086 -0.00081 1.59521 A9 1.80434 0.00006 0.00000 0.00007 0.00007 1.80441 A10 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A11 2.08787 -0.00002 0.00000 0.00023 0.00021 2.08808 A12 2.07459 0.00003 0.00000 -0.00021 -0.00019 2.07440 A13 2.04897 0.00014 0.00000 0.00094 0.00089 2.04986 A14 2.12551 -0.00028 0.00000 -0.00173 -0.00163 2.12388 A15 2.04897 0.00014 0.00000 0.00095 0.00089 2.04986 A16 2.04897 0.00014 0.00000 0.00095 0.00089 2.04986 A17 2.12551 -0.00028 0.00000 -0.00173 -0.00163 2.12388 A18 2.04897 0.00014 0.00000 0.00094 0.00089 2.04986 A19 2.08787 -0.00002 0.00000 0.00023 0.00021 2.08808 A20 2.07459 0.00003 0.00000 -0.00021 -0.00019 2.07440 A21 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A22 2.07459 0.00003 0.00000 -0.00019 -0.00019 2.07440 A23 2.08787 -0.00002 0.00000 0.00021 0.00021 2.08808 A24 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A25 1.80434 0.00006 0.00000 0.00007 0.00007 1.80441 A26 1.76337 0.00000 0.00000 0.00067 0.00064 1.76401 A27 1.59603 -0.00008 0.00000 -0.00086 -0.00081 1.59521 A28 1.80434 0.00006 0.00000 0.00008 0.00007 1.80441 A29 1.59603 -0.00008 0.00000 -0.00088 -0.00081 1.59521 A30 1.76337 0.00000 0.00000 0.00069 0.00064 1.76401 D1 2.01591 -0.00002 0.00000 -0.00028 -0.00011 2.01580 D2 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D3 -2.09715 -0.00001 0.00000 0.00029 0.00042 -2.09673 D4 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D5 -2.01591 0.00002 0.00000 -0.00005 0.00011 -2.01580 D6 2.17013 0.00000 0.00000 0.00041 0.00053 2.17065 D7 -2.17013 0.00000 0.00000 -0.00072 -0.00053 -2.17065 D8 2.09715 0.00001 0.00000 -0.00061 -0.00042 2.09673 D9 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D10 -2.91280 -0.00004 0.00000 -0.00106 -0.00105 -2.91385 D11 0.60287 -0.00008 0.00000 -0.00178 -0.00174 0.60113 D12 -0.30262 -0.00002 0.00000 -0.00102 -0.00101 -0.30363 D13 -3.07013 -0.00006 0.00000 -0.00174 -0.00170 -3.07183 D14 1.63815 0.00001 0.00000 -0.00001 -0.00007 1.63809 D15 -1.12936 -0.00003 0.00000 -0.00072 -0.00075 -1.13012 D16 -1.63815 -0.00001 0.00000 0.00015 0.00007 -1.63809 D17 1.12936 0.00003 0.00000 0.00087 0.00075 1.13012 D18 0.30262 0.00002 0.00000 0.00115 0.00101 0.30363 D19 3.07013 0.00006 0.00000 0.00187 0.00170 3.07183 D20 2.91280 0.00004 0.00000 0.00120 0.00105 2.91385 D21 -0.60287 0.00008 0.00000 0.00192 0.00174 -0.60113 D22 0.60287 -0.00008 0.00000 -0.00178 -0.00174 0.60113 D23 -3.07013 -0.00006 0.00000 -0.00174 -0.00170 -3.07183 D24 -2.91280 -0.00004 0.00000 -0.00106 -0.00105 -2.91385 D25 -0.30262 -0.00002 0.00000 -0.00102 -0.00101 -0.30363 D26 3.07013 0.00006 0.00000 0.00187 0.00170 3.07183 D27 -0.60287 0.00008 0.00000 0.00192 0.00174 -0.60113 D28 0.30262 0.00002 0.00000 0.00115 0.00101 0.30363 D29 2.91280 0.00004 0.00000 0.00120 0.00105 2.91385 D30 -1.12936 -0.00003 0.00000 -0.00072 -0.00075 -1.13012 D31 1.63815 0.00001 0.00000 -0.00001 -0.00007 1.63809 D32 1.12936 0.00003 0.00000 0.00087 0.00075 1.13012 D33 -1.63815 -0.00001 0.00000 0.00015 0.00007 -1.63809 D34 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D35 -2.09715 -0.00001 0.00000 0.00029 0.00042 -2.09673 D36 2.17013 0.00000 0.00000 0.00041 0.00053 2.17065 D37 -2.17013 0.00000 0.00000 -0.00072 -0.00053 -2.17065 D38 2.01591 -0.00002 0.00000 -0.00028 -0.00011 2.01580 D39 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D40 2.09715 0.00001 0.00000 -0.00061 -0.00042 2.09673 D41 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D42 -2.01591 0.00002 0.00000 -0.00005 0.00011 -2.01580 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.003579 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-2.061207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155195 -0.264326 0.026659 2 1 0 -0.028763 0.073259 1.029750 3 1 0 1.146429 -0.069099 -0.337593 4 6 0 -0.916485 1.400233 -0.786027 5 1 0 -0.131783 1.916251 -1.306898 6 1 0 -1.126710 1.778616 0.197146 7 6 0 -1.935983 0.804814 -1.503276 8 1 0 -1.767945 0.629068 -2.551819 9 6 0 -0.544013 -1.357228 -0.447705 10 1 0 -0.198359 -1.808852 -1.361556 11 6 0 -1.850039 -1.602712 -0.070371 12 1 0 -2.383728 -2.425290 -0.508411 13 1 0 -2.158182 -1.348014 0.926711 14 6 0 -2.921719 0.061847 -0.883056 15 1 0 -3.256128 0.357343 0.094107 16 1 0 -3.661940 -0.439941 -1.477715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073935 1.808582 0.000000 4 C 2.140026 2.417841 2.572089 0.000000 5 H 2.572089 2.977777 2.552448 1.073935 0.000000 6 H 2.417841 2.192478 2.977777 1.074242 1.808582 7 C 2.802996 3.254056 3.409371 1.381430 2.128144 8 H 3.338438 4.020113 3.726098 2.106585 2.425633 9 C 1.381430 2.120058 2.128144 2.802996 3.409371 10 H 2.106585 3.047859 2.425633 3.338438 3.726098 11 C 2.412811 2.708540 3.376714 3.225116 4.106642 12 H 3.376714 3.762253 4.247685 4.106642 4.955585 13 H 2.708540 2.562237 3.762253 3.468162 4.444179 14 C 3.225116 3.468162 4.106642 2.412811 3.376714 15 H 3.468162 3.372242 4.444179 2.708540 3.762253 16 H 4.106642 4.444179 4.955585 3.376714 4.247685 6 7 8 9 10 6 H 0.000000 7 C 2.120058 0.000000 8 H 3.047859 1.076367 0.000000 9 C 3.254056 2.779611 3.141763 0.000000 10 H 4.020113 3.141763 3.134291 1.076367 0.000000 11 C 3.468162 2.802996 3.338438 1.381430 2.106585 12 H 4.444179 3.409371 3.726098 2.128144 2.425633 13 H 3.372242 3.254056 4.020113 2.120058 3.047859 14 C 2.708540 1.381430 2.106585 2.802996 3.338438 15 H 2.562237 2.120058 3.047859 3.254056 4.020113 16 H 3.762253 2.128144 2.425633 3.409371 3.726098 11 12 13 14 15 11 C 0.000000 12 H 1.073935 0.000000 13 H 1.074242 1.808582 0.000000 14 C 2.140026 2.572089 2.417841 0.000000 15 H 2.417841 2.977777 2.192478 1.074242 0.000000 16 H 2.572089 2.552448 2.977777 1.073935 1.808582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206406 1.070013 0.178337 2 1 0 -1.281118 1.096239 1.249657 3 1 0 -2.123843 1.276224 -0.340434 4 6 0 -1.206406 -1.070013 0.178337 5 1 0 -2.123843 -1.276224 -0.340434 6 1 0 -1.281118 -1.096239 1.249657 7 6 0 0.000000 -1.389806 -0.413834 8 1 0 0.000000 -1.567145 -1.475491 9 6 0 0.000000 1.389806 -0.413834 10 1 0 0.000000 1.567145 -1.475491 11 6 0 1.206406 1.070013 0.178337 12 1 0 2.123843 1.276224 -0.340434 13 1 0 1.281118 1.096239 1.249657 14 6 0 1.206406 -1.070013 0.178337 15 1 0 1.281118 -1.096239 1.249657 16 1 0 2.123843 -1.276224 -0.340434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348908 3.7586698 2.3801001 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8307196793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602802480 A.U. after 8 cycles Convg = 0.2778D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003665 0.000008897 0.000005916 2 1 -0.000007035 0.000009947 0.000001674 3 1 0.000000843 -0.000002386 0.000002504 4 6 0.000006508 0.000004482 0.000008071 5 1 -0.000002391 0.000002637 0.000000051 6 1 0.000003606 -0.000006581 0.000009743 7 6 0.000001152 0.000000116 -0.000025410 8 1 0.000004667 -0.000006777 -0.000002970 9 6 0.000010329 -0.000014138 -0.000018451 10 1 -0.000001824 0.000003305 -0.000007892 11 6 -0.000009996 -0.000000222 0.000005255 12 1 0.000001711 -0.000001807 0.000002546 13 1 -0.000006600 0.000010237 0.000001695 14 6 -0.000007154 -0.000004636 0.000007410 15 1 0.000004041 -0.000006290 0.000009764 16 1 -0.000001523 0.000003216 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025410 RMS 0.000007378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013549 RMS 0.000005065 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00599 0.01424 0.01468 0.01671 0.02061 Eigenvalues --- 0.03752 0.04130 0.04136 0.05313 0.05535 Eigenvalues --- 0.06294 0.06466 0.06648 0.06896 0.07254 Eigenvalues --- 0.07799 0.07873 0.08189 0.08286 0.08703 Eigenvalues --- 0.09145 0.09843 0.09929 0.14954 0.14977 Eigenvalues --- 0.15915 0.19264 0.21402 0.36030 0.36030 Eigenvalues --- 0.36030 0.36063 0.36063 0.36063 0.36063 Eigenvalues --- 0.36107 0.36367 0.37147 0.39380 0.41516 Eigenvalues --- 0.43177 0.489501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00307 0.00000 -0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00307 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00123 0.01420 -0.00986 -0.01055 A5 A6 A7 A8 A9 1 0.01140 -0.00918 0.01055 -0.01420 0.00918 A10 A11 A12 A13 A14 1 -0.00123 -0.01140 0.00986 0.00465 0.00000 A15 A16 A17 A18 A19 1 -0.00465 -0.00465 0.00000 0.00465 -0.01140 A20 A21 A22 A23 A24 1 0.00986 -0.00123 -0.00986 0.01140 0.00123 A25 A26 A27 A28 A29 1 0.00918 0.01055 -0.01420 -0.00918 0.01420 A30 D1 D2 D3 D4 1 -0.01055 0.21562 0.21886 0.21117 0.21238 D5 D6 D7 D8 D9 1 0.21562 0.20793 0.20793 0.21117 0.20348 D10 D11 D12 D13 D14 1 -0.08790 -0.08884 -0.08189 -0.08283 -0.09604 D15 D16 D17 D18 D19 1 -0.09699 -0.09604 -0.09699 -0.08189 -0.08283 D20 D21 D22 D23 D24 1 -0.08790 -0.08884 -0.08884 -0.08283 -0.08790 D25 D26 D27 D28 D29 1 -0.08189 -0.08283 -0.08884 -0.08189 -0.08790 D30 D31 D32 D33 D34 1 -0.09699 -0.09604 -0.09699 -0.09604 0.20348 D35 D36 D37 D38 D39 1 0.21117 0.20793 0.20793 0.21562 0.21238 D40 D41 D42 1 0.21117 0.21886 0.21562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00599 2 R2 -0.00416 0.00000 0.00000 0.01424 3 R3 0.57951 0.00000 0.00000 0.01468 4 R4 -0.06457 -0.00308 -0.00001 0.01671 5 R5 -0.00416 0.00000 0.00000 0.02061 6 R6 -0.00346 0.00000 -0.00001 0.03752 7 R7 -0.06457 0.00307 0.00000 0.04130 8 R8 0.00000 0.00000 0.00000 0.04136 9 R9 0.06457 -0.00308 0.00000 0.05313 10 R10 0.00000 0.00000 0.00000 0.05535 11 R11 0.06457 0.00307 0.00000 0.06294 12 R12 0.00416 0.00000 