Entering Link 1 = C:\G03W\l1.exe PID= 3916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Feb-2011 ****************************************** %chk=H:/Comp. Labs Deuce/Mod 3/boat_TS_QST2_opt_2.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=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 TS QST2 Opt2 ----------------- 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 1.08478 B2 1.08556 B3 1.55272 B4 1.08556 B5 1.08478 B6 1.50908 B7 1.07694 B8 1.50908 B9 1.07694 B10 1.31627 B11 1.07466 B12 1.07336 B13 1.31627 B14 1.07336 B15 1.07466 A1 107.69899 A2 112.32548 A3 111.21154 A4 112.32548 A5 100. A6 115.51266 A7 100. A8 115.51266 A9 124.80191 A10 121.81911 A11 121.86189 A12 124.80191 A13 121.86189 A14 121.81911 D1 122.79341 D2 -120.79122 D3 0. D4 119.90986 D5 64.27509 D6 0. D7 -64.27509 D8 114.66017 D9 1.15802 D10 -179.06719 D11 -114.66017 D12 179.06719 D13 -1.15801 ----------------- Chair TS QST2 Opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 3.22594 3 98.04668 2 -115.75676 0 H 4 B3 1 A2 3 0. 0 H 4 B4 1 108.88138 3 121.43878 0 C 4 B5 1 A3 3 D1 0 H 7 B6 4 A4 1 D2 0 C 4 B7 5 A5 6 D3 0 H 9 B8 4 A6 5 D4 0 C 9 B9 4 A7 1 D5 0 H 4 B10 5 A8 6 D6 0 H 4 B11 5 A9 6 D7 0 C 7 1.50908 4 124.80191 9 -95.86449 0 H 4 B12 5 A10 6 -156.58308 0 H 4 B13 5 175.14582 6 -167.12756 0 Variables: B1 1.07466 B2 1.07336 B3 1.07336 B4 1.07466 B5 1.31627 B6 1.07694 B7 2.90383 B8 1.07694 B9 1.50908 B10 3.85651 B11 4.26646 B12 3.2649 B13 2.68422 A1 116.31865 A2 98.04668 A3 64.11873 A4 119.67699 A5 109.83978 A6 83.04714 A7 93.77272 A8 141.24227 A9 133.33788 A10 142.80483 D1 -121.59867 D2 83.02951 D3 137.42773 D4 55.97012 D5 -125.05444 D6 121.0189 D7 155.21591 Iteration 1 RMS(Cart)= 0.08490308 RMS(Int)= 0.22006386 Iteration 2 RMS(Cart)= 0.05233855 RMS(Int)= 0.15825909 Iteration 3 RMS(Cart)= 0.05582319 RMS(Int)= 0.10822579 Iteration 4 RMS(Cart)= 0.05796132 RMS(Int)= 0.06622295 Iteration 5 RMS(Cart)= 0.05010839 RMS(Int)= 0.03193226 Iteration 6 RMS(Cart)= 0.03665393 RMS(Int)= 0.01694756 Iteration 7 RMS(Cart)= 0.00063921 RMS(Int)= 0.01694361 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01694361 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01694361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 2.3893 1.5527 3.2259 estimate D2E/DX2 ! ! R4 R(1,9) 1.4127 1.5091 1.3163 estimate D2E/DX2 ! ! R5 R(4,5) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R6 R(4,6) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R7 R(4,7) 1.4127 1.5091 1.3163 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.4127 1.3163 1.5091 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.4127 1.3163 1.5091 estimate D2E/DX2 ! ! R12 R(11,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R13 R(11,13) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R14 R(14,15) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R15 R(14,16) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(11,14) 2.3893 3.2259 1.5527 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.5812 107.699 116.3187 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.1224 112.3255 108.8814 estimate D2E/DX2 ! ! A3 A(2,1,9) 119.4274 112.8481 121.8191 estimate D2E/DX2 ! ! A4 A(3,1,4) 103.7873 111.2115 98.0467 estimate D2E/DX2 ! ! A5 A(3,1,9) 120.4493 112.734 121.8619 estimate D2E/DX2 ! ! A6 A(4,1,9) 82.1894 100.0 64.1187 estimate D2E/DX2 ! ! A7 A(1,4,5) 103.7873 111.2115 98.0467 estimate D2E/DX2 ! ! A8 A(1,4,6) 110.1224 112.3255 108.8814 estimate D2E/DX2 ! ! A9 A(1,4,7) 82.1894 100.0 64.1187 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.5812 107.699 116.3187 estimate D2E/DX2 ! ! A11 A(5,4,7) 120.4493 112.734 121.8619 estimate D2E/DX2 ! ! A12 A(6,4,7) 119.4274 112.8481 121.8191 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.6158 115.5127 119.677 estimate D2E/DX2 ! ! A14 A(4,7,14) 124.7603 124.8019 124.8019 estimate D2E/DX2 ! ! A15 A(8,7,14) 117.6158 119.677 115.5127 estimate D2E/DX2 ! ! A16 A(1,9,10) 117.6158 115.5127 119.677 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.7603 124.8019 124.8019 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.6158 119.677 115.5127 estimate D2E/DX2 ! ! A19 A(9,11,12) 119.4274 121.8191 112.8481 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.4493 121.8619 112.734 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.5812 116.3187 107.699 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.4493 121.8619 112.734 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.4274 121.8191 112.8481 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.5812 116.3187 107.699 estimate D2E/DX2 ! ! A25 A(9,11,14) 82.1894 64.1187 100.0 estimate D2E/DX2 ! ! A26 A(12,11,14) 110.1224 108.8814 112.3255 estimate D2E/DX2 ! ! A27 A(13,11,14) 103.7873 98.0467 111.2115 estimate D2E/DX2 ! ! A28 A(7,14,11) 82.1894 64.1187 100.0 estimate D2E/DX2 ! ! A29 A(11,14,15) 103.7873 98.0467 111.2115 estimate D2E/DX2 ! ! A30 A(11,14,16) 110.1224 108.8814 112.3255 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -121.9112 -120.7912 -121.4388 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 118.5484 119.9099 116.9626 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 121.9112 120.7912 121.4388 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -119.5404 -119.2989 -121.5987 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 119.5404 119.2989 121.5987 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -118.5484 -119.9099 -116.9626 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 177.5102 176.1959 179.948 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -3.5437 -4.8689 -1.158 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 27.6957 53.9036 0.1732 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -153.3583 -127.1611 179.0672 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -73.7477 -64.2751 -83.0295 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 105.1984 114.6602 95.8645 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 73.7477 64.2751 83.0295 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -105.1984 -114.6602 -95.8645 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -27.6957 -53.9036 -0.1732 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 153.3583 127.1611 -179.0672 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -177.5102 -176.1959 -179.948 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 3.5437 4.8689 1.158 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -153.3583 179.0672 -127.1611 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -3.5437 -1.158 -4.8689 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 27.6957 0.1732 53.9036 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 177.5102 179.948 176.1959 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 3.5437 1.158 4.8689 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 153.3583 -179.0672 127.1611 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -177.5102 -179.948 -176.1959 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -27.6957 -0.1732 -53.9036 estimate D2E/DX2 ! ! D30 D(4,7,14,11) 105.1984 95.8645 114.6602 estimate D2E/DX2 ! ! D31 