0.00000 0.06466 13 R13 0.00346 0.00000 0.00000 0.06648 14 R14 0.00346 0.00000 0.00000 0.06896 15 R15 0.00416 0.00000 -0.00001 0.07254 16 R16 -0.57951 0.00000 -0.00001 0.07799 17 A1 0.01827 0.00123 0.00000 0.07873 18 A2 -0.00877 0.01420 0.00000 0.08189 19 A3 0.02038 -0.00986 0.00000 0.08286 20 A4 -0.04614 -0.01055 0.00000 0.08703 21 A5 0.04611 0.01140 0.00000 0.09145 22 A6 -0.10821 -0.00918 0.00000 0.09843 23 A7 -0.04614 0.01055 -0.00002 0.09929 24 A8 -0.00877 -0.01420 0.00000 0.14954 25 A9 -0.10821 0.00918 0.00000 0.14977 26 A10 0.01827 -0.00123 0.00000 0.15915 27 A11 0.04611 -0.01140 0.00000 0.19264 28 A12 0.02038 0.00986 -0.00002 0.21402 29 A13 0.00987 0.00465 0.00000 0.36030 30 A14 0.00000 0.00000 0.00000 0.36030 31 A15 -0.00987 -0.00465 0.00000 0.36030 32 A16 0.00987 -0.00465 0.00001 0.36063 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00987 0.00465 0.00000 0.36063 35 A19 -0.04611 -0.01140 0.00000 0.36063 36 A20 -0.02038 0.00986 0.00000 0.36107 37 A21 -0.01827 -0.00123 0.00000 0.36367 38 A22 -0.02038 -0.00986 0.00001 0.37147 39 A23 -0.04611 0.01140 0.00000 0.39380 40 A24 -0.01827 0.00123 0.00000 0.41516 41 A25 0.10821 0.00918 0.00000 0.43177 42 A26 0.04614 0.01055 0.00002 0.48950 43 A27 0.00877 -0.01420 0.000001000.00000 44 A28 0.10821 -0.00918 0.000001000.00000 45 A29 0.00877 0.01420 0.000001000.00000 46 A30 0.04614 -0.01055 0.000001000.00000 47 D1 0.01119 0.21562 0.000001000.00000 48 D2 0.00000 0.21886 0.000001000.00000 49 D3 -0.00069 0.21117 0.000001000.00000 50 D4 0.00000 0.21238 0.000001000.00000 51 D5 -0.01119 0.21562 0.000001000.00000 52 D6 -0.01188 0.20793 0.000001000.00000 53 D7 0.01188 0.20793 0.000001000.00000 54 D8 0.00069 0.21117 0.000001000.00000 55 D9 0.00000 0.20348 0.000001000.00000 56 D10 -0.01566 -0.08790 0.000001000.00000 57 D11 -0.01366 -0.08884 0.000001000.00000 58 D12 0.16415 -0.08189 0.000001000.00000 59 D13 0.16616 -0.08283 0.000001000.00000 60 D14 0.05259 -0.09604 0.000001000.00000 61 D15 0.05460 -0.09699 0.000001000.00000 62 D16 -0.05259 -0.09604 0.000001000.00000 63 D17 -0.05460 -0.09699 0.000001000.00000 64 D18 -0.16415 -0.08189 0.000001000.00000 65 D19 -0.16616 -0.08283 0.000001000.00000 66 D20 0.01566 -0.08790 0.000001000.00000 67 D21 0.01366 -0.08884 0.000001000.00000 68 D22 0.01366 -0.08884 0.000001000.00000 69 D23 -0.16616 -0.08283 0.000001000.00000 70 D24 0.01566 -0.08790 0.000001000.00000 71 D25 -0.16415 -0.08189 0.000001000.00000 72 D26 0.16616 -0.08283 0.000001000.00000 73 D27 -0.01366 -0.08884 0.000001000.00000 74 D28 0.16415 -0.08189 0.000001000.00000 75 D29 -0.01566 -0.08790 0.000001000.00000 76 D30 -0.05460 -0.09699 0.000001000.00000 77 D31 -0.05259 -0.09604 0.000001000.00000 78 D32 0.05460 -0.09699 0.000001000.00000 79 D33 0.05259 -0.09604 0.000001000.00000 80 D34 0.00000 0.20348 0.000001000.00000 81 D35 0.00069 0.21117 0.000001000.00000 82 D36 0.01188 0.20793 0.000001000.00000 83 D37 -0.01188 0.20793 0.000001000.00000 84 D38 -0.01119 0.21562 0.000001000.00000 85 D39 0.00000 0.21238 0.000001000.00000 86 D40 -0.00069 0.21117 0.000001000.00000 87 D41 0.00000 0.21886 0.000001000.00000 88 D42 0.01119 0.21562 0.000001000.00000 RFO step: Lambda0=5.994240452D-03 Lambda=-2.02228054D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014956 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00001 0.00000 0.00001 0.00001 2.03004 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04406 -0.00001 0.00000 -0.00007 -0.00002 4.04404 R4 2.61052 0.00001 0.00000 0.00002 -0.00002 2.61051 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03002 0.00001 0.00000 0.00001 0.00001 2.03004 R7 2.61052 0.00001 0.00000 0.00002 -0.00002 2.61051 R8 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R9 2.61052 0.00001 0.00000 0.00002 -0.00002 2.61051 R10 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R11 2.61052 0.00001 0.00000 0.00002 -0.00002 2.61051 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.03002 0.00001 0.00000 0.00001 0.00001 2.03004 R14 2.03002 0.00001 0.00000 0.00001 0.00001 2.03004 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04406 -0.00001 0.00000 -0.00007 -0.00002 4.04404 A1 2.00164 0.00000 0.00000 0.00001 0.00001 2.00166 A2 1.59521 -0.00001 0.00000 -0.00011 -0.00002 1.59519 A3 2.07440 0.00000 0.00000 0.00000 0.00001 2.07441 A4 1.76401 0.00000 0.00000 0.00006 0.00000 1.76401 A5 2.08808 0.00000 0.00000 0.00001 0.00000 2.08808 A6 1.80441 0.00000 0.00000 0.00001 0.00000 1.80441 A7 1.76401 0.00000 0.00000 0.00004 0.00000 1.76401 A8 1.59521 -0.00001 0.00000 -0.00008 -0.00002 1.59519 A9 1.80441 0.00000 0.00000 -0.00001 0.00000 1.80441 A10 2.00164 0.00000 0.00000 0.00001 0.00001 2.00166 A11 2.08808 0.00000 0.00000 0.00003 0.00000 2.08808 A12 2.07440 0.00000 0.00000 -0.00002 0.00001 2.07441 A13 2.04986 0.00001 0.00000 0.00003 -0.00003 2.04983 A14 2.12388 -0.00001 0.00000 -0.00009 0.00003 2.12391 A15 2.04986 0.00001 0.00000 0.00004 -0.00003 2.04983 A16 2.04986 0.00001 0.00000 0.00004 -0.00003 2.04983 A17 2.12388 -0.00001 0.00000 -0.00009 0.00003 2.12391 A18 2.04986 0.00001 0.00000 0.00003 -0.00003 2.04983 A19 2.08808 0.00000 0.00000 0.00003 0.00000 2.08808 A20 2.07440 0.00000 0.00000 -0.00002 0.00001 2.07441 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00166 A22 2.07440 0.00000 0.00000 0.00000 0.00001 2.07441 A23 2.08808 0.00000 0.00000 0.00001 0.00000 2.08808 A24 2.00164 0.00000 0.00000 0.00001 0.00001 2.00166 A25 1.80441 0.00000 0.00000 -0.00001 0.00000 1.80441 A26 1.76401 0.00000 0.00000 0.00004 0.00000 1.76401 A27 1.59521 -0.00001 0.00000 -0.00008 -0.00002 1.59519 A28 1.80441 0.00000 0.00000 0.00001 0.00000 1.80441 A29 1.59521 -0.00001 0.00000 -0.00011 -0.00002 1.59519 A30 1.76401 0.00000 0.00000 0.00006 0.00000 1.76401 D1 2.01580 0.00000 0.00000 -0.00021 0.00001 2.01581 D2 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D3 -2.09673 0.00000 0.00000 -0.00016 0.00000 -2.09673 D4 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D5 -2.01580 0.00000 0.00000 -0.00020 -0.00001 -2.01581 D6 2.17065 0.00000 0.00000 -0.00016 -0.00001 2.17065 D7 -2.17065 0.00000 0.00000 -0.00024 0.00001 -2.17065 D8 2.09673 0.00000 0.00000 -0.00024 0.00000 2.09673 D9 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D10 -2.91385 -0.00001 0.00000 -0.00011 -0.00009 -2.91394 D11 0.60113 -0.00001 0.00000 -0.00007 -0.00001 0.60112 D12 -0.30363 0.00000 0.00000 -0.00007 -0.00006 -0.30369 D13 -3.07183 0.00000 0.00000 -0.00003 0.00002 -3.07181 D14 1.63809 0.00000 0.00000 0.00001 -0.00007 1.63802 D15 -1.13012 0.00000 0.00000 0.00005 0.00001 -1.13010 D16 -1.63809 0.00000 0.00000 0.00017 0.00007 -1.63802 D17 1.13012 0.00000 0.00000 0.00014 -0.00001 1.13010 D18 0.30363 0.00000 0.00000 0.00023 0.00006 0.30369 D19 3.07183 0.00000 0.00000 0.00019 -0.00002 3.07181 D20 2.91385 0.00001 0.00000 0.00028 0.00009 2.91394 D21 -0.60113 0.00001 0.00000 0.00024 0.00001 -0.60112 D22 0.60113 -0.00001 0.00000 -0.00007 -0.00001 0.60112 D23 -3.07183 0.00000 0.00000 -0.00003 0.00002 -3.07181 D24 -2.91385 -0.00001 0.00000 -0.00011 -0.00009 -2.91394 D25 -0.30363 0.00000 0.00000 -0.00007 -0.00006 -0.30369 D26 3.07183 0.00000 0.00000 0.00019 -0.00002 3.07181 D27 -0.60113 0.00001 0.00000 0.00024 0.00001 -0.60112 D28 0.30363 0.00000 0.00000 0.00023 0.00006 0.30369 D29 2.91385 0.00001 0.00000 0.00028 0.00009 2.91394 D30 -1.13012 0.00000 0.00000 0.00005 0.00001 -1.13010 D31 1.63809 0.00000 0.00000 0.00001 -0.00007 1.63802 D32 1.13012 0.00000 0.00000 0.00014 -0.00001 1.13010 D33 -1.63809 0.00000 0.00000 0.00017 0.00007 -1.63802 D34 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D35 -2.09673 0.00000 0.00000 -0.00016 0.00000 -2.09673 D36 2.17065 0.00000 0.00000 -0.00016 -0.00001 2.17065 D37 -2.17065 0.00000 0.00000 -0.00024 0.00001 -2.17065 D38 2.01580 0.00000 0.00000 -0.00021 0.00001 2.01581 D39 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D40 2.09673 0.00000 0.00000 -0.00024 0.00000 2.09673 D41 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D42 -2.01580 0.00000 0.00000 -0.00020 -0.00001 -2.01581 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy= 1.218088D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 2.14 1.5531 3.2259 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3814 1.5088 1.3162 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3814 1.5088 1.3162 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3814 1.3162 1.5088 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3814 1.3162 1.5088 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(11,14) 2.14 3.2259 1.5531 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6857 107.7307 116.3147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3989 112.3185 108.8851 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8544 112.8565 121.8241 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0703 111.1825 98.0603 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6382 112.7254 121.8608 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.385 100.0 64.1247 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0703 111.1825 98.0603 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3989 112.3185 108.8851 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.385 100.0 64.1247 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6857 107.7307 116.3147 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6382 112.7254 121.8608 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8544 112.8565 121.8241 