D(8,7,14,11) -73.7477 -83.0295 -64.2751 estimate D2E/DX2 ! ! D32 D(1,9,11,14) -105.1984 -95.8645 -114.6602 estimate D2E/DX2 ! ! D33 D(10,9,11,14) 73.7477 83.0295 64.2751 estimate D2E/DX2 ! ! D34 D(9,11,14,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(9,11,14,15) -119.5404 -121.5987 -119.2989 estimate D2E/DX2 ! ! D36 D(9,11,14,16) 118.5484 116.9626 119.9099 estimate D2E/DX2 ! ! D37 D(12,11,14,7) -118.5484 -116.9626 -119.9099 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 121.9112 121.4388 120.7912 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(13,11,14,7) 119.5404 121.5987 119.2989 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -121.9112 -121.4388 -120.7912 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 0.244996 0.323736 0.115346 2 1 0 0.214854 0.293801 1.194230 3 1 0 1.238501 0.213506 -0.292127 4 6 0 -0.952088 -1.534245 -0.792283 5 1 0 -0.216360 -2.044568 -1.395202 6 1 0 -1.354436 -2.141876 0.004395 7 6 0 -1.744389 -0.505279 -1.348286 8 1 0 -1.329908 0.055934 -2.168680 9 6 0 -0.739673 1.054129 -0.586511 10 1 0 -0.658293 1.098339 -1.659462 11 6 0 -1.835078 1.713021 0.014822 12 1 0 -1.923202 1.721811 1.090904 13 1 0 -2.287881 2.568781 -0.462547 14 6 0 -3.032163 -0.144961 -0.892807 15 1 0 -3.742743 0.310707 -1.565622 16 1 0 -3.492492 -0.713866 -0.098931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079719 0.000000 3 H 1.079462 1.806532 0.000000 4 C 2.389330 2.941044 2.846660 0.000000 5 H 2.846660 3.515547 2.903841 1.079462 0.000000 6 H 2.941044 3.132235 3.515547 1.079719 1.806532 7 C 2.605215 3.307802 3.244959 1.412676 2.169443 8 H 2.787260 3.708373 3.184808 2.136793 2.500072 9 C 1.412676 2.158763 2.169443 2.605215 3.244959 10 H 2.136793 3.090829 2.500072 2.787260 3.184808 11 C 2.503383 2.758153 3.433607 3.460610 4.327573 12 H 2.758153 2.573164 3.766182 3.884759 4.824898 13 H 3.433607 3.766182 4.244024 4.327573 5.142376 14 C 3.460610 3.884759 4.327573 2.503383 3.433607 15 H 4.327573 4.824898 5.142376 3.433607 4.244024 16 H 3.884759 4.053649 4.824898 2.758153 3.766182 6 7 8 9 10 6 H 0.000000 7 C 2.158764 0.000000 8 H 3.090829 1.076940 0.000000 9 C 3.307802 2.005370 1.961639 0.000000 10 H 3.708373 1.961639 1.340515 1.076940 0.000000 11 C 3.884759 2.605215 2.787260 1.412676 2.136793 12 H 4.053649 3.307802 3.708373 2.158764 3.090829 13 H 4.824898 3.244959 3.184808 2.169443 2.500072 14 C 2.758153 1.412676 2.136793 2.605215 2.787260 15 H 3.766182 2.169443 2.500072 3.244959 3.184808 16 H 2.573164 2.158764 3.090829 3.307802 3.708373 11 12 13 14 15 11 C 0.000000 12 H 1.079719 0.000000 13 H 1.079462 1.806532 0.000000 14 C 2.389330 2.941044 2.846660 0.000000 15 H 2.846660 3.515547 2.903841 1.079462 0.000000 16 H 2.941044 3.132235 3.515547 1.079719 1.806532 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 -1.251692 1.194665 -0.197822 2 1 0 -1.286582 1.566118 -1.211035 3 1 0 -2.122012 1.451921 0.386643 4 6 0 -1.251692 -1.194665 -0.197822 5 1 0 -2.122012 -1.451921 0.386643 6 1 0 -1.286582 -1.566118 -1.211035 7 6 0 0.000000 -1.002685 0.428328 8 1 0 0.000000 -0.670257 1.452678 9 6 0 0.000000 1.002685 0.428328 10 1 0 0.000000 0.670257 1.452678 11 6 0 1.251692 1.194665 -0.197822 12 1 0 1.286582 1.566118 -1.211035 13 1 0 2.122012 1.451921 0.386643 14 6 0 1.251692 -1.194665 -0.197822 15 1 0 2.122012 -1.451921 0.386643 16 1 0 1.286582 -1.566118 -1.211035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3166356 3.9184087 2.3843572 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 228.5718548459 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) = -231.442634779 A.U. after 11 cycles Convg = 0.3779D-08 -V/T = 2.0016 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 -- -11.17344 -11.17238 -11.17152 -11.17110 -11.17060 Alpha occ. eigenvalues -- -11.17033 -1.10978 -1.01749 -0.92855 -0.87975 Alpha occ. eigenvalues -- -0.81926 -0.71516 -0.66627 -0.61340 -0.60485 Alpha occ. eigenvalues -- -0.56932 -0.53892 -0.53810 -0.51157 -0.49306 Alpha occ. eigenvalues -- -0.45414 -0.27063 -0.24884 Alpha virt. eigenvalues -- 0.10726 0.11341 0.24322 0.29530 0.31162 Alpha virt. eigenvalues -- 0.31967 0.34942 0.35067 0.36364 0.36567 Alpha virt. eigenvalues -- 0.37148 0.39874 0.48491 0.50250 0.54398 Alpha virt. eigenvalues -- 0.57972 0.62461 0.82473 0.85920 0.95255 Alpha virt. eigenvalues -- 0.96755 0.98246 1.02406 1.02936 1.03734 Alpha virt. eigenvalues -- 1.04897 1.06996 1.10987 1.16312 1.23455 Alpha virt. eigenvalues -- 1.25108 1.25129 1.26100 1.31589 1.32217 Alpha virt. eigenvalues -- 1.36002 1.36206 1.36921 1.37621 1.38148 Alpha virt. eigenvalues -- 1.45304 1.45426 1.60307 1.62364 1.77642 Alpha virt. eigenvalues -- 1.78640 1.79150 2.06666 2.13632 2.38493 Alpha virt. eigenvalues -- 3.02234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268637 0.395328 0.391503 0.032022 -0.001850 -0.001022 2 H 0.395328 0.470250 -0.025701 -0.001022 0.000005 -0.000146 3 H 0.391503 -0.025701 0.468088 -0.001850 -0.000129 0.000005 4 C 0.032022 -0.001022 -0.001850 5.268637 0.391503 0.395328 5 H -0.001850 0.000005 -0.000129 0.391503 0.468088 -0.025701 6 H -0.001022 -0.000146 0.000005 0.395328 -0.025701 0.470250 7 C -0.061429 0.001205 0.000564 0.469861 -0.048735 -0.052626 8 H 0.001597 -0.000068 0.000112 -0.044257 -0.001320 0.002058 9 C 0.469861 -0.052626 -0.048735 -0.061429 0.000564 0.001205 10 H -0.044257 0.002058 -0.001320 0.001597 0.000112 -0.000068 11 C -0.075067 0.000208 0.002046 -0.004833 -0.000019 0.000146 12 H 0.000208 0.001568 0.000011 0.000146 0.000001 -0.000015 13 H 0.002046 0.000011 -0.000051 -0.000019 -0.000001 0.000001 14 C -0.004833 0.000146 -0.000019 -0.075067 0.002046 0.000208 15 H -0.000019 0.000001 -0.000001 0.002046 -0.000051 0.000011 16 H 0.000146 -0.000015 0.000001 0.000208 0.000011 0.001568 7 8 9 10 11 12 1 C -0.061429 0.001597 0.469861 -0.044257 -0.075067 0.000208 2 H 0.001205 -0.000068 -0.052626 0.002058 0.000208 0.001568 3 H 0.000564 0.000112 -0.048735 -0.001320 0.002046 0.000011 4 C 0.469861 -0.044257 -0.061429 0.001597 -0.004833 0.000146 5 H -0.048735 -0.001320 0.000564 0.000112 -0.000019 0.000001 6 H -0.052626 0.002058 0.001205 -0.000068 0.000146 -0.000015 7 C 5.846770 0.419936 -0.502119 -0.038702 -0.061429 0.001205 8 H 0.419936 0.482101 -0.038702 -0.020326 0.001597 -0.000068 9 C -0.502119 -0.038702 5.846770 0.419936 0.469861 -0.052626 10 H -0.038702 -0.020326 0.419936 0.482101 -0.044257 0.002058 11 C -0.061429 0.001597 0.469861 -0.044257 5.268637 0.395328 12 H 0.001205 -0.000068 -0.052626 0.002058 0.395328 0.470250 13 H 0.000564 0.000112 -0.048735 -0.001320 0.391503 -0.025701 14 C 0.469861 -0.044257 -0.061429 0.001597 0.032022 -0.001022 15 H -0.048735 -0.001320 0.000564 0.000112 -0.001850 0.000005 16 H -0.052626 0.002058 0.001205 -0.000068 -0.001022 -0.000146 13 14 15 16 1 C 0.002046 -0.004833 -0.000019 0.000146 2 H 0.000011 0.000146 0.000001 -0.000015 3 H -0.000051 -0.000019 -0.000001 0.000001 4 C -0.000019 -0.075067 0.002046 0.000208 5 H -0.000001 0.002046 -0.000051 0.000011 6 H 0.000001 0.000208 0.000011 0.001568 7 C 0.000564 0.469861 -0.048735 -0.052626 8 H 0.000112 -0.044257 -0.001320 0.002058 9 C -0.048735 -0.061429 0.000564 0.001205 10 H -0.001320 0.001597 0.000112 -0.000068 11 C 0.391503 0.032022 -0.001850 -0.001022 12 H -0.025701 -0.001022 0.000005 -0.000146 13 H 0.468088 -0.001850 -0.000129 0.000005 14 C -0.001850 5.268637 0.391503 0.395328 15 H -0.000129 0.391503 0.468088 -0.025701 16 H 0.000005 0.395328 -0.025701 0.470250 Mulliken atomic charges: 1 1 C -0.372869 2 H 0.208799 3 H 0.215476 4 C -0.372869 5 H 0.215476 6 H 0.208799 7 C -0.343563 8 H 0.240749 9 C -0.343563 10 H 0.240749 11 C -0.372869 12 H 0.208799 13 H 0.215476 14 C -0.372869 15 H 0.215476 16 H 0.208799 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051407 2 H 0.000000 3 H 0.000000 4 C 0.051407 5 H 0.000000 6 H 0.000000 7 C -0.102813 8 H 0.000000 9 C -0.102813 10 H 0.000000 11 C 0.051407 12 H 0.000000 13 H 0.000000 14 C 0.051407 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.0900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3226 Tot= 0.3226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8514 YY= -43.1628 ZZ= -36.6186 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0262 YY= -4.2852 ZZ= 2.2591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1926 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9551 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9904 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6881 YYYY= -413.1911 ZZZZ= -91.1063 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5189 XXZZ= -71.5764 YYZZ= -74.7512 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285718548459D+02 E-N=-9.950960840648D+02 KE= 2.310840598005D+02 Symmetry A1 KE= 7.417061607301D+01 Symmetry A2 KE= 3.956651767678D+01 Symmetry B1 KE= 4.085523408320D+01 Symmetry B2 KE= 7.649169196748D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026863454 0.033895252 -0.013123201 2 1 -0.005984472 -0.003456437 -0.004273266 3 1 -0.009363506 -0.010676609 -0.007563458 4 6 -0.034792966 0.021587947 -0.019135352 5 1 0.006535284 0.013999720 0.004490994 6 1 0.001339687 0.007911305 0.001279906 7 6 -0.088821974 -0.135493231 -0.034641050 8 1 -0.028601619 -0.043762562 -0.012983250 9 6 0.074529906 0.118043340 0.089212241 10 1 0.024798491 0.039119134 0.027504679 11 6 0.042365196 -0.012342638 -0.009777582 12 1 -0.000623584 -0.007036980 -0.004014190 13 1 -0.005776019 -0.013072696 -0.007390085 14 6 0.034435684 -0.024649942 -0.015789733 15 1 0.010122772 0.011603633 0.004664367 16 1 0.006700574 0.004330762 0.001538982 ------------------------------------------------------------------- Cartesian Forces: Max 0.135493231 RMS 0.038234381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092894399 RMS 0.031561365 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 --- 0.05608 0.01824 0.01921 0.01922 0.03317 Eigenvalues --- 0.03362 0.03884 0.04296 0.05201 0.05207 Eigenvalues --- 0.05215 0.05344 0.00752 0.06104 0.07397 Eigenvalues --- 0.07698 0.07752 0.08066 0.08207 0.08694 Eigenvalues --- 0.08728 0.10219 0.10327 0.12362 0.15989 Eigenvalues --- 0.15997 0.17490 0.21968 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38836 0.41356 Eigenvalues --- 0.42716 0.435831000.000001000.000001000.00000 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 -0.00346 -0.00417 0.57347 -0.06612 -0.00417 R6 R7 R8 R9 R10 1 -0.00346 -0.06612 0.00000 0.06612 0.00000 R11 R12 R13 R14 R15 1 0.06612 0.00346 0.00417 0.00417 0.00346 R16 A1 A2 A3 A4 1 -0.57347 0.02616 -0.00820 0.02759 -0.04199 A5 A6 A7 A8 A9 1 0.02827 -0.11181 -0.04199 -0.00820 -0.11181 A10 A11 A12 A13 A14 1 0.02616 0.02827 0.02759 0.01310 0.00000 A15 A16 A17 A18 A19 1 -0.01310 0.01310 0.00000 -0.01310 -0.02759 A20 A21 A22 A23 A24 1 -0.02827 -0.02616 -0.02827 -0.02759 -0.02616 A25 A26 A27 A28 A29 1 0.11181 0.00820 0.04199 0.11181 0.04199 A30 D1 D2 D3 D4 1 0.00820 -0.00219 0.00000 -0.00924 0.00000 D5 D6 D7 D8 D9 1 0.00219 -0.00705 0.00705 0.00924 0.00000 D10 D11 D12 D13 D14 1 0.01321 0.01309 -0.16960 -0.16973 -0.05633 D15 D16 D17 D18 D19 1 -0.05646 0.05633 0.05646 0.16960 0.16973 D20 D21 D22 D23 D24 1 -0.01321 -0.01309 0.16973 -0.01309 0.16960 D25 D26 D27 D28 D29 1 -0.01321 0.01309 -0.16973 0.01321 -0.16960 D30 D31 D32 D33 D34 1 0.05646 0.05633 -0.05646 -0.05633 0.00000 D35 D36 D37 D38 D39 1 0.00705 0.00924 -0.00924 -0.00219 0.00000 D40 D41 D42 1 -0.00705 0.00000 0.00219 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 -0.00346 0.00000 0.05608 2 R2 -0.00417 -0.00417 0.00000 0.01824 3 R3 0.57347 0.57347 -0.02512 0.01921 4 R4 -0.06612 -0.06612 0.00000 0.01922 5 R5 -0.00417 -0.00417 0.00000 0.03317 6 R6 -0.00346 -0.00346 -0.06451 0.03362 7 R7 -0.06612 -0.06612 0.00000 0.03884 8 R8 0.00000 0.00000 0.06569 0.04296 9 R9 0.06612 0.06612 0.00000 0.05201 10 R10 0.00000 0.00000 0.01077 0.05207 11 R11 0.06612 0.06612 0.00000 0.05215 12 R12 0.00346 0.00346 0.00000 0.05344 13 R13 0.00417 0.00417 0.00000 0.00752 14 R14 0.00417 0.00417 0.00000 0.06104 15 R15 0.00346 0.00346 0.00000 0.07397 16 R16 -0.57347 -0.57347 -0.00272 0.07698 17 A1 0.02616 0.02616 0.00000 0.07752 18 A2 -0.00820 -0.00820 0.00000 0.08066 19 A3 0.02759 0.02759 -0.00548 0.08207 20 A4 -0.04199 -0.04199 0.00000 0.08694 21 A5 0.02827 0.02827 0.00000 0.08728 22 A6 -0.11181 -0.11181 0.00000 0.10219 23 A7 -0.04199 -0.04199 -0.07552 0.10327 24 A8 -0.00820 -0.00820 0.00000 0.12362 25 A9 -0.11181 -0.11181 0.00000 0.15989 26 A10 0.02616 0.02616 0.00000 0.15997 27 A11 0.02827 0.02827 0.00000 0.17490 28 A12 0.02759 0.02759 0.04944 0.21968 29 A13 0.01310 0.01310 0.00000 0.36026 30 A14 0.00000 0.00000 -0.00185 0.36028 31 A15 -0.01310 -0.01310 -0.00261 0.36028 32 A16 0.01310 0.01310 -0.00241 0.36028 33 A17 0.00000 0.00000 0.00000 0.36057 34 A18 -0.01310 -0.01310 -0.00416 0.36059 35 A19 -0.02759 -0.02759 -0.00208 0.36059 36 A20 -0.02827 -0.02827 -0.00045 0.36059 37 A21 -0.02616 -0.02616 -0.01454 0.36367 38 A22 -0.02827 -0.02827 -0.00864 0.36367 39 A23 -0.02759 -0.02759 0.00000 0.38836 40 A24 -0.02616 -0.02616 0.00000 0.41356 41 A25 0.11181 0.11181 0.00000 0.42716 42 A26 0.00820 0.00820 -0.06467 0.43583 43 A27 0.04199 0.04199 0.000001000.00000 44 A28 0.11181 0.11181 0.000001000.00000 45 A29 0.04199 0.04199 0.000001000.00000 46 A30 0.00820 0.00820 0.000001000.00000 47 D1 -0.00219 -0.00219 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00924 -0.00924 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00219 0.00219 0.000001000.00000 52 D6 -0.00705 -0.00705 0.000001000.00000 53 D7 0.00705 0.00705 0.000001000.00000 54 D8 0.00924 0.00924 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01321 0.01321 0.000001000.00000 57 D11 0.01309 0.01309 0.000001000.00000 58 D12 -0.16960 -0.16960 0.000001000.00000 59 D13 -0.16973 -0.16973 0.000001000.00000 60 D14 -0.05633 -0.05633 0.000001000.00000 61 D15 -0.05646 -0.05646 0.000001000.00000 62 D16 0.05633 0.05633 0.000001000.00000 63 D17 0.05646 0.05646 0.000001000.00000 64 D18 0.16960 0.16960 0.000001000.00000 65 D19 0.16973 0.16973 0.000001000.00000 66 D20 -0.01321 -0.01321 0.000001000.00000 67 D21 -0.01309 -0.01309 0.000001000.00000 68 D22 0.16973 0.16973 0.000001000.00000 69 D23 -0.01309 -0.01309 0.000001000.00000 70 D24 0.16960 0.16960 0.000001000.00000 71 D25 -0.01321 -0.01321 