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4483 115.512 119.678 -DE/DX = 0.0 ! ! A14 A(4,7,14) 121.6894 124.8013 124.8013 -DE/DX = 0.0 ! ! A15 A(8,7,14) 117.4483 119.678 115.512 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.4483 115.512 119.678 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.6894 124.8013 124.8013 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.4483 119.678 115.512 -DE/DX = 0.0 ! ! A19 A(9,11,12) 119.6382 121.8608 112.7254 -DE/DX = 0.0 ! ! A20 A(9,11,13) 118.8544 121.8241 112.8565 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.6857 116.3147 107.7307 -DE/DX = 0.0 ! ! A22 A(7,14,15) 118.8544 121.8241 112.8565 -DE/DX = 0.0 ! ! A23 A(7,14,16) 119.6382 121.8608 112.7254 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6857 116.3147 107.7307 -DE/DX = 0.0 ! ! A25 A(9,11,14) 103.385 64.1247 100.0 -DE/DX = 0.0 ! ! A26 A(12,11,14) 101.0703 98.0603 111.1825 -DE/DX = 0.0 ! ! A27 A(13,11,14) 91.3989 108.8851 112.3185 -DE/DX = 0.0 ! ! A28 A(7,14,11) 103.385 64.1247 100.0 -DE/DX = 0.0 ! ! A29 A(11,14,15) 91.3989 108.8851 112.3185 -DE/DX = 0.0 ! ! A30 A(11,14,16) 101.0703 98.0603 111.1825 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.497 120.8065 121.4424 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.1336 -119.9167 -116.9676 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.497 -120.8065 -121.4424 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.3693 119.2768 121.59 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.3693 -119.2768 -121.59 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.1336 119.9167 116.9676 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -166.9512 -176.2069 -179.9517 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 34.4424 4.8719 1.1688 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.3967 -53.8727 -0.2054 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -176.0031 127.206 -179.0848 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.8556 64.2685 83.0198 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -64.7508 -114.6527 -95.8596 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8556 -64.2685 -83.0198 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 64.7508 114.6527 95.8596 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.3967 53.8727 0.2054 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 176.0031 -127.206 179.0848 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9512 176.2069 179.9517 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -34.4424 -4.8719 -1.1688 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 34.4424 1.1688 4.8719 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -176.0031 -179.0848 127.206 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -166.9512 -179.9517 -176.2069 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -17.3967 -0.2054 -53.8727 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 176.0031 179.0848 -127.206 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -34.4424 -1.1688 -4.8719 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 17.3967 0.2054 53.8727 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 166.9512 179.9517 176.2069 -DE/DX = 0.0 ! ! D30 D(4,7,14,11) -64.7508 -95.8596 -114.6527 -DE/DX = 0.0 ! ! D31 D(8,7,14,11) 93.8556 83.0198 64.2685 -DE/DX = 0.0 ! ! D32 D(1,9,11,14) 64.7508 95.8596 114.6527 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) -93.8556 -83.0198 -64.2685 -DE/DX = 0.0 ! ! D34 D(9,11,14,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) -120.1336 -116.9676 -119.9167 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) 124.3693 121.59 119.2768 -DE/DX = 0.0 ! ! D37 D(12,11,14,7) -124.3693 -121.59 -119.2768 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 115.497 121.4424 120.8065 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) 120.1336 116.9676 119.9167 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -115.497 -121.4424 -120.8065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155195 -0.264326 0.026659 2 1 0 -0.028763 0.073259 1.029750 3 1 0 1.146429 -0.069099 -0.337593 4 6 0 -0.916485 1.400233 -0.786027 5 1 0 -0.131783 1.916251 -1.306898 6 1 0 -1.126710 1.778616 0.197146 7 6 0 -1.935983 0.804814 -1.503276 8 1 0 -1.767945 0.629068 -2.551819 9 6 0 -0.544013 -1.357228 -0.447705 10 1 0 -0.198359 -1.808852 -1.361556 11 6 0 -1.850039 -1.602712 -0.070371 12 1 0 -2.383728 -2.425290 -0.508411 13 1 0 -2.158182 -1.348014 0.926711 14 6 0 -2.921719 0.061847 -0.883056 15 1 0 -3.256128 0.357343 0.094107 16 1 0 -3.661940 -0.439941 -1.477715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073935 1.808582 0.000000 4 C 2.140026 2.417841 2.572089 0.000000 5 H 2.572089 2.977777 2.552448 1.073935 0.000000 6 H 2.417841 2.192478 2.977777 1.074242 1.808582 7 C 2.802996 3.254056 3.409371 1.381430 2.128144 8 H 3.338438 4.020113 3.726098 2.106585 2.425633 9 C 1.381430 2.120058 2.128144 2.802996 3.409371 10 H 2.106585 3.047859 2.425633 3.338438 3.726098 11 C 2.412811 2.708540 3.376714 3.225116 4.106642 12 H 3.376714 3.762253 4.247685 4.106642 4.955585 13 H 2.708540 2.562237 3.762253 3.468162 4.444179 14 C 3.225116 3.468162 4.106642 2.412811 3.376714 15 H 3.468162 3.372242 4.444179 2.708540 3.762253 16 H 4.106642 4.444179 4.955585 3.376714 4.247685 6 7 8 9 10 6 H 0.000000 7 C 2.120058 0.000000 8 H 3.047859 1.076367 0.000000 9 C 3.254056 2.779611 3.141763 0.000000 10 H 4.020113 3.141763 3.134291 1.076367 0.000000 11 C 3.468162 2.802996 3.338438 1.381430 2.106585 12 H 4.444179 3.409371 3.726098 2.128144 2.425633 13 H 3.372242 3.254056 4.020113 2.120058 3.047859 14 C 2.708540 1.381430 2.106585 2.802996 3.338438 15 H 2.562237 2.120058 3.047859 3.254056 4.020113 16 H 3.762253 2.128144 2.425633 3.409371 3.726098 11 12 13 14 15 11 C 0.000000 12 H 1.073935 0.000000 13 H 1.074242 1.808582 0.000000 14 C 2.140026 2.572089 2.417841 0.000000 15 H 2.417841 2.977777 2.192478 1.074242 0.000000 16 H 2.572089 2.552448 2.977777 1.073935 1.808582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206406 1.070013 0.178337 2 1 0 -1.281118 1.096239 1.249657 3 1 0 -2.123843 1.276224 -0.340434 4 6 0 -1.206406 -1.070013 0.178337 5 1 0 -2.123843 -1.276224 -0.340434 6 1 0 -1.281118 -1.096239 1.249657 7 6 0 0.000000 -1.389806 -0.413834 8 1 0 0.000000 -1.567145 -1.475491 9 6 0 0.000000 1.389806 -0.413834 10 1 0 0.000000 1.567145 -1.475491 11 6 0 1.206406 1.070013 0.178337 12 1 0 2.123843 1.276224 -0.340434 13 1 0 1.281118 1.096239 1.249657 14 6 0 1.206406 -1.070013 0.178337 15 1 0 1.281118 -1.096239 1.249657 16 1 0 2.123843 -1.276224 -0.340434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348908 3.7586698 2.3801001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52288 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26437 0.28743 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34069 0.35699 0.37641 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43030 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84102 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00486 1.01015 1.07039 Alpha virt. eigenvalues -- 1.08305 1.09476 1.12985 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25784 1.31746 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37298 1.37355 1.40830 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78583 Alpha virt. eigenvalues -- 1.84867 1.86655 1.97391 2.11065 2.63465 Alpha virt. eigenvalues -- 2.69561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342082 0.395186 0.392459 0.081197 -0.009493 -0.016277 2 H 0.395186 0.477429 -0.023486 -0.016277 0.000226 -0.001574 3 H 0.392459 -0.023486 0.468344 -0.009493 -0.000081 0.000226 4 C 0.081197 -0.016277 -0.009493 5.342082 0.392459 0.395186 5 H -0.009493 0.000226 -0.000081 0.392459 0.468344 -0.023486 6 H -0.016277 -0.001574 0.000226 0.395186 -0.023486 0.477429 7 C -0.032990 -0.000076 0.000417 0.439225 -0.044231 -0.054304 8 H 0.000474 -0.000006 -0.000007 -0.043475 -0.002371 0.002374 9 C 0.439225 -0.054304 -0.044231 -0.032990 0.000417 -0.000076 10 H -0.043475 0.002374 -0.002371 0.000474 -0.000007 -0.000006 11 C -0.105790 0.000910 0.003247 -0.020011 0.000120 0.000332 12 H 0.003247 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 13 H 0.000910 0.001744 -0.000029 0.000332 -0.000004 -0.000069 14 C -0.020011 0.000332 0.000120 -0.105790 0.003247 0.000910 15 H 0.000332 -0.000069 -0.000004 0.000910 -0.000029 0.001744 16 H 0.000120 -0.000004 -0.000001 0.003247 -0.000059 -0.000029 7 8 9 10 11 12 1 C -0.032990 0.000474 0.439225 -0.043475 -0.105790 0.003247 2 H -0.000076 -0.000006 -0.054304 0.002374 0.000910 -0.000029 3 H 0.000417 -0.000007 -0.044231 -0.002371 0.003247 -0.000059 4 C 0.439225 -0.043475 -0.032990 0.000474 -0.020011 0.000120 5 H -0.044231 -0.002371 0.000417 -0.000007 0.000120 -0.000001 6 H -0.054304 0.002374 -0.000076 -0.000006 0.000332 -0.000004 7 C 5.281981 0.407760 -0.086025 -0.000293 -0.032990 0.000417 8 H 0.407760 0.469758 -0.000293 0.000041 0.000474 -0.000007 9 C -0.086025 -0.000293 5.281981 0.407760 0.439225 -0.044231 10 H -0.000293 0.000041 0.407760 0.469758 -0.043475 -0.002371 11 C -0.032990 0.000474 0.439225 -0.043475 5.342082 0.392459 12 H 0.000417 -0.000007 -0.044231 -0.002371 0.392459 0.468344 13 H -0.000076 -0.000006 -0.054304 0.002374 0.395186 -0.023486 14 C 0.439225 -0.043475 -0.032990 0.000474 0.081197 -0.009493 15 H -0.054304 0.002374 -0.000076 -0.000006 -0.016277 0.000226 16 H -0.044231 -0.002371 0.000417 -0.000007 -0.009493 -0.000081 13 14 15 16 1 C 0.000910 -0.020011 0.000332 0.000120 2 H 0.001744 0.000332 -0.000069 -0.000004 3 H -0.000029 0.000120 -0.000004 -0.000001 4 C 0.000332 -0.105790 0.000910 0.003247 5 H -0.000004 0.003247 -0.000029 -0.000059 6 H -0.000069 0.000910 0.001744 -0.000029 7 C -0.000076 0.439225 -0.054304 -0.044231 8 H -0.000006 -0.043475 0.002374 -0.002371 9 C -0.054304 -0.032990 -0.000076 0.000417 10 H 0.002374 0.000474 -0.000006 -0.000007 11 C 0.395186 0.081197 -0.016277 -0.009493 12 H -0.023486 -0.009493 0.000226 -0.000081 13 H 0.477429 -0.016277 -0.001574 0.000226 14 C -0.016277 5.342082 0.395186 0.392459 15 H -0.001574 0.395186 0.477429 -0.023486 16 H 0.000226 0.392459 -0.023486 0.468344 Mulliken atomic charges: 1 1 C -0.427196 2 H 0.217624 3 H 0.214947 4 C -0.427196 5 H 0.214947 6 H 0.217624 7 C -0.219505 8 H 0.208754 9 C -0.219505 10 H 0.208754 11 C -0.427196 12 H 0.214947 13 H 0.217624 14 C -0.427196 15 H 0.217624 16 H 0.214947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005375 2 H 0.000000 3 H 0.000000 4 C 0.005375 5 H 0.000000 6 H 0.000000 7 C -0.010751 8 H 0.000000 9 C -0.010751 10 H 0.000000 11 C 0.005375 12 H 0.000000 13 H 0.000000 14 C 0.005375 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.8099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7148 YY= -44.8220 ZZ= -36.1434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1786 YY= -5.9286 ZZ= 2.7500 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4134 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4208 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2475 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7875 YYYY= -435.1907 ZZZZ= -89.1364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4766 XXZZ= -68.2293 YYZZ= -75.9967 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288307196793D+02 E-N=-9.960071549393D+02 KE= 2.312137124083D+02 Symmetry A1 KE= 7.439078328323D+01 Symmetry A2 KE= 3.974672007113D+01 Symmetry B1 KE= 4.104606888789D+01 Symmetry B2 KE= 7.603014016602D+01 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,4,B6,1,A5,3,D4,0 H,7,B7,4,A6,1,D5,0 C,1,B8,7,A7,4,D6,0 H,9,B9,1,A8,7,D7,0 C,9,B10,1,A9,7,D8,0 H,11,B11,9,A10,1,D9,0 H,11,B12,9,A11,1,D10,0 C,1,B13,3,A12,2,D11,0 H,14,B14,1,A13,2,D12,0 H,14,B15,1,A14,15,D13,0 Variables: B1=1.07424213 B2=1.07393544 B3=2.14002634 B4=1.07393544 B5=1.07424213 B6=1.38142967 B7=1.07636664 B8=1.38142967 B9=1.07636664 B10=1.38142967 B11=1.07393544 B12=1.07424213 B13=3.22511569 B14=1.07424213 B15=1.07393544 A1=114.68572948 A2=101.07034579 A3=101.07034579 A4=91.39891249 A5=103.38503283 A6=117.44825915 A7=74.73535006 A8=117.44825915 A9=121.6893634 A10=119.63818511 A11=118.85436929 A12=140.04255686 A13=93.91240777 A14=140.04255686 D1=96.73689324 D2=0. D3=-115.49703422 D4=124.36931863 D5=-93.85558407 D6=180. D7=93.85558407 D8=-64.75082562 D9=176.00308244 D10=-34.4424033 D11=131.72391565 D12=-3.20327767 D13=-137.17695733 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|22-Mar-2010|0||# opt=qst2 freq hf/3-21g geom=connectivity||boat_opt_1_should)fail||0,1|C,0.155195328 5,-0.2643256928,0.0266586501|H,-0.0287634117,0.0732586666,1.0297499416 |H,1.1464291032,-0.0690986462,-0.3375930804|C,-0.9164846415,1.40023344 9,-0.7860268014|H,-0.1317827914,1.9162508553,-1.306897574|H,-1.1267099 259,1.7786156374,0.1971458214|C,-1.9359833916,0.804814387,-1.503275968 1|H,-1.7679450901,0.6290680811,-2.5518185298|C,-0.5440128921,-1.357227 7197,-0.4477050835|H,-0.1983585231,-1.8088515798,-1.3615563213|C,-1.85 00389615,-1.6027124683,-0.0703709184|H,-2.3837282979,-2.4252901421,-0. 5084108503|H,-2.1581818128,-1.3480143696,0.9267113342|C,-2.9217189315, 0.0618466735,-0.8830563699|H,-3.256128327,0.3573426013,0.094107214|H,- 3.6619401925,-0.4399406405,-1.4777153439||Version=IA32W-G03RevE.01|Sta te=1-A1|HF=-231.6028025|RMSD=2.778e-009|RMSF=7.378e-006|Thermal=0.|Dip ole=-0.0150721,0.0184074,0.0575778|PG=C02V [SGV(C2H2),X(C4H8)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 22 15:30:47 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ---------------------- boat_opt_1_should)fail ---------------------- Redundant internal coordinates taken from checkpoint file: boat_opt_Q2_opt_1.chk Charge = 0 Multiplicity = 1 C,0,0.1551953285,-0.2643256928,0.0266586501 H,0,-0.0287634117,0.0732586666,1.0297499416 H,0,1.1464291032,-0.0690986462,-0.3375930804 C,0,-0.9164846415,1.400233449,-0.7860268014 H,0,-0.1317827914,1.9162508553,-1.306897574 H,0,-1.1267099259,1.7786156374,0.1971458214 C,0,-1.9359833916,0.804814387,-1.5032759681 H,0,-1.7679450901,0.6290680811,-2.5518185298 C,0,-0.5440128921,-1.3572277197,-0.4477050835 H,0,-0.1983585231,-1.8088515798,-1.3615563213 C,0,-1.8500389615,-1.6027124683,-0.0703709184 H,0,-2.3837282979,-2.4252901421,-0.5084108503 H,0,-2.1581818128,-1.3480143696,0.9267113342 C,0,-2.9217189315,0.0618466735,-0.8830563699 H,0,-3.256128327,0.3573426013,0.094107214 H,0,-3.6619401925,-0.4399406405,-1.4777153439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.14 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3814 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6857 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.3989 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.8544 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.0703 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 119.6382 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.385 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.0703 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 91.3989 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 103.385 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.6857 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 119.6382 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 118.8544 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.4483 calculate D2E/DX2 analytically ! ! A14 A(4,7,14) 121.6894 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 117.4483 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 117.4483 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 121.6894 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.4483 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 119.6382 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 118.8544 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 114.6857 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 118.8544 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 119.6382 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 114.6857 calculate D2E/DX2 analytically ! ! A25 A(9,11,14) 103.385 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 101.0703 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 91.3989 calculate D2E/DX2 analytically ! ! A28 A(7,14,11) 103.385 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 91.3989 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 101.0703 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.497 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -120.1336 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.497 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 124.3693 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) -124.3693 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) 120.1336 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -166.9512 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) 34.4424 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -17.3967 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) -176.0031 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 93.8556 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,11) -64.7508 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -93.8556 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,14) 64.7508 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 17.3967 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,14) 176.0031 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 166.9512 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,14) -34.4424 calculate D2E/DX2 analytically ! ! D22 D(4,7,14,15) 34.4424 calculate D2E/DX2 analytically ! ! D23 D(4,7,14,16) -176.0031 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) -166.9512 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) -17.3967 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) 176.0031 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) -34.4424 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 17.3967 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) 166.9512 calculate D2E/DX2 analytically ! ! D30 D(4,7,14,11) -64.7508 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,11) 93.8556 calculate D2E/DX2 analytically ! ! D32 D(1,9,11,14) 64.7508 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,14) -93.8556 calculate D2E/DX2 analytically ! ! D34 D(9,11,14,7) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,11,14,15) -120.1336 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,16) 124.3693 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,7) -124.3693 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 115.497 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,7) 120.1336 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -115.497 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155195 -0.264326 0.026659 2 1 0 -0.028763 0.073259 1.029750 3 