0.000001000.00000 72 D26 0.01309 0.01309 0.000001000.00000 73 D27 -0.16973 -0.16973 0.000001000.00000 74 D28 0.01321 0.01321 0.000001000.00000 75 D29 -0.16960 -0.16960 0.000001000.00000 76 D30 0.05646 0.05646 0.000001000.00000 77 D31 0.05633 0.05633 0.000001000.00000 78 D32 -0.05646 -0.05646 0.000001000.00000 79 D33 -0.05633 -0.05633 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00705 0.00705 0.000001000.00000 82 D36 0.00924 0.00924 0.000001000.00000 83 D37 -0.00924 -0.00924 0.000001000.00000 84 D38 -0.00219 -0.00219 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00705 -0.00705 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00219 0.00219 0.000001000.00000 RFO step: Lambda0=5.608264763D-02 Lambda=-1.07182603D-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)= 0.05229752 RMS(Int)= 0.00114523 Iteration 2 RMS(Cart)= 0.00152837 RMS(Int)= 0.00023699 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00023698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04037 -0.00401 0.00000 -0.00162 -0.00162 2.03876 R2 2.03989 -0.00467 0.00000 -0.00189 -0.00189 2.03800 R3 4.51518 0.09289 0.00000 0.11472 0.11472 4.62990 R4 2.66957 -0.06467 0.00000 -0.02237 -0.02272 2.64685 R5 2.03989 -0.00467 0.00000 -0.00189 -0.00189 2.03800 R6 2.04037 -0.00401 0.00000 -0.00162 -0.00162 2.03876 R7 2.66957 -0.06467 0.00000 -0.02237 -0.02272 2.64685 R8 2.03512 -0.02392 0.00000 -0.00973 -0.00973 2.02540 R9 2.66957 -0.06467 0.00000 -0.02322 -0.02272 2.64685 R10 2.03512 -0.02392 0.00000 -0.00973 -0.00973 2.02540 R11 2.66957 -0.06467 0.00000 -0.02322 -0.02272 2.64685 R12 2.04037 -0.00401 0.00000 -0.00166 -0.00162 2.03876 R13 2.03989 -0.00467 0.00000 -0.00194 -0.00189 2.03800 R14 2.03989 -0.00467 0.00000 -0.00194 -0.00189 2.03800 R15 2.04037 -0.00401 0.00000 -0.00166 -0.00162 2.03876 R16 4.51518 0.09289 0.00000 0.12214 0.11472 4.62990 A1 1.98237 0.01072 0.00000 0.00617 0.00602 1.98838 A2 1.92200 -0.04784 0.00000 -0.04063 -0.04059 1.88141 A3 2.08440 -0.00780 0.00000 -0.00651 -0.00586 2.07854 A4 1.81143 0.01085 0.00000 0.00838 0.00861 1.82004 A5 2.10224 -0.00504 0.00000 -0.00414 -0.00459 2.09764 A6 1.43448 0.03930 0.00000 0.04009 0.03967 1.47415 A7 1.81143 0.01085 0.00000 0.00838 0.00861 1.82004 A8 1.92200 -0.04784 0.00000 -0.04063 -0.04059 1.88141 A9 1.43448 0.03930 0.00000 0.04009 0.03967 1.47415 A10 1.98237 0.01072 0.00000 0.00617 0.00602 1.98838 A11 2.10224 -0.00504 0.00000 -0.00414 -0.00459 2.09764 A12 2.08440 -0.00780 0.00000 -0.00651 -0.00586 2.07854 A13 2.05278 -0.02294 0.00000 -0.01119 -0.01142 2.04137 A14 2.17748 0.04549 0.00000 0.02175 0.02191 2.19939 A15 2.05278 -0.02294 0.00000 -0.01102 -0.01142 2.04137 A16 2.05278 -0.02294 0.00000 -0.01119 -0.01142 2.04137 A17 2.17748 0.04549 0.00000 0.02175 0.02191 2.19939 A18 2.05278 -0.02294 0.00000 -0.01102 -0.01142 2.04137 A19 2.08440 -0.00780 0.00000 -0.00615 -0.00586 2.07854 A20 2.10224 -0.00504 0.00000 -0.00378 -0.00459 2.09764 A21 1.98237 0.01072 0.00000 0.00651 0.00602 1.98838 A22 2.10224 -0.00504 0.00000 -0.00378 -0.00459 2.09764 A23 2.08440 -0.00780 0.00000 -0.00615 -0.00586 2.07854 A24 1.98237 0.01072 0.00000 0.00651 0.00602 1.98838 A25 1.43448 0.03930 0.00000 0.03865 0.03967 1.47415 A26 1.92200 -0.04784 0.00000 -0.04073 -0.04059 1.88141 A27 1.81143 0.01085 0.00000 0.00783 0.00861 1.82004 A28 1.43448 0.03930 0.00000 0.03865 0.03967 1.47415 A29 1.81143 0.01085 0.00000 0.00783 0.00861 1.82004 A30 1.92200 -0.04784 0.00000 -0.04073 -0.04059 1.88141 D1 -2.12775 0.00571 0.00000 0.00881 0.00867 -2.11908 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.06906 0.00308 0.00000 0.00504 0.00457 2.07363 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12775 -0.00571 0.00000 -0.00881 -0.00867 2.11908 D6 -2.08637 -0.00263 0.00000 -0.00377 -0.00410 -2.09047 D7 2.08637 0.00263 0.00000 0.00377 0.00410 2.09047 D8 -2.06906 -0.00308 0.00000 -0.00504 -0.00457 -2.07363 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.09814 -0.00378 0.00000 -0.01584 -0.01576 3.08238 D11 -0.06185 -0.03049 0.00000 -0.04691 -0.04868 -0.11053 D12 0.48338 -0.00237 0.00000 -0.00807 -0.00816 0.47522 D13 -2.67661 -0.02907 0.00000 -0.03914 -0.04109 -2.71769 D14 -1.28714 -0.03754 0.00000 -0.04081 -0.04083 -1.32797 D15 1.83606 -0.06425 0.00000 -0.07188 -0.07376 1.76230 D16 1.28714 0.03754 0.00000 0.04081 0.04083 1.32797 D17 -1.83606 0.06425 0.00000 0.07188 0.07376 -1.76230 D18 -0.48338 0.00237 0.00000 0.00807 0.00816 -0.47522 D19 2.67661 0.02907 0.00000 0.03914 0.04109 2.71769 D20 -3.09814 0.00378 0.00000 0.01584 0.01576 -3.08238 D21 0.06185 0.03049 0.00000 0.04691 0.04868 0.11053 D22 -2.67661 -0.02907 0.00000 -0.04134 -0.04109 -2.71769 D23 -0.06185 -0.03049 0.00000 -0.04674 -0.04868 -0.11053 D24 0.48338 -0.00237 0.00000 -0.01026 -0.00816 0.47522 D25 3.09814 -0.00378 0.00000 -0.01567 -0.01576 3.08238 D26 0.06185 0.03049 0.00000 0.04674 0.04868 0.11053 D27 2.67661 0.02907 0.00000 0.04134 0.04109 2.71769 D28 -3.09814 0.00378 0.00000 0.01567 0.01576 -3.08238 D29 -0.48338 0.00237 0.00000 0.01026 0.00816 -0.47522 D30 1.83606 -0.06425 0.00000 -0.07261 -0.07376 1.76230 D31 -1.28714 -0.03754 0.00000 -0.04154 -0.04083 -1.32797 D32 -1.83606 0.06425 0.00000 0.07261 0.07376 -1.76230 D33 1.28714 0.03754 0.00000 0.04154 0.04083 1.32797 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.08637 -0.00263 0.00000 -0.00386 -0.00410 -2.09047 D36 2.06906 0.00308 0.00000 0.00492 0.00457 2.07363 D37 -2.06906 -0.00308 0.00000 -0.00492 -0.00457 -2.07363 D38 2.12775 -0.00571 0.00000 -0.00878 -0.00867 2.11908 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.08637 0.00263 0.00000 0.00386 0.00410 2.09047 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.12775 0.00571 0.00000 0.00878 0.00867 -2.11908 Item Value Threshold Converged? Maximum Force 0.092894 0.000450 NO RMS Force 0.031561 0.000300 NO Maximum Displacement 0.217528 0.001800 NO RMS Displacement 0.052481 0.001200 NO Predicted change in Energy=-7.906047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258148 0.350504 0.123108 2 1 0 0.209941 0.280231 1.198600 3 1 0 1.253955 0.246846 -0.277777 4 6 0 -0.969351 -1.554683 -0.807581 5 1 0 -0.240105 -2.072067 -1.410572 6 1 0 -1.347972 -2.137788 0.017391 7 6 0 -1.788320 -0.573379 -1.380429 8 1 0 -1.399586 -0.053046 -2.233002 9 6 0 -0.696252 1.121607 -0.552424 10 1 0 -0.583592 1.213450 -1.614315 11 6 0 -1.815918 1.735776 0.022874 12 1 0 -1.934138 1.712263 1.094983 13 1 0 -2.263977 2.596476 -0.447789 14 6 0 -3.043417 -0.169412 -0.907815 15 1 0 -3.758036 0.277563 -1.580584 16 1 0 -3.492051 -0.705756 -0.086226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078863 0.000000 3 H 1.078464 1.808527 0.000000 4 C 2.450035 2.963511 2.910204 0.000000 5 H 2.910204 3.541698 2.982079 1.078464 0.000000 6 H 2.963511 3.109527 3.541698 1.078863 1.808527 7 C 2.702261 3.372400 3.338270 1.400651 2.154982 8 H 2.908984 3.804936 3.309701 2.114673 2.469258 9 C 1.400651 2.143638 2.154982 2.702261 3.338270 10 H 2.114673 3.068075 2.469258 2.908984 3.309701 11 C 2.496152 2.757725 3.425117 3.497635 4.363213 12 H 2.757725 2.580412 3.767738 3.901730 4.844451 13 H 3.425117 3.767738 4.233853 4.363213 5.178639 14 C 3.497635 3.901730 4.363213 2.496152 3.425117 15 H 4.363213 4.844451 5.178639 3.425117 4.233853 16 H 3.901730 4.040753 4.844451 2.757725 3.767738 6 7 8 9 10 6 H 0.000000 7 C 2.143638 0.000000 8 H 3.068075 1.071794 0.000000 9 C 3.372400 2.179721 2.167679 0.000000 10 H 3.804936 2.167679 1.628690 1.071794 0.000000 11 C 3.901730 2.702261 2.908984 1.400651 2.114673 12 H 4.040753 3.372400 3.804936 2.143638 3.068075 13 H 4.844451 3.338270 3.309701 2.154982 2.469258 14 C 2.757725 1.400651 2.114673 2.702261 2.908984 15 H 3.767738 2.154982 2.469258 3.338270 3.309701 16 H 2.580412 2.143638 3.068075 3.372400 3.804936 11 12 13 14 15 11 C 0.000000 12 H 1.078863 0.000000 13 H 1.078464 1.808527 0.000000 14 C 2.450035 2.963511 2.910204 0.000000 15 H 2.910204 3.541698 2.982079 1.078464 0.000000 16 H 2.963511 3.109527 3.541698 1.078863 1.808527 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 1.248076 1.225018 0.195349 2 1 0 1.290206 1.554764 1.221720 3 1 0 2.116926 1.491040 -0.385527 4 6 0 1.248076 -1.225018 0.195349 5 1 0 2.116926 -1.491040 -0.385527 6 1 0 1.290206 -1.554764 1.221720 7 6 0 0.000000 -1.089860 -0.425828 8 1 0 0.000000 -0.814345 -1.461605 9 6 0 0.000000 1.089860 -0.425828 10 1 0 0.000000 0.814345 -1.461605 11 6 0 -1.248076 1.225018 0.195349 12 1 0 -1.290206 1.554764 1.221720 13 1 0 -2.116926 1.491040 -0.385527 14 6 0 -1.248076 -1.225018 0.195349 15 1 0 -2.116926 -1.491040 -0.385527 16 1 0 -1.290206 -1.554764 1.221720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3324563 3.6704945 2.2958333 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 225.9990635735 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) = -231.504222722 A.U. after 12 cycles Convg = 0.2354D-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 -0.024381889 0.023298144 -0.009211580 2 1 -0.004376008 -0.004054346 -0.003446900 3 1 -0.008382127 -0.010519426 -0.007013884 4 6 -0.026788950 0.019562173 -0.011036612 5 1 0.006692320 0.012877449 0.004415553 6 1 0.002291997 0.006294988 0.001608777 7 6 -0.056929361 -0.086518080 -0.017715887 8 1 -0.012095695 -0.018728309 -0.008545166 9 6 0.045808197 0.072939701 0.060179664 10 1 0.011822218 0.018394407 0.009589380 11 6 0.031386063 -0.013949331 -0.006516477 12 1 -0.001842661 -0.005746371 -0.003324471 13 1 -0.006041448 -0.012082768 -0.006900765 14 6 0.028979002 -0.017685302 -0.008341509 15 1 0.009032999 0.011314107 0.004528671 16 1 0.004825344 0.004602963 0.001731207 ------------------------------------------------------------------- Cartesian Forces: Max 0.086518080 RMS 0.024672595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043903417 RMS 0.017669011 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 0.01926 0.02069 0.03283 Eigenvalues --- 0.03520 0.04189 0.05403 0.05439 0.05467 Eigenvalues --- 0.05560 0.00705 0.06123 0.07327 0.07342 Eigenvalues --- 0.07861 0.07880 0.07912 0.08378 0.08411 Eigenvalues --- 0.08516 0.10249 0.12231 0.15972 0.15979 Eigenvalues --- 0.17270 0.17657 0.34174 0.36026 0.36028 Eigenvalues --- 0.36028 0.36029 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.39083 0.40765 0.41466 Eigenvalues --- 0.42803 0.561861000.000001000.000001000.00000 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 -0.00346 -0.00417 0.57441 -0.06614 -0.00417 R6 R7 R8 R9 R10 1 -0.00346 -0.06614 0.00000 0.06614 0.00000 R11 R12 R13 R14 R15 1 0.06614 0.00346 0.00417 0.00417 0.00346 R16 A1 A2 A3 A4 1 -0.57441 0.02598 -0.00801 0.02652 -0.04366 A5 A6 A7 A8 A9 1 0.03147 -0.11144 -0.04366 -0.00801 -0.11144 A10 A11 A12 A13 A14 1 0.02598 0.03147 0.02652 0.01298 0.00000 A15 A16 A17 A18 A19 1 -0.01298 0.01298 0.00000 -0.01298 -0.02652 A20 A21 A22 A23 A24 1 -0.03147 -0.02598 -0.03147 -0.02652 -0.02598 A25 A26 A27 A28 A29 1 0.11144 0.00801 0.04366 0.11144 0.04366 A30 D1 D2 D3 D4 1 0.00801 -0.00299 0.00000 -0.00750 0.00000 D5 D6 D7 D8 D9 1 0.00299 -0.00451 0.00451 0.00750 0.00000 D10 D11 D12 D13 D14 1 0.01348 0.01314 -0.16878 -0.16912 -0.05538 D15 D16 D17 D18 D19 1 -0.05572 0.05538 0.05572 0.16878 0.16912 D20 D21 D22 D23 D24 1 -0.01348 -0.01314 0.16912 -0.01314 0.16878 D25 D26 D27 D28 D29 1 -0.01348 0.01314 -0.16912 0.01348 -0.16878 D30 D31 D32 D33 D34 1 0.05572 0.05538 -0.05572 -0.05538 0.00000 D35 D36 D37 D38 D39 1 0.00451 0.00750 -0.00750 -0.00299 0.00000 D40 D41 D42 1 -0.00451 0.00000 0.00299 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 -0.00346 0.00000 0.05621 2 R2 -0.00417 -0.00417 0.00000 0.01834 3 R3 0.57441 0.57441 0.00000 0.01926 4 R4 -0.06614 -0.06614 0.00308 0.02069 5 R5 -0.00417 -0.00417 0.00000 0.03283 6 R6 -0.00346 -0.00346 -0.01448 0.03520 7 R7 -0.06614 -0.06614 0.00000 0.04189 8 R8 0.00000 0.00000 0.01384 0.05403 9 R9 0.06614 0.06614 0.00000 0.05439 10 R10 0.00000 0.00000 0.00000 0.05467 11 R11 0.06614 0.06614 0.00000 0.05560 12 R12 0.00346 0.00346 0.00000 0.00705 13 R13 0.00417 0.00417 0.00000 0.06123 14 R14 0.00417 0.00417 0.00000 0.07327 15 R15 0.00346 0.00346 0.00409 0.07342 16 R16 -0.57441 -0.57441 -0.00633 0.07861 17 A1 0.02598 0.02598 0.00000 0.07880 18 A2 -0.00801 -0.00801 0.00000 0.07912 19 A3 0.02652 0.02652 0.00000 0.08378 20 A4 -0.04366 -0.04366 -0.00823 0.08411 21 A5 0.03147 0.03147 0.00000 0.08516 22 A6 -0.11144 -0.11144 0.00000 0.10249 23 A7 -0.04366 -0.04366 0.00000 0.12231 24 A8 -0.00801 -0.00801 0.00000 0.15972 25 A9 -0.11144 -0.11144 0.00000 0.15979 26 A10 0.02598 0.02598 -0.02513 0.17270 27 A11 0.03147 0.03147 0.00000 0.17657 28 A12 0.02652 0.02652 0.01376 0.34174 29 A13 0.01298 0.01298 0.00000 0.36026 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.01298 -0.01298 0.00000 0.36028 32 A16 0.01298 0.01298 -0.00292 0.36029 33 A17 0.00000 0.00000 0.00000 0.36057 34 A18 -0.01298 -0.01298 -0.00400 0.36059 35 A19 -0.02652 -0.02652 0.00000 0.36059 36 A20 -0.03147 -0.03147 0.00000 0.36059 37 A21 -0.02598 -0.02598 0.00000 0.36367 38 A22 -0.03147 -0.03147 0.00000 0.39083 39 A23 -0.02652 -0.02652 -0.00958 0.40765 40 A24 -0.02598 -0.02598 0.00000 0.41466 41 A25 0.11144 0.11144 0.00000 0.42803 42 A26 0.00801 0.00801 -0.07346 0.56186 43 A27 0.04366 0.04366 0.000001000.00000 44 A28 0.11144 0.11144 0.000001000.00000 45 A29 0.04366 0.04366 0.000001000.00000 46 A30 0.00801 0.00801 0.000001000.00000 47 D1 -0.00299 -0.00299 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00750 -0.00750 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00299 0.00299 0.000001000.00000 52 D6 -0.00451 -0.00451 0.000001000.00000 53 D7 0.00451 0.00451 0.000001000.00000 54 D8 0.00750 0.00750 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01348 0.01348 0.000001000.00000 57 D11 0.01314 0.01314 0.000001000.00000 58 D12 -0.16878 -0.16878 0.000001000.00000 59 D13 -0.16912 -0.16912 0.000001000.00000 60 D14 -0.05538 -0.05538 0.000001000.00000 61 D15 -0.05572 -0.05572 0.000001000.00000 62 D16 0.05538 0.05538 0.000001000.00000 63 D17 0.05572 0.05572 0.000001000.00000 64 D18 0.16878 0.16878 0.000001000.00000 65 D19 0.16912 0.16912 0.000001000.00000 66 D20 -0.01348 -0.01348 0.000001000.00000 67 D21 -0.01314 -0.01314 0.000001000.00000 68 D22 0.16912 0.16912 0.000001000.00000 69 D23 -0.01314 -0.01314 0.000001000.00000 