1 0 1.146429 -0.069099 -0.337593 4 6 0 -0.916485 1.400233 -0.786027 5 1 0 -0.131783 1.916251 -1.306898 6 1 0 -1.126710 1.778616 0.197146 7 6 0 -1.935983 0.804814 -1.503276 8 1 0 -1.767945 0.629068 -2.551819 9 6 0 -0.544013 -1.357228 -0.447705 10 1 0 -0.198359 -1.808852 -1.361556 11 6 0 -1.850039 -1.602712 -0.070371 12 1 0 -2.383728 -2.425290 -0.508411 13 1 0 -2.158182 -1.348014 0.926711 14 6 0 -2.921719 0.061847 -0.883056 15 1 0 -3.256128 0.357343 0.094107 16 1 0 -3.661940 -0.439941 -1.477715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073935 1.808582 0.000000 4 C 2.140026 2.417841 2.572089 0.000000 5 H 2.572089 2.977777 2.552448 1.073935 0.000000 6 H 2.417841 2.192478 2.977777 1.074242 1.808582 7 C 2.802996 3.254056 3.409371 1.381430 2.128144 8 H 3.338438 4.020113 3.726098 2.106585 2.425633 9 C 1.381430 2.120058 2.128144 2.802996 3.409371 10 H 2.106585 3.047859 2.425633 3.338438 3.726098 11 C 2.412811 2.708540 3.376714 3.225116 4.106642 12 H 3.376714 3.762253 4.247685 4.106642 4.955585 13 H 2.708540 2.562237 3.762253 3.468162 4.444179 14 C 3.225116 3.468162 4.106642 2.412811 3.376714 15 H 3.468162 3.372242 4.444179 2.708540 3.762253 16 H 4.106642 4.444179 4.955585 3.376714 4.247685 6 7 8 9 10 6 H 0.000000 7 C 2.120058 0.000000 8 H 3.047859 1.076367 0.000000 9 C 3.254056 2.779611 3.141763 0.000000 10 H 4.020113 3.141763 3.134291 1.076367 0.000000 11 C 3.468162 2.802996 3.338438 1.381430 2.106585 12 H 4.444179 3.409371 3.726098 2.128144 2.425633 13 H 3.372242 3.254056 4.020113 2.120058 3.047859 14 C 2.708540 1.381430 2.106585 2.802996 3.338438 15 H 2.562237 2.120058 3.047859 3.254056 4.020113 16 H 3.762253 2.128144 2.425633 3.409371 3.726098 11 12 13 14 15 11 C 0.000000 12 H 1.073935 0.000000 13 H 1.074242 1.808582 0.000000 14 C 2.140026 2.572089 2.417841 0.000000 15 H 2.417841 2.977777 2.192478 1.074242 0.000000 16 H 2.572089 2.552448 2.977777 1.073935 1.808582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206406 1.070013 0.178337 2 1 0 -1.281118 1.096239 1.249657 3 1 0 -2.123843 1.276224 -0.340434 4 6 0 -1.206406 -1.070013 0.178337 5 1 0 -2.123843 -1.276224 -0.340434 6 1 0 -1.281118 -1.096239 1.249657 7 6 0 0.000000 -1.389806 -0.413834 8 1 0 0.000000 -1.567145 -1.475491 9 6 0 0.000000 1.389806 -0.413834 10 1 0 0.000000 1.567145 -1.475491 11 6 0 1.206406 1.070013 0.178337 12 1 0 2.123843 1.276224 -0.340434 13 1 0 1.281118 1.096239 1.249657 14 6 0 1.206406 -1.070013 0.178337 15 1 0 1.281118 -1.096239 1.249657 16 1 0 2.123843 -1.276224 -0.340434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348908 3.7586698 2.3801001 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8307196793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: boat_opt_Q2_opt_1.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602802480 A.U. after 1 cycles Convg = 0.3880D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52288 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26437 0.28743 0.30577 Alpha virt. eigenvalues -- 0.31834 0.34069 0.35699 0.37641 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43030 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84102 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00486 1.01015 1.07039 Alpha virt. eigenvalues -- 1.08305 1.09476 1.12985 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25784 1.31746 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37298 1.37355 1.40830 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78583 Alpha virt. eigenvalues -- 1.84867 1.86655 1.97391 2.11065 2.63465 Alpha virt. eigenvalues -- 2.69561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342082 0.395186 0.392459 0.081197 -0.009493 -0.016277 2 H 0.395186 0.477429 -0.023486 -0.016277 0.000226 -0.001574 3 H 0.392459 -0.023486 0.468344 -0.009493 -0.000081 0.000226 4 C 0.081197 -0.016277 -0.009493 5.342082 0.392459 0.395186 5 H -0.009493 0.000226 -0.000081 0.392459 0.468344 -0.023486 6 H -0.016277 -0.001574 0.000226 0.395186 -0.023486 0.477429 7 C -0.032990 -0.000076 0.000417 0.439225 -0.044231 -0.054304 8 H 0.000474 -0.000006 -0.000007 -0.043475 -0.002371 0.002374 9 C 0.439225 -0.054304 -0.044231 -0.032990 0.000417 -0.000076 10 H -0.043475 0.002374 -0.002371 0.000474 -0.000007 -0.000006 11 C -0.105790 0.000910 0.003247 -0.020011 0.000120 0.000332 12 H 0.003247 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 13 H 0.000910 0.001744 -0.000029 0.000332 -0.000004 -0.000069 14 C -0.020011 0.000332 0.000120 -0.105790 0.003247 0.000910 15 H 0.000332 -0.000069 -0.000004 0.000910 -0.000029 0.001744 16 H 0.000120 -0.000004 -0.000001 0.003247 -0.000059 -0.000029 7 8 9 10 11 12 1 C -0.032990 0.000474 0.439225 -0.043475 -0.105790 0.003247 2 H -0.000076 -0.000006 -0.054304 0.002374 0.000910 -0.000029 3 H 0.000417 -0.000007 -0.044231 -0.002371 0.003247 -0.000059 4 C 0.439225 -0.043475 -0.032990 0.000474 -0.020011 0.000120 5 H -0.044231 -0.002371 0.000417 -0.000007 0.000120 -0.000001 6 H -0.054304 0.002374 -0.000076 -0.000006 0.000332 -0.000004 7 C 5.281981 0.407760 -0.086025 -0.000293 -0.032990 0.000417 8 H 0.407760 0.469758 -0.000293 0.000041 0.000474 -0.000007 9 C -0.086025 -0.000293 5.281981 0.407760 0.439225 -0.044231 10 H -0.000293 0.000041 0.407760 0.469758 -0.043475 -0.002371 11 C -0.032990 0.000474 0.439225 -0.043475 5.342082 0.392459 12 H 0.000417 -0.000007 -0.044231 -0.002371 0.392459 0.468344 13 H -0.000076 -0.000006 -0.054304 0.002374 0.395186 -0.023486 14 C 0.439225 -0.043475 -0.032990 0.000474 0.081197 -0.009493 15 H -0.054304 0.002374 -0.000076 -0.000006 -0.016277 0.000226 16 H -0.044231 -0.002371 0.000417 -0.000007 -0.009493 -0.000081 13 14 15 16 1 C 0.000910 -0.020011 0.000332 0.000120 2 H 0.001744 0.000332 -0.000069 -0.000004 3 H -0.000029 0.000120 -0.000004 -0.000001 4 C 0.000332 -0.105790 0.000910 0.003247 5 H -0.000004 0.003247 -0.000029 -0.000059 6 H -0.000069 0.000910 0.001744 -0.000029 7 C -0.000076 0.439225 -0.054304 -0.044231 8 H -0.000006 -0.043475 0.002374 -0.002371 9 C -0.054304 -0.032990 -0.000076 0.000417 10 H 0.002374 0.000474 -0.000006 -0.000007 11 C 0.395186 0.081197 -0.016277 -0.009493 12 H -0.023486 -0.009493 0.000226 -0.000081 13 H 0.477429 -0.016277 -0.001574 0.000226 14 C -0.016277 5.342082 0.395186 0.392459 15 H -0.001574 0.395186 0.477429 -0.023486 16 H 0.000226 0.392459 -0.023486 0.468344 Mulliken atomic charges: 1 1 C -0.427196 2 H 0.217624 3 H 0.214947 4 C -0.427196 5 H 0.214947 6 H 0.217624 7 C -0.219505 8 H 0.208754 9 C -0.219505 10 H 0.208754 11 C -0.427196 12 H 0.214947 13 H 0.217624 14 C -0.427196 15 H 0.217624 16 H 0.214947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005375 2 H 0.000000 3 H 0.000000 4 C 0.005375 5 H 0.000000 6 H 0.000000 7 C -0.010751 8 H 0.000000 9 C -0.010751 10 H 0.000000 11 C 0.005375 12 H 0.000000 13 H 0.000000 14 C 0.005375 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064419 2 H 0.003678 3 H 0.004917 4 C 0.064419 5 H 0.004917 6 H 0.003678 7 C -0.168907 8 H 0.022879 9 C -0.168907 10 H 0.022879 11 C 0.064419 12 H 0.004917 13 H 0.003678 14 C 0.064419 15 H 0.003678 16 H 0.004917 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073014 2 H 0.000000 3 H 0.000000 4 C 0.073014 5 H 0.000000 6 H 0.000000 7 C -0.146028 8 H 0.000000 9 C -0.146028 10 H 0.000000 11 C 0.073014 12 H 0.000000 13 H 0.000000 14 C 0.073014 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7148 YY= -44.8220 ZZ= -36.1434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1786 YY= -5.9286 ZZ= 2.7500 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4134 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4208 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2475 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7874 YYYY= -435.1907 ZZZZ= -89.1364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4766 XXZZ= -68.2293 YYZZ= -75.9967 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288307196793D+02 E-N=-9.960071549531D+02 KE= 2.312137124083D+02 Symmetry A1 KE= 7.439078328595D+01 Symmetry A2 KE= 3.974672006884D+01 Symmetry B1 KE= 4.104606888585D+01 Symmetry B2 KE= 7.603014016769D+01 Exact polarizability: 74.238 0.000 63.749 0.000 0.000 50.334 Approx polarizability: 74.159 0.000 59.558 0.000 0.000 47.594 Full mass-weighted force constant matrix: Low frequencies --- -839.9513 -3.6320 -1.8932 -0.0036 -0.0010 0.0134 Low frequencies --- 0.4699 155.2448 381.9632 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1572214 6.2457657 0.3269635 Diagonal vibrational hyperpolarizability: 0.0000029 0.0000316 -0.5284044 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -839.9513 155.2448 381.9632 Red. masses -- 8.4522 2.2249 5.3936 Frc consts -- 3.5134 0.0316 0.4636 IR Inten -- 1.6167 0.0000 0.0607 Raman Activ -- 27.0013 0.1941 42.1004 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.40 0.03 0.04 -0.01 0.16 -0.01 0.29 0.00 2 1 -0.06 0.27 0.03 0.22 -0.12 0.17 0.00 0.08 0.00 3 1 0.01 -0.02 0.03 -0.04 0.05 0.33 -0.02 0.28 0.01 4 6 -0.06 0.40 0.03 -0.04 -0.01 -0.16 -0.01 -0.29 0.00 5 1 0.01 0.02 0.03 0.04 0.05 -0.33 -0.02 -0.28 0.01 6 1 -0.06 -0.27 0.03 -0.22 -0.12 -0.17 0.00 -0.08 0.00 7 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 0.00 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 -0.36 0.03 9 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 0.00 10 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 0.36 0.03 11 6 -0.06 0.40 -0.03 0.04 0.01 -0.16 0.01 0.29 0.00 12 1 0.01 0.02 -0.03 -0.04 -0.05 -0.33 0.02 0.28 0.01 13 1 -0.06 -0.27 -0.03 0.22 0.12 -0.17 0.00 0.08 0.00 14 6 -0.06 -0.40 -0.03 -0.04 0.01 0.16 0.01 -0.29 0.00 15 1 -0.06 0.27 -0.03 -0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 -0.02 -0.03 0.04 -0.05 0.33 0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2147 441.8018 459.1672 Red. masses -- 4.5464 2.1410 2.1541 Frc consts -- 0.4184 0.2462 0.2676 IR Inten -- 0.0000 12.2107 0.0034 Raman Activ -- 21.0845 18.1823 1.7903 Depolar (P) -- 0.7500 0.7500 0.1180 Depolar (U) -- 0.8571 0.8571 0.2111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 0.07 0.05 2 1 -0.17 0.22 0.04 -0.06 -0.24 -0.09 0.20 0.18 0.06 3 1 -0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 -0.03 0.14 4 6 0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 -0.07 0.05 5 1 0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 0.03 0.14 6 1 0.17 0.22 -0.04 0.06 -0.24 0.09 0.20 -0.18 0.06 7 6 0.14 0.00 0.00 0.00 0.15 -0.01 0.00 0.14 -0.12 8 1 0.17 0.00 0.00 0.00 0.54 -0.07 0.00 0.47 -0.17 9 6 -0.14 0.00 0.00 0.00 0.15 0.01 0.00 -0.14 -0.12 10 1 -0.17 0.00 0.00 0.00 0.54 0.07 0.00 -0.47 -0.17 11 6 -0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 0.07 0.05 12 1 -0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 -0.03 0.14 13 1 -0.17 -0.22 -0.04 0.06 -0.24 -0.09 -0.20 0.18 0.06 14 6 0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 -0.07 0.05 15 1 0.17 -0.22 0.04 -0.06 -0.24 0.09 -0.20 -0.18 0.06 16 1 0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 0.03 0.14 7 8 9 B2 A1 A1 Frequencies -- 459.7376 494.1408 858.4385 Red. masses -- 1.7179 1.8141 1.4370 Frc consts -- 0.2139 0.2610 0.6239 IR Inten -- 2.7708 0.0415 0.1267 Raman Activ -- 0.6430 8.1964 5.1437 Depolar (P) -- 0.7500 0.1991 0.7302 Depolar (U) -- 0.8571 0.3320 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.03 0.09 -0.05 0.02 -0.03 0.00 -0.01 2 1 0.36 -0.09 0.05 0.32 -0.12 0.04 0.08 -0.21 0.00 3 1 -0.04 0.03 0.28 -0.03 0.01 0.25 -0.03 0.38 0.13 4 6 -0.09 -0.01 -0.03 0.09 0.05 0.02 -0.03 0.00 -0.01 5 1 0.04 0.03 -0.28 -0.03 -0.01 0.25 -0.03 -0.38 0.13 6 1 -0.36 -0.09 -0.05 0.32 0.12 0.04 0.08 0.21 0.00 7 6 0.00 0.03 0.12 0.00 -0.10 -0.08 0.00 0.13 0.00 8 1 0.00 0.13 0.10 0.00 -0.31 -0.04 0.00 -0.23 0.07 9 6 0.00 0.03 -0.12 0.00 0.10 -0.08 0.00 -0.13 0.00 10 1 0.00 0.13 -0.10 0.00 0.31 -0.04 0.00 0.23 0.07 11 6 -0.09 -0.01 0.03 -0.09 -0.05 0.02 0.03 0.00 -0.01 12 1 0.04 0.03 0.28 0.03 0.01 0.25 0.03 0.38 0.13 13 1 -0.36 -0.09 0.05 -0.32 -0.12 0.04 -0.08 -0.21 0.00 14 6 0.09 -0.01 -0.03 -0.09 0.05 0.02 0.03 0.00 -0.01 15 1 0.36 -0.09 -0.05 -0.32 0.12 0.04 -0.08 0.21 0.00 16 1 -0.04 0.03 -0.28 0.03 -0.01 0.25 0.03 -0.38 0.13 10 11 12 B1 B2 B1 Frequencies -- 865.3639 872.0608 886.0806 Red. masses -- 1.2604 1.4579 1.0879 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8103 71.7968 7.4921 Raman Activ -- 1.1273 6.2495 0.6341 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.03 -0.03 0.02 0.02 0.01 0.03 2 1 0.12 -0.37 -0.03 -0.02 0.12 0.02 -0.18 0.18 0.01 3 1 -0.06 -0.29 0.04 -0.01 -0.38 -0.04 0.07 -0.37 -0.20 4 6 0.03 0.04 -0.03 -0.03 -0.03 -0.02 0.02 -0.01 0.03 5 1 -0.06 0.29 0.04 0.01 -0.38 0.04 0.07 0.37 -0.20 6 1 0.12 0.37 -0.03 0.02 0.12 -0.02 -0.18 -0.18 0.01 7 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 8 1 -0.06 0.00 0.00 0.00 -0.39 0.09 -0.09 0.00 0.00 9 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 10 1 -0.06 0.00 0.00 0.00 -0.39 -0.09 -0.09 0.00 0.00 11 6 0.03 0.04 0.03 -0.03 -0.03 0.02 0.02 -0.01 -0.03 12 1 -0.06 0.29 -0.04 0.01 -0.38 -0.04 0.07 0.37 0.20 13 1 0.12 0.37 0.03 0.02 0.12 0.02 -0.18 -0.18 -0.01 14 6 0.03 -0.04 0.03 0.03 -0.03 -0.02 0.02 0.01 -0.03 15 1 0.12 -0.37 0.03 -0.02 0.12 -0.02 -0.18 0.18 -0.01 16 1 -0.06 -0.29 -0.04 -0.01 -0.38 0.04 0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2326 1085.2393 1105.8660 Red. masses -- 1.2295 1.0423 1.8280 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6464 Raman Activ -- 0.7769 3.8257 7.1410 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 2 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 3 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 6 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 8 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 10 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 11 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 12 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 13 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 14 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 15 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 16 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.2770 1131.1471 1160.6940 Red. masses -- 1.0767 1.9128 1.2590 Frc consts -- 0.7947 1.4420 0.9993 IR Inten -- 0.2038 26.4888 0.1526 Raman Activ -- 0.0001 0.1136 19.2847 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.14 -0.01 0.01 0.06 -0.03 0.00 2 1 0.25 0.25 -0.01 -0.08 0.17 -0.01 -0.03 0.24 -0.01 3 1 -0.17 -0.19 0.15 0.32 0.05 -0.27 0.20 0.36 -0.10 4 6 -0.02 -0.01 -0.03 -0.14 -0.01 -0.01 0.06 0.03 0.00 5 1 -0.17 0.19 0.15 -0.32 0.05 0.27 0.20 -0.36 -0.10 6 1 0.25 -0.25 -0.01 0.08 0.17 0.01 -0.03 -0.24 -0.01 7 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 0.02 8 1 0.26 0.00 0.00 0.00 0.18 -0.07 0.00 0.13 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 0.02 10 1 0.26 0.00 0.00 0.00 0.18 0.07 0.00 -0.13 0.00 11 6 -0.02 -0.01 0.03 -0.14 -0.01 0.01 -0.06 -0.03 0.00 12 1 -0.17 0.19 -0.15 -0.32 0.05 -0.27 -0.20 0.36 -0.10 13 1 0.25 -0.25 0.01 0.08 0.17 -0.01 0.03 0.24 -0.01 14 6 -0.02 0.01 0.03 0.14 -0.01 -0.01 -0.06 0.03 0.00 15 1 0.25 0.25 0.01 -0.08 0.17 0.01 0.03 -0.24 -0.01 16 1 -0.17 -0.19 -0.15 0.32 0.05 0.27 -0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5860 1188.1667 1198.1482 Red. masses -- 1.2211 1.2193 1.2364 Frc consts -- 0.9724 1.0141 1.0458 IR Inten -- 31.5235 0.0000 0.0000 Raman Activ -- 2.9784 5.4371 6.9434 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.04 0.02 -0.02 0.01 0.07 0.00 2 1 -0.02 0.09 0.03 0.02 -0.38 -0.03 -0.02 -0.36 0.00 3 1 -0.07 -0.35 -0.02 0.06 0.03 -0.02 -0.05 -0.33 -0.04 4 6 0.02 0.03 -0.03 0.04 -0.02 -0.02 -0.01 0.07 0.00 5 1 0.07 -0.35 0.02 0.06 -0.03 -0.02 0.05 -0.33 0.04 6 1 0.02 0.09 -0.03 0.02 0.38 -0.03 0.02 -0.36 0.00 7 6 0.00 -0.06 0.04 0.00 -0.03 0.05 -0.01 0.00 0.00 8 1 0.00 0.46 -0.05 0.00 0.44 -0.03 -0.02 0.00 0.00 9 6 0.00 -0.06 -0.04 0.00 0.03 0.05 0.01 0.00 0.00 10 1 0.00 0.46 0.05 0.00 -0.44 -0.03 0.02 0.00 0.00 11 6 0.02 0.03 0.03 -0.04 0.02 -0.02 0.01 -0.07 0.00 12 1 0.07 -0.35 -0.02 -0.06 0.03 -0.02 -0.05 0.33 0.04 13 1 0.02 0.09 0.03 -0.02 -0.38 -0.03 -0.02 0.36 0.00 14 6 -0.02 0.03 -0.03 -0.04 -0.02 -0.02 -0.01 -0.07 0.00 15 1 -0.02 0.09 -0.03 -0.02 0.38 -0.03 0.02 0.36 0.00 16 1 -0.07 -0.35 0.02 -0.06 -0.03 -0.02 0.05 0.33 -0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.4547 1396.6039 1403.1267 Red. masses -- 1.2708 1.4488 2.0927 Frc consts -- 1.1116 1.6649 2.4275 IR Inten -- 20.3347 3.5406 2.1037 Raman Activ -- 3.2395 7.0414 2.6143 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 2 1 0.06 0.45 0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 3 1 -0.05 0.13 0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 4 6 0.03 -0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 1 0.05 0.13 -0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 6 1 -0.06 0.45 -0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 7 6 0.00 0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 8 1 0.00 0.14 -0.02 0.50 0.00 0.00 0.00 0.04 0.18 9 6 0.00 0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 10 1 0.00 0.14 0.02 0.50 0.00 0.00 0.00 0.04 -0.18 11 6 0.03 -0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 12 1 0.05 0.13 0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 13 1 -0.06 0.45 0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 14 6 -0.03 -0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 15 1 0.06 0.45 -0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 16 1 -0.05 0.13 -0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6698 1423.6733 1583.0608 Red. masses -- 1.8758 1.3466 1.3351 Frc consts -- 2.2212 1.6081 1.9713 IR Inten -- 0.1065 0.0000 10.4197 Raman Activ -- 9.9352 8.8626 0.0176 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 0.04 0.02 -0.06 -0.01 0.02 -0.03 2 1 0.39 0.20 -0.06 0.19 0.02 -0.05 -0.15 0.01 -0.03 3 1 -0.08 -0.10 0.06 0.05 -0.01 -0.06 -0.19 -0.08 0.24 4 6 0.01 -0.01 -0.08 -0.04 0.02 0.06 -0.01 -0.02 -0.03 5 1 -0.08 0.10 0.06 -0.05 -0.01 0.06 -0.19 0.08 0.24 6 1 0.39 -0.20 -0.06 -0.19 0.02 0.05 -0.15 -0.01 -0.03 7 6 0.00 0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 8 1 0.00 0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 6 0.00 -0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 10 1 0.00 -0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 11 6 -0.01 0.01 -0.08 0.04 -0.02 0.06 -0.01 -0.02 0.03 12 1 0.08 -0.10 0.06 0.05 0.01 0.06 -0.19 0.08 -0.24 13 1 -0.39 0.20 -0.06 0.19 -0.02 0.05 -0.15 -0.01 0.03 14 6 -0.01 -0.01 -0.08 -0.04 -0.02 -0.06 -0.01 0.02 0.03 15 1 -0.39 -0.20 -0.06 -0.19 -0.02 -0.05 -0.15 0.01 0.03 16 1 0.08 0.10 0.06 -0.05 0.01 -0.06 -0.19 -0.08 -0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.7916 1671.4616 1687.1131 Red. masses -- 1.1982 1.2691 1.5071 Frc consts -- 1.8068 2.0890 2.5274 IR Inten -- 0.0000 0.5774 0.0559 Raman Activ -- 9.3344 3.5405 23.4283 