70 D24 0.16878 0.16878 0.000001000.00000 71 D25 -0.01348 -0.01348 0.000001000.00000 72 D26 0.01314 0.01314 0.000001000.00000 73 D27 -0.16912 -0.16912 0.000001000.00000 74 D28 0.01348 0.01348 0.000001000.00000 75 D29 -0.16878 -0.16878 0.000001000.00000 76 D30 0.05572 0.05572 0.000001000.00000 77 D31 0.05538 0.05538 0.000001000.00000 78 D32 -0.05572 -0.05572 0.000001000.00000 79 D33 -0.05538 -0.05538 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00451 0.00451 0.000001000.00000 82 D36 0.00750 0.00750 0.000001000.00000 83 D37 -0.00750 -0.00750 0.000001000.00000 84 D38 -0.00299 -0.00299 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00451 -0.00451 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00299 0.00299 0.000001000.00000 RFO step: Lambda0=5.621257882D-02 Lambda=-2.10433184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.03696881 RMS(Int)= 0.00120763 Iteration 2 RMS(Cart)= 0.00128671 RMS(Int)= 0.00050289 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00050288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03876 -0.00298 0.00000 -0.00256 -0.00256 2.03619 R2 2.03800 -0.00412 0.00000 -0.00437 -0.00437 2.03364 R3 4.62990 0.04390 0.00000 -0.00615 -0.00615 4.62374 R4 2.64685 -0.04383 0.00000 -0.02756 -0.02733 2.61952 R5 2.03800 -0.00412 0.00000 -0.00437 -0.00437 2.03364 R6 2.03876 -0.00298 0.00000 -0.00256 -0.00256 2.03619 R7 2.64685 -0.04383 0.00000 -0.02756 -0.02733 2.61952 R8 2.02540 -0.00668 0.00000 0.00817 0.00817 2.03357 R9 2.64685 -0.04383 0.00000 -0.02694 -0.02733 2.61952 R10 2.02540 -0.00668 0.00000 0.00817 0.00817 2.03357 R11 2.64685 -0.04383 0.00000 -0.02694 -0.02733 2.61952 R12 2.03876 -0.00298 0.00000 -0.00253 -0.00256 2.03619 R13 2.03800 -0.00412 0.00000 -0.00433 -0.00437 2.03364 R14 2.03800 -0.00412 0.00000 -0.00433 -0.00437 2.03364 R15 2.03876 -0.00298 0.00000 -0.00253 -0.00256 2.03619 R16 4.62990 0.04390 0.00000 -0.01149 -0.00615 4.62374 A1 1.98838 0.00703 0.00000 0.01213 0.01116 1.99954 A2 1.88141 -0.02722 0.00000 -0.03676 -0.03726 1.84414 A3 2.07854 -0.00299 0.00000 0.00286 0.00294 2.08148 A4 1.82004 0.00324 0.00000 -0.03158 -0.03243 1.78760 A5 2.09764 -0.00262 0.00000 0.00341 0.00354 2.10119 A6 1.47415 0.02016 0.00000 0.03239 0.03369 1.50784 A7 1.82004 0.00324 0.00000 -0.03158 -0.03243 1.78760 A8 1.88141 -0.02722 0.00000 -0.03676 -0.03726 1.84414 A9 1.47415 0.02016 0.00000 0.03239 0.03369 1.50784 A10 1.98838 0.00703 0.00000 0.01213 0.01116 1.99954 A11 2.09764 -0.00262 0.00000 0.00341 0.00354 2.10119 A12 2.07854 -0.00299 0.00000 0.00286 0.00294 2.08148 A13 2.04137 -0.00746 0.00000 0.01259 0.01193 2.05329 A14 2.19939 0.01416 0.00000 -0.02818 -0.02918 2.17021 A15 2.04137 -0.00746 0.00000 0.01247 0.01193 2.05329 A16 2.04137 -0.00746 0.00000 0.01259 0.01193 2.05329 A17 2.19939 0.01416 0.00000 -0.02818 -0.02918 2.17021 A18 2.04137 -0.00746 0.00000 0.01247 0.01193 2.05329 A19 2.07854 -0.00299 0.00000 0.00262 0.00294 2.08148 A20 2.09764 -0.00262 0.00000 0.00311 0.00354 2.10119 A21 1.98838 0.00703 0.00000 0.01189 0.01116 1.99954 A22 2.09764 -0.00262 0.00000 0.00311 0.00354 2.10119 A23 2.07854 -0.00299 0.00000 0.00262 0.00294 2.08148 A24 1.98838 0.00703 0.00000 0.01189 0.01116 1.99954 A25 1.47415 0.02016 0.00000 0.03342 0.03369 1.50784 A26 1.88141 -0.02722 0.00000 -0.03668 -0.03726 1.84414 A27 1.82004 0.00324 0.00000 -0.03117 -0.03243 1.78760 A28 1.47415 0.02016 0.00000 0.03342 0.03369 1.50784 A29 1.82004 0.00324 0.00000 -0.03117 -0.03243 1.78760 A30 1.88141 -0.02722 0.00000 -0.03668 -0.03726 1.84414 D1 -2.11908 0.00358 0.00000 0.02088 0.02022 -2.09886 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.07363 0.00137 0.00000 0.01073 0.01035 2.08398 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.11908 -0.00358 0.00000 -0.02088 -0.02022 2.09886 D6 -2.09047 -0.00220 0.00000 -0.01015 -0.00987 -2.10034 D7 2.09047 0.00220 0.00000 0.01015 0.00987 2.10034 D8 -2.07363 -0.00137 0.00000 -0.01073 -0.01035 -2.08398 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.08238 0.00149 0.00000 0.02517 0.02496 3.10734 D11 -0.11053 -0.01702 0.00000 -0.04939 -0.04807 -0.15860 D12 0.47522 -0.00355 0.00000 -0.01668 -0.01661 0.45860 D13 -2.71769 -0.02206 0.00000 -0.09124 -0.08965 -2.80734 D14 -1.32797 -0.01880 0.00000 0.00112 0.00124 -1.32674 D15 1.76230 -0.03731 0.00000 -0.07344 -0.07180 1.69051 D16 1.32797 0.01880 0.00000 -0.00112 -0.00124 1.32674 D17 -1.76230 0.03731 0.00000 0.07344 0.07180 -1.69051 D18 -0.47522 0.00355 0.00000 0.01668 0.01661 -0.45860 D19 2.71769 0.02206 0.00000 0.09124 0.08965 2.80734 D20 -3.08238 -0.00149 0.00000 -0.02517 -0.02496 -3.10734 D21 0.11053 0.01702 0.00000 0.04939 0.04807 0.15860 D22 -2.71769 -0.02206 0.00000 -0.08967 -0.08965 -2.80734 D23 -0.11053 -0.01702 0.00000 -0.04951 -0.04807 -0.15860 D24 0.47522 -0.00355 0.00000 -0.01511 -0.01661 0.45860 D25 3.08238 0.00149 0.00000 0.02504 0.02496 3.10734 D26 0.11053 0.01702 0.00000 0.04951 0.04807 0.15860 D27 2.71769 0.02206 0.00000 0.08967 0.08965 2.80734 D28 -3.08238 -0.00149 0.00000 -0.02504 -0.02496 -3.10734 D29 -0.47522 0.00355 0.00000 0.01511 0.01661 -0.45860 D30 1.76230 -0.03731 0.00000 -0.07292 -0.07180 1.69051 D31 -1.32797 -0.01880 0.00000 0.00164 0.00124 -1.32674 D32 -1.76230 0.03731 0.00000 0.07292 0.07180 -1.69051 D33 1.32797 0.01880 0.00000 -0.00164 -0.00124 1.32674 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09047 -0.00220 0.00000 -0.01011 -0.00987 -2.10034 D36 2.07363 0.00137 0.00000 0.01080 0.01035 2.08398 D37 -2.07363 -0.00137 0.00000 -0.01080 -0.01035 -2.08398 D38 2.11908 -0.00358 0.00000 -0.02091 -0.02022 2.09886 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09047 0.00220 0.00000 0.01011 0.00987 2.10034 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.11908 0.00358 0.00000 0.02091 0.02022 -2.09886 Item Value Threshold Converged? Maximum Force 0.043903 0.000450 NO RMS Force 0.017669 0.000300 NO Maximum Displacement 0.106049 0.001800 NO RMS Displacement 0.037336 0.001200 NO Predicted change in Energy=-2.696504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239493 0.362293 0.119296 2 1 0 0.161187 0.264037 1.189452 3 1 0 1.230623 0.212745 -0.272372 4 6 0 -0.986375 -1.540363 -0.810157 5 1 0 -0.227210 -2.049940 -1.377700 6 1 0 -1.356150 -2.091004 0.039008 7 6 0 -1.806078 -0.602745 -1.418825 8 1 0 -1.422492 -0.091053 -2.284312 9 6 0 -0.667599 1.164276 -0.555631 10 1 0 -0.545853 1.269569 -1.619644 11 6 0 -1.797688 1.722928 0.020845 12 1 0 -1.929896 1.660673 1.088396 13 1 0 -2.286901 2.562103 -0.442364 14 6 0 -3.023556 -0.179728 -0.908607 15 1 0 -3.744734 0.299418 -1.547692 16 1 0 -3.447233 -0.694368 -0.062048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077507 0.000000 3 H 1.076154 1.811976 0.000000 4 C 2.446780 2.927659 2.877095 0.000000 5 H 2.877095 3.477875 2.909772 1.076154 0.000000 6 H 2.927659 3.028540 3.477875 1.077507 1.811976 7 C 2.735228 3.380022 3.346779 1.386188 2.142170 8 H 2.957202 3.834209 3.343533 2.112777 2.467363 9 C 1.386188 2.131344 2.142170 2.735228 3.346779 10 H 2.112777 3.066271 2.467363 2.957202 3.343533 11 C 2.451759 2.707618 3.396659 3.463792 4.319359 12 H 2.707618 2.516631 3.733238 