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 -0.07 0.02 0.02 2 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 0.34 -0.09 0.05 3 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 0.08 -0.06 -0.27 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 -0.07 -0.02 0.02 5 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 0.08 0.06 -0.27 6 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 0.34 0.09 0.05 7 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.10 0.00 0.00 8 1 0.29 0.00 0.00 0.00 0.00 0.04 -0.24 0.00 0.00 9 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.10 0.00 0.00 10 1 -0.29 0.00 0.00 0.00 0.00 -0.04 -0.24 0.00 0.00 11 6 0.01 0.00 0.03 0.06 -0.01 0.04 -0.07 -0.02 -0.02 12 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 0.08 0.06 0.27 13 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 0.34 0.09 -0.05 14 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.07 0.02 -0.02 15 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 0.34 -0.09 -0.05 16 1 0.19 0.03 0.30 0.16 0.03 0.33 0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.1721 1747.6411 3302.0349 Red. masses -- 1.2401 2.8558 1.0709 Frc consts -- 2.0799 5.1391 6.8795 IR Inten -- 8.4600 0.0000 0.3803 Raman Activ -- 10.5350 22.2459 20.5985 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 2 1 0.32 -0.07 0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 3 1 0.16 0.01 -0.33 0.00 0.01 0.20 0.22 -0.05 0.13 4 6 -0.06 0.01 0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 1 0.16 -0.01 -0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 6 1 0.32 0.07 0.06 0.30 0.01 0.08 -0.01 0.00 0.19 7 6 0.00 -0.02 -0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 8 1 0.00 0.00 -0.04 -0.38 0.00 0.00 0.00 0.09 0.53 9 6 0.00 0.02 -0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 10 1 0.00 0.00 -0.04 0.38 0.00 0.00 0.00 0.09 -0.53 11 6 0.06 -0.01 0.04 0.12 -0.02 0.03 0.02 0.00 0.01 12 1 -0.16 0.01 -0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 13 1 -0.32 -0.07 0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.19 14 6 0.06 0.01 0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 15 1 -0.32 0.07 0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 16 1 -0.16 -0.01 -0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.8757 3307.3345 3308.9928 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8063 6.9703 6.9379 IR Inten -- 0.0000 27.4539 31.1113 Raman Activ -- 26.9963 77.5645 2.1930 Depolar (P) -- 0.7500 0.7018 0.7500 Depolar (U) -- 0.8571 0.8248 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 2 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 3 1 0.26 -0.05 0.16 -0.15 0.03 -0.09 -0.17 0.03 -0.10 4 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 5 1 -0.26 -0.05 -0.16 -0.15 -0.03 -0.09 0.17 0.03 0.10 6 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 7 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.01 -0.04 8 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 0.07 0.41 9 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 -0.01 0.04 10 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 0.07 -0.41 11 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 12 1 0.26 0.05 -0.16 0.15 0.03 -0.09 0.17 0.03 -0.10 13 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 14 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 15 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 16 1 -0.26 0.05 0.16 0.15 -0.03 -0.09 -0.17 0.03 0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.4997 3324.6371 3379.7848 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9319 7.5045 IR Inten -- 30.9547 1.0994 0.0000 Raman Activ -- 0.2735 362.0101 23.4714 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 0.03 -0.01 0.04 2 1 -0.02 0.00 0.36 0.02 0.00 -0.36 0.03 0.00 -0.30 3 1 -0.29 0.06 -0.17 0.26 -0.05 0.15 -0.34 0.07 -0.19 4 6 0.03 0.01 -0.02 -0.03 0.00 0.02 -0.03 -0.01 -0.04 5 1 -0.29 -0.06 -0.17 0.26 0.05 0.15 0.34 0.07 0.19 6 1 -0.02 0.00 0.36 0.02 0.00 -0.36 -0.03 0.00 0.30 7 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.04 0.22 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.04 0.22 0.00 0.00 0.00 11 6 0.03 0.01 0.02 0.03 0.00 0.02 0.03 0.01 -0.04 12 1 -0.29 -0.06 0.17 -0.26 -0.05 0.15 -0.34 -0.07 0.19 13 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 0.03 0.00 0.30 14 6 0.03 -0.01 0.02 0.03 0.00 0.02 -0.03 0.01 0.04 15 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 -0.03 0.00 -0.30 16 1 -0.29 0.06 0.17 -0.26 0.05 0.15 0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.8869 3396.8267 3403.6527 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5730 7.6029 IR Inten -- 1.5781 12.5429 40.1275 Raman Activ -- 36.0952 92.1110 97.6945 Depolar (P) -- 0.7500 0.7500 0.6038 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.02 0.01 -0.04 0.02 0.00 0.04 2 1 -0.03 0.00 0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 3 1 0.33 -0.07 0.18 0.31 -0.07 0.17 -0.30 0.06 -0.17 4 6 0.03 0.01 0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 5 1 -0.33 -0.07 -0.18 0.31 0.07 0.17 -0.30 -0.06 -0.17 6 1 0.03 0.00 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 11 6 0.03 0.01 -0.04 -0.02 -0.01 0.04 -0.02 0.00 0.04 12 1 -0.33 -0.07 0.18 0.31 0.07 -0.17 0.30 0.06 -0.17 13 1 0.03 0.00 0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 14 6 -0.03 0.01 0.04 -0.02 0.01 0.04 -0.02 0.00 0.04 15 1 -0.03 0.00 -0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 16 1 0.33 -0.07 -0.18 0.31 -0.07 -0.17 0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.96795 480.15423 758.26274 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53489 3.75867 2.38010 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.4 (Joules/Mol) 95.30221 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.36 549.56 568.63 635.65 660.64 (Kelvin) 661.46 710.96 1235.10 1245.06 1254.70 1274.87 1411.77 1561.42 1591.09 1610.39 1627.47 1669.98 1672.70 1709.50 1723.87 1753.08 2009.40 2018.78 2039.71 2048.35 2277.67 2301.74 2404.86 2427.38 2427.46 2514.46 4750.89 4752.10 4758.51 4760.90 4773.14 4783.41 4862.75 4868.65 4887.27 4897.09 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123682 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 73.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.057 15.600 8.942 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128864D-56 -56.889867 -130.993761 Total V=0 0.926950D+13 12.967056 29.857751 Vib (Bot) 0.647135D-69 -69.189005 -159.313572 Vib (Bot) 1 0.130412D+01 0.115316 0.265525 Vib (Bot) 2 0.472708D+00 -0.325407 -0.749277 Vib (Bot) 3 0.452560D+00 -0.344324 -0.792834 Vib (Bot) 4 0.390725D+00 -0.408129 -0.939751 Vib (Bot) 5 0.370682D+00 -0.430998 -0.992410 Vib (Bot) 6 0.370048D+00 -0.431742 -0.994123 Vib (Bot) 7 0.334329D+00 -0.475825 -1.095628 Vib (V=0) 0.465499D+01 0.667918 1.537939 Vib (V=0) 1 0.189668D+01 0.277994 0.640105 Vib (V=0) 2 0.118808D+01 0.074845 0.172338 Vib (V=0) 3 0.117440D+01 0.069815 0.160754 Vib (V=0) 4 0.113456D+01 0.054827 0.126245 Vib (V=0) 5 0.112242D+01 0.050155 0.115486 Vib (V=0) 6 0.112204D+01 0.050009 0.115150 Vib (V=0) 7 0.110148D+01 0.041976 0.096653 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681304D+05 4.833341 11.129178 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003666 0.000008897 0.000005915 2 1 -0.000007035 0.000009947 0.000001675 3 1 0.000000842 -0.000002386 0.000002504 4 6 0.000006509 0.000004482 0.000008070 5 1 -0.000002391 0.000002636 0.000000052 6 1 0.000003605 -0.000006580 0.000009744 7 6 0.000001152 0.000000116 -0.000025413 8 1 0.000004667 -0.000006777 -0.000002968 9 6 0.000010330 -0.000014139 -0.000018453 10 1 -0.000001824 0.000003305 -0.000007890 11 6 -0.000009996 -0.000000222 0.000005254 12 1 0.000001711 -0.000001806 0.000002546 13 1 -0.000006600 0.000010238 0.000001696 14 6 -0.000007154 -0.000004637 0.000007409 15 1 0.000004041 -0.000006290 0.000009765 16 1 -0.000001522 0.000003217 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025413 RMS 0.000007379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013550 RMS 0.000005065 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04921 0.04996 0.05484 0.05884 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06912 0.07536 Eigenvalues --- 0.08518 0.08740 0.10152 0.13075 0.13198 Eigenvalues --- 0.14247 0.16303 0.22099 0.38566 0.38612 Eigenvalues --- 0.38964 0.39089 0.39275 0.39610 0.39767 Eigenvalues --- 0.39803 0.39882 0.40185 0.40265 0.48024 Eigenvalues --- 0.48510 0.577811000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00366 -0.00161 0.55522 -0.14996 -0.00161 R6 R7 R8 R9 R10 1 -0.00366 -0.14996 0.00000 0.14996 0.00000 R11 R12 R13 R14 R15 1 0.14996 0.00161 0.00366 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55522 0.01237 -0.10167 0.04816 -0.00082 A5 A6 A7 A8 A9 1 0.04025 -0.09564 -0.00082 -0.10167 -0.09564 A10 A11 A12 A13 A14 1 0.01237 0.04025 0.04816 0.01820 0.00000 A15 A16 A17 A18 A19 1 -0.01820 0.01820 0.00000 -0.01820 -0.04025 A20 A21 A22 A23 A24 1 -0.04816 -0.01237 -0.04816 -0.04025 -0.01237 A25 A26 A27 A28 A29 1 0.09564 0.00082 0.10167 0.09564 0.10167 A30 D1 D2 D3 D4 1 0.00082 -0.01063 0.00000 -0.00482 0.00000 D5 D6 D7 D8 D9 1 0.01063 0.00581 -0.00581 0.00482 0.00000 D10 D11 D12 D13 D14 1 -0.11744 -0.11374 0.09363 0.09733 0.04455 D15 D16 D17 D18 D19 1 0.04826 -0.04455 -0.04826 -0.09363 -0.09733 D20 D21 D22 D23 D24 1 0.11744 0.11374 0.11374 -0.09733 0.11744 D25 D26 D27 D28 D29 1 -0.09363 0.09733 -0.11374 0.09363 -0.11744 D30 D31 D32 D33 D34 1 -0.04826 -0.04455 0.04826 0.04455 0.00000 D35 D36 D37 D38 D39 1 0.00482 -0.00581 0.00581 0.01063 0.00000 D40 D41 D42 1 -0.00482 0.00000 -0.01063 Angle between quadratic step and forces= 53.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04406 -0.00001 0.00000 -0.00008 -0.00008 4.04398 R4 2.61052 0.00001 0.00000 0.00003 0.00003 2.61055 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R7 2.61052 0.00001 0.00000 0.00003 0.00003 2.61055 R8 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R9 2.61052 0.00001 0.00000 0.00003 0.00003 2.61055 R10 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R11 2.61052 0.00001 0.00000 0.00003 0.00003 2.61055 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R14 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04406 -0.00001 0.00000 -0.00008 -0.00008 4.04398 A1 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A2 1.59521 -0.00001 0.00000 -0.00009 -0.00009 1.59512 A3 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A4 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A5 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A6 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A7 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A8 1.59521 -0.00001 0.00000 -0.00009 -0.00009 1.59512 A9 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A10 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A11 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A12 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A13 2.04986 0.00001 0.00000 0.00004 0.00004 2.04989 A14 2.12388 -0.00001 0.00000 -0.00009 -0.00009 2.12379 A15 2.04986 0.00001 0.00000 0.00004 0.00004 2.04989 A16 2.04986 0.00001 0.00000 0.00004 0.00004 2.04989 A17 2.12388 -0.00001 0.00000 -0.00009 -0.00009 2.12379 A18 2.04986 0.00001 0.00000 0.00004 0.00004 2.04989 A19 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A20 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A23 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A24 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A27 1.59521 -0.00001 0.00000 -0.00009 -0.00009 1.59512 A28 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A29 1.59521 -0.00001 0.00000 -0.00009 -0.00009 1.59512 A30 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 D1 2.01580 0.00000 0.00000 -0.00001 -0.00001 2.01580 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01580 0.00000 0.00000 0.00001 0.00001 -2.01580 D6 2.17065 0.00000 0.00000 0.00005 0.00005 2.17070 D7 -2.17065 0.00000 0.00000 -0.00005 -0.00005 -2.17070 D8 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91385 -0.00001 0.00000 -0.00019 -0.00019 -2.91404 D11 0.60113 -0.00001 0.00000 -0.00014 -0.00014 0.60100 D12 -0.30363 0.00000 0.00000 -0.00016 -0.00016 -0.30379 D13 -3.07183 0.00000 0.00000 -0.00011 -0.00011 -3.07194 D14 1.63809 0.00000 0.00000 -0.00008 -0.00008 1.63801 D15 -1.13012 0.00000 0.00000 -0.00003 -0.00003 -1.13015 D16 -1.63809 0.00000 0.00000 0.00008 0.00008 -1.63801 D17 1.13012 0.00000 0.00000 0.00003 0.00003 1.13015 D18 0.30363 0.00000 0.00000 0.00016 0.00016 0.30379 D19 3.07183 0.00000 0.00000 0.00011 0.00011 3.07194 D20 2.91385 0.00001 0.00000 0.00019 0.00019 2.91404 D21 -0.60113 0.00001 0.00000 0.00014 0.00014 -0.60100 D22 0.60113 -0.00001 0.00000 -0.00014 -0.00014 0.60100 D23 -3.07183 0.00000 0.00000 -0.00011 -0.00011 -3.07194 D24 -2.91385 -0.00001 0.00000 -0.00019 -0.00019 -2.91404 D25 -0.30363 0.00000 0.00000 -0.00016 -0.00016 -0.30379 D26 3.07183 0.00000 0.00000 0.00011 0.00011 3.07194 D27 -0.60113 0.00001 0.00000 0.00014 0.00014 -0.60100 D28 0.30363 0.00000 0.00000 0.00016 0.00016 0.30379 D29 2.91385 0.00001 0.00000 0.00019 0.00019 2.91404 D30 -1.13012 0.00000 0.00000 -0.00003 -0.00003 -1.13015 D31 1.63809 0.00000 0.00000 -0.00008 -0.00008 1.63801 D32 1.13012 0.00000 0.00000 0.00003 0.00003 1.13015 D33 -1.63809 0.00000 0.00000 0.00008 0.00008 -1.63801 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D36 2.17065 0.00000 0.00000 0.00005 0.00005 2.17070 D37 -2.17065 0.00000 0.00000 -0.00005 -0.00005 -2.17070 D38 2.01580 0.00000 0.00000 -0.00001 -0.00001 2.01580 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01580 0.00000 0.00000 0.00001 0.00001 -2.01580 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-9.991405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 2.14 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3814 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3814 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3814 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3814 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0739 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 -DE/DX = 0.0 ! ! R16 R(11,14) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6857 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3989 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8544 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0703 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6382 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.385 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0703 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3989 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.385 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6857 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6382 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8544 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4483 -DE/DX = 0.0 ! ! A14 A(4,7,14) 121.6894 -DE/DX = 0.0 ! ! A15 A(8,7,14) 117.4483 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.4483 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.6894 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.4483 -DE/DX = 0.0 ! ! A19 A(9,11,12) 119.6382 -DE/DX = 0.0 ! ! A20 A(9,11,13) 118.8544 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.6857 -DE/DX = 0.0 ! ! A22 A(7,14,15) 118.8544 -DE/DX = 0.0 ! ! A23 A(7,14,16) 119.6382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6857 -DE/DX = 0.0 ! ! A25 A(9,11,14) 103.385 -DE/DX = 0.0 ! ! A26 A(12,11,14) 101.0703 -DE/DX = 0.0 ! ! A27 A(13,11,14) 91.3989 -DE/DX = 0.0 ! ! A28 A(7,14,11) 103.385 -DE/DX = 0.0 ! ! A29 A(11,14,15) 91.3989 -DE/DX = 0.0 ! ! A30 A(11,14,16) 101.0703 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.497 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.1336 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.497 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.3693 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.3693 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.1336 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -166.9512 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 34.4424 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.3967 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -176.0031 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.8556 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -64.7508 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8556 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 64.7508 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.3967 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 176.0031 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9512 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -34.4424 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 34.4424 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -176.0031 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -166.9512 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -17.3967 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 176.0031 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -34.4424 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 17.3967 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 166.9512 -DE/DX = 0.0 ! ! D30 D(4,7,14,11) -64.7508 -DE/DX = 0.0 ! ! D31 D(8,7,14,11) 93.8556 -DE/DX = 0.0 ! ! D32 D(1,9,11,14) 64.7508 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) -93.8556 -DE/DX = 0.0 ! ! D34 D(9,11,14,7) 0.0 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) -120.1336 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) 124.3693 -DE/DX = 0.0 ! ! D37 D(12,11,14,7) -124.3693 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 115.497 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 0.0 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) 120.1336 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -115.497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|22-Mar-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||boat_opt_1_should)fail ||0,1|C,0.1551953285,-0.2643256928,0.0266586501|H,-0.0287634117,0.0732 586666,1.0297499416|H,1.1464291032,-0.0690986462,-0.3375930804|C,-0.91 64846415,1.400233449,-0.7860268014|H,-0.1317827914,1.9162508553,-1.306 897574|H,-1.1267099259,1.7786156374,0.1971458214|C,-1.9359833916,0.804 814387,-1.5032759681|H,-1.7679450901,0.6290680811,-2.5518185298|C,-0.5 440128921,-1.3572277197,-0.4477050835|H,-0.1983585231,-1.8088515798,-1 .3615563213|C,-1.8500389615,-1.6027124683,-0.0703709184|H,-2.383728297 9,-2.4252901421,-0.5084108503|H,-2.1581818128,-1.3480143696,0.92671133 42|C,-2.9217189315,0.0618466735,-0.8830563699|H,-3.256128327,0.3573426 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 22 15:31:09 2010.