3.839448 4.769636 13 H 3.396659 3.733238 4.233362 4.319359 5.136937 14 C 3.463792 3.839448 4.319359 2.451759 3.396659 15 H 4.319359 4.769636 5.136937 3.396659 4.233362 16 H 3.839448 3.937700 4.769636 2.707618 3.733238 6 7 8 9 10 6 H 0.000000 7 C 2.131344 0.000000 8 H 3.066271 1.076119 0.000000 9 C 3.380022 2.272356 2.265845 0.000000 10 H 3.834209 2.265845 1.749735 1.076119 0.000000 11 C 3.839448 2.735228 2.957202 1.386188 2.112777 12 H 3.937700 3.380022 3.834209 2.131344 3.066271 13 H 4.769636 3.346779 3.343533 2.142170 2.467363 14 C 2.707618 1.386188 2.112777 2.735228 2.957202 15 H 3.733238 2.142170 2.467363 3.346779 3.343533 16 H 2.516631 2.131344 3.066271 3.380022 3.834209 11 12 13 14 15 11 C 0.000000 12 H 1.077507 0.000000 13 H 1.076154 1.811976 0.000000 14 C 2.446780 2.927659 2.877095 0.000000 15 H 2.877095 3.477875 2.909772 1.076154 0.000000 16 H 2.927659 3.028540 3.477875 1.077507 1.811976 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 -1.225880 1.223390 -0.198853 2 1 0 -1.258315 1.514270 -1.235847 3 1 0 -2.116681 1.454886 0.358812 4 6 0 -1.225880 -1.223390 -0.198853 5 1 0 -2.116681 -1.454886 0.358812 6 1 0 -1.258315 -1.514270 -1.235847 7 6 0 0.000000 -1.136178 0.442342 8 1 0 0.000000 -0.874868 1.486253 9 6 0 0.000000 1.136178 0.442342 10 1 0 0.000000 0.874868 1.486253 11 6 0 1.225880 1.223390 -0.198853 12 1 0 1.258315 1.514270 -1.235847 13 1 0 2.116681 1.454886 0.358812 14 6 0 1.225880 -1.223390 -0.198853 15 1 0 2.116681 -1.454886 0.358812 16 1 0 1.258315 -1.514270 -1.235847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4216221 3.6134339 2.3106202 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 226.4757036826 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) = -231.532717998 A.U. after 12 cycles Convg = 0.2491D-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 -0.014034935 0.011492614 -0.008458127 2 1 -0.003175099 -0.003291223 -0.002749741 3 1 -0.006204644 -0.008817408 -0.005536238 4 6 -0.012724479 0.013526559 -0.007464540 5 1 0.005888002 0.009951449 0.003632398 6 1 0.002030033 0.004787603 0.001196787 7 6 -0.041182635 -0.062571093 -0.012594694 8 1 -0.010202239 -0.015639911 -0.005042179 9 6 0.033041035 0.052630611 0.043681646 10 1 0.009025287 0.014202911 0.009536120 11 6 0.016508014 -0.008907054 -0.006982076 12 1 -0.001642713 -0.004314705 -0.002675685 13 1 -0.005399580 -0.009355111 -0.005497332 14 6 0.017818470 -0.006873110 -0.005988488 15 1 0.006693066 0.009413746 0.003671305 16 1 0.003562419 0.003764121 0.001270843 ------------------------------------------------------------------- Cartesian Forces: Max 0.062571093 RMS 0.017435393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029196917 RMS 0.012542652 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 --- 0.05580 0.01369 0.01839 0.01950 0.02439 Eigenvalues --- 0.03385 0.04307 0.05301 0.00676 0.05608 Eigenvalues --- 0.05686 0.05728 0.06194 0.07367 0.07572 Eigenvalues --- 0.07827 0.07873 0.08012 0.08202 0.08338 Eigenvalues --- 0.08356 0.10160 0.12342 0.15869 0.15872 Eigenvalues --- 0.16277 0.17559 0.33822 0.36023 0.36026 Eigenvalues --- 0.36028 0.36028 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.39184 0.40004 0.41387 Eigenvalues --- 0.42858 0.546221000.000001000.000001000.00000 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 -0.00346 -0.00417 0.57312 -0.06597 -0.00417 R6 R7 R8 R9 R10 1 -0.00346 -0.06597 0.00000 0.06597 0.00000 R11 R12 R13 R14 R15 1 0.06597 0.00346 0.00417 0.00417 0.00346 R16 A1 A2 A3 A4 1 -0.57312 0.02341 -0.00923 0.02428 -0.04210 A5 A6 A7 A8 A9 1 0.02992 -0.11120 -0.04210 -0.00923 -0.11120 A10 A11 A12 A13 A14 1 0.02341 0.02992 0.02428 0.01291 0.00000 A15 A16 A17 A18 A19 1 -0.01291 0.01291 0.00000 -0.01291 -0.02428 A20 A21 A22 A23 A24 1 -0.02992 -0.02341 -0.02992 -0.02428 -0.02341 A25 A26 A27 A28 A29 1 0.11120 0.00923 0.04210 0.11120 0.04210 A30 D1 D2 D3 D4 1 0.00923 -0.00327 0.00000 -0.00733 0.00000 D5 D6 D7 D8 D9 1 0.00327 -0.00406 0.00406 0.00733 0.00000 D10 D11 D12 D13 D14 1 0.01368 0.01284 -0.16963 -0.17047 -0.05743 D15 D16 D17 D18 D19 1 -0.05828 0.05743 0.05828 0.16963 0.17047 D20 D21 D22 D23 D24 1 -0.01368 -0.01284 0.17047 -0.01284 0.16963 D25 D26 D27 D28 D29 1 -0.01368 0.01284 -0.17047 0.01368 -0.16963 D30 D31 D32 D33 D34 1 0.05828 0.05743 -0.05828 -0.05743 0.00000 D35 D36 D37 D38 D39 1 0.00406 0.00733 -0.00733 -0.00327 0.00000 D40 D41 D42 1 -0.00406 0.00000 0.00327 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 -0.00346 0.00000 0.05580 2 R2 -0.00417 -0.00417 -0.01943 0.01369 3 R3 0.57312 0.57312 0.00000 0.01839 4 R4 -0.06597 -0.06597 0.00000 0.01950 5 R5 -0.00417 -0.00417 0.00998 0.02439 6 R6 -0.00346 -0.00346 0.00000 0.03385 7 R7 -0.06597 -0.06597 0.00000 0.04307 8 R8 0.00000 0.00000 0.01007 0.05301 9 R9 0.06597 0.06597 0.00000 0.00676 10 R10 0.00000 0.00000 0.00000 0.05608 11 R11 0.06597 0.06597 0.00000 0.05686 12 R12 0.00346 0.00346 0.00000 0.05728 13 R13 0.00417 0.00417 0.00000 0.06194 14 R14 0.00417 0.00417 0.00000 0.07367 15 R15 0.00346 0.00346 0.00088 0.07572 16 R16 -0.57312 -0.57312 0.00000 0.07827 17 A1 0.02341 0.02341 0.00722 0.07873 18 A2 -0.00923 -0.00923 0.00000 0.08012 19 A3 0.02428 0.02428 0.00000 0.08202 20 A4 -0.04210 -0.04210 -0.00095 0.08338 21 A5 0.02992 0.02992 0.00000 0.08356 22 A6 -0.11120 -0.11120 0.00000 0.10160 23 A7 -0.04210 -0.04210 0.00000 0.12342 24 A8 -0.00923 -0.00923 0.00000 0.15869 25 A9 -0.11120 -0.11120 0.00000 0.15872 26 A10 0.02341 0.02341 -0.01888 0.16277 27 A11 0.02992 0.02992 0.00000 0.17559 28 A12 0.02428 0.02428 0.01078 0.33822 29 A13 0.01291 0.01291 -0.00197 0.36023 30 A14 0.00000 0.00000 0.00000 0.36026 31 A15 -0.01291 -0.01291 0.00000 0.36028 32 A16 0.01291 0.01291 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36057 34 A18 -0.01291 -0.01291 0.00000 0.36059 35 A19 -0.02428 -0.02428 0.00000 0.36059 36 A20 -0.02992 -0.02992 -0.00237 0.36063 37 A21 -0.02341 -0.02341 0.00000 0.36367 38 A22 -0.02992 -0.02992 0.00000 0.39184 39 A23 -0.02428 -0.02428 -0.00132 0.40004 40 A24 -0.02341 -0.02341 0.00000 0.41387 41 A25 0.11120 0.11120 0.00000 0.42858 42 A26 0.00923 0.00923 -0.04842 0.54622 43 A27 0.04210 0.04210 0.000001000.00000 44 A28 0.11120 0.11120 0.000001000.00000 45 A29 0.04210 0.04210 0.000001000.00000 46 A30 0.00923 0.00923 0.000001000.00000 47 D1 -0.00327 -0.00327 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00733 -0.00733 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00327 0.00327 0.000001000.00000 52 D6 -0.00406 -0.00406 0.000001000.00000 53 D7 0.00406 0.00406 0.000001000.00000 54 D8 0.00733 0.00733 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01368 0.01368 0.000001000.00000 57 D11 0.01284 0.01284 0.000001000.00000 58 D12 -0.16963 -0.16963 0.000001000.00000 59 D13 -0.17047 -0.17047 0.000001000.00000 60 D14 -0.05743 -0.05743 0.000001000.00000 61 D15 -0.05828 -0.05828 0.000001000.00000 62 D16 0.05743 0.05743 0.000001000.00000 63 D17 0.05828 0.05828 0.000001000.00000 64 D18 0.16963 0.16963 0.000001000.00000 65 D19 0.17047 0.17047 0.000001000.00000 66 D20 -0.01368 -0.01368 0.000001000.00000 67 D21 -0.01284 -0.01284 0.000001000.00000 68 D22 0.17047 0.17047 0.000001000.00000 69 D23 -0.01284 -0.01284 0.000001000.00000 70 D24 0.16963 0.16963 0.000001000.00000 71 D25 -0.01368 -0.01368 0.000001000.00000 72 D26 0.01284 0.01284 0.000001000.00000 73 D27 -0.17047 -0.17047 0.000001000.00000 74 D28 0.01368 0.01368 0.000001000.00000 75 D29 -0.16963 -0.16963 0.000001000.00000 76 D30 0.05828 0.05828 0.000001000.00000 77 D31 0.05743 0.05743 0.000001000.00000 78 D32 -0.05828 -0.05828 0.000001000.00000 79 D33 -0.05743 -0.05743 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00406 0.00406 0.000001000.00000 82 D36 0.00733 0.00733 0.000001000.00000 83 D37 -0.00733 -0.00733 0.000001000.00000 84 D38 -0.00327 -0.00327 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00406 -0.00406 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00327 0.00327 0.000001000.00000 RFO step: Lambda0=5.580251243D-02 Lambda=-2.12907093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04178605 RMS(Int)= 0.00126729 Iteration 2 RMS(Cart)= 0.00147212 RMS(Int)= 0.00043409 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00043408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03619 -0.00220 0.00000 -0.00194 -0.00194 2.03426 R2 2.03364 -0.00247 0.00000 -0.00144 -0.00144 2.03219 R3 4.62374 0.02806 0.00000 -0.06391 -0.06391 4.55984 R4 2.61952 -0.02488 0.00000 -0.00138 -0.00108 2.61843 R5 2.03364 -0.00247 0.00000 -0.00144 -0.00144 2.03219 R6 2.03619 -0.00220 0.00000 -0.00194 -0.00194 2.03426 R7 2.61952 -0.02488 0.00000 -0.00138 -0.00108 2.61843 R8 2.03357 -0.00702 0.00000 -0.00107 -0.00107 2.03250 R9 2.61952 -0.02488 0.00000 -0.00045 -0.00108 2.61843 R10 2.03357 -0.00702 0.00000 -0.00107 -0.00107 2.03250 R11 2.61952 -0.02488 0.00000 -0.00045 -0.00108 2.61843 R12 2.03619 -0.00220 0.00000 -0.00189 -0.00194 2.03426 R13 2.03364 -0.00247 0.00000 -0.00138 -0.00144 2.03219 R14 2.03364 -0.00247 0.00000 -0.00138 -0.00144 2.03219 R15 2.03619 -0.00220 0.00000 -0.00189 -0.00194 2.03426 R16 4.62374 0.02806 0.00000 -0.07193 -0.06391 4.55984 A1 1.99954 0.00484 0.00000 0.00678 0.00590 2.00544 A2 1.84414 -0.02162 0.00000 -0.04026 -0.04068 1.80346 A3 2.08148 -0.00199 0.00000 -0.00004 0.00016 2.08164 A4 1.78760 0.00195 0.00000 -0.02503 -0.02587 1.76174 A5 2.10119 -0.00147 0.00000 0.00712 0.00727 2.10846 A6 1.50784 0.01598 0.00000 0.03603 0.03713 1.54497 A7 1.78760 0.00195 0.00000 -0.02503 -0.02587 1.76174 A8 1.84414 -0.02162 0.00000 -0.04026 -0.04068 1.80346 A9 1.50784 0.01598 0.00000 0.03603 0.03713 1.54497 A10 1.99954 0.00484 0.00000 0.00678 0.00590 2.00544 A11 2.10119 -0.00147 0.00000 0.00712 0.00727 2.10846 A12 2.08148 -0.00199 0.00000 -0.00004 0.00016 2.08164 A13 2.05329 -0.00559 0.00000 0.00880 0.00846 2.06175 A14 2.17021 0.00973 0.00000 -0.02298 -0.02343 2.14678 A15 2.05329 -0.00559 0.00000 0.00862 0.00846 2.06175 A16 2.05329 -0.00559 0.00000 0.00880 0.00846 2.06175 A17 2.17021 0.00973 0.00000 -0.02298 -0.02343 2.14678 A18 2.05329 -0.00559 0.00000 0.00862 0.00846 2.06175 A19 2.08148 -0.00199 0.00000 -0.00038 0.00016 2.08164 A20 2.10119 -0.00147 0.00000 0.00670 0.00727 2.10846 A21 1.99954 0.00484 0.00000 0.00645 0.00590 2.00544 A22 2.10119 -0.00147 0.00000 0.00670 0.00727 2.10846 A23 2.08148 -0.00199 0.00000 -0.00038 0.00016 2.08164 A24 1.99954 0.00484 0.00000 0.00645 0.00590 2.00544 A25 1.50784 0.01598 0.00000 0.03759 0.03713 1.54497 A26 1.84414 -0.02162 0.00000 -0.04013 -0.04068 1.80346 A27 1.78760 0.00195 0.00000 -0.02444 -0.02587 1.76174 A28 1.50784 0.01598 0.00000 0.03759 0.03713 1.54497 A29 1.78760 0.00195 0.00000 -0.02444 -0.02587 1.76174 A30 1.84414 -0.02162 0.00000 -0.04013 -0.04068 1.80346 D1 -2.09886 0.00274 0.00000 0.02060 0.01992 -2.07894 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.08398 0.00065 0.00000 0.00683 0.00637 2.09035 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09886 -0.00274 0.00000 -0.02060 -0.01992 2.07894 D6 -2.10034 -0.00209 0.00000 -0.01377 -0.01355 -2.11389 D7 2.10034 0.00209 0.00000 0.01377 0.01355 2.11389 D8 -2.08398 -0.00065 0.00000 -0.00683 -0.00637 -2.09035 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.10734 0.00132 0.00000 0.00476 0.00457 3.11191 D11 -0.15860 -0.01317 0.00000 -0.04831 -0.04641 -0.20501 D12 0.45860 -0.00316 0.00000 -0.02869 -0.02857 0.43003 D13 -2.80734 -0.01765 0.00000 -0.08175 -0.07955 -2.88689 D14 -1.32674 -0.01471 0.00000 -0.02120 -0.02114 -1.34787 D15 1.69051 -0.02920 0.00000 -0.07427 -0.07212 1.61839 D16 1.32674 0.01471 0.00000 0.02120 0.02114 1.34787 D17 -1.69051 0.02920 0.00000 0.07427 0.07212 -1.61839 D18 -0.45860 0.00316 0.00000 0.02869 0.02857 -0.43003 D19 2.80734 0.01765 0.00000 0.08175 0.07955 2.88689 D20 -3.10734 -0.00132 0.00000 -0.00476 -0.00457 -3.11191 D21 0.15860 0.01317 0.00000 0.04831 0.04641 0.20501 D22 -2.80734 -0.01765 0.00000 -0.07936 -0.07955 -2.88689 D23 -0.15860 -0.01317 0.00000 -0.04849 -0.04641 -0.20501 D24 0.45860 -0.00316 0.00000 -0.02631 -0.02857 0.43003 D25 3.10734 0.00132 0.00000 0.00457 0.00457 3.11191 D26 0.15860 0.01317 0.00000 0.04849 0.04641 0.20501 D27 2.80734 0.01765 0.00000 0.07936 0.07955 2.88689 D28 -3.10734 -0.00132 0.00000 -0.00457 -0.00457 -3.11191 D29 -0.45860 0.00316 0.00000 0.02631 0.02857 -0.43003 D30 1.69051 -0.02920 0.00000 -0.07346 -0.07212 1.61839 D31 -1.32674 -0.01471 0.00000 -0.02040 -0.02114 -1.34787 D32 -1.69051 0.02920 0.00000 0.07346 0.07212 -1.61839 D33 1.32674 0.01471 0.00000 0.02040 0.02114 1.34787 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.10034 -0.00209 0.00000 -0.01371 -0.01355 -2.11389 D36 2.08398 0.00065 0.00000 0.00693 0.00637 2.09035 D37 -2.08398 -0.00065 0.00000 -0.00693 -0.00637 -2.09035 D38 2.09886 -0.00274 0.00000 -0.02064 -0.01992 2.07894 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.10034 0.00209 0.00000 0.01371 0.01355 2.11389 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.09886 0.00274 0.00000 0.02064 0.01992 -2.07894 Item Value Threshold Converged? Maximum Force 0.029197 0.000450 NO RMS Force 0.012543 0.000300 NO Maximum Displacement 0.124139 0.001800 NO RMS Displacement 0.041699 0.001200 NO Predicted change in Energy=-1.868736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224866 0.354447 0.110135 2 1 0 0.115570 0.224760 1.173172 3 1 0 1.213054 0.165837 -0.269831 4 6 0 -0.984059 -1.521911 -0.806471 5 1 0 -0.200376 -2.027931 -1.341492 6 1 0 -1.342065 -2.037619 0.067994 7 6 0 -1.818149 -0.623211 -1.451888 8 1 0 -1.451881 -0.139065 -2.339729 9 6 0 -0.645078 1.197500 -0.562466 10 1 0 -0.501983 1.335261 -1.619517 11 6 0 -1.798742 1.706017 0.012340 12 1 0 -1.947662 1.602794 1.073462 13 1 0 -2.323641 2.527999 -0.440749 14 6 0 -3.007666 -0.170341 -0.904266 15 1 0 -3.737071 0.334231 -1.512410 16 1 0 -3.405297 -0.659584 -0.031716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076482 0.000000 3 H 1.075390 1.813891 0.000000 4 C 2.412961 2.859900 2.822017 0.000000 5 H 2.822017 3.390867 2.821145 1.075390 0.000000 6 H 2.859900 2.909377 3.390867 1.076482 1.813891 7 C 2.751298 3.368867 3.347843 1.385616 2.145372 8 H 3.009463 3.863903 3.388115 2.117074 2.475997 9 C 1.385616 2.130082 2.145372 2.751298 3.347843 10 H 2.117074 3.068175 2.475997 3.009463 3.388115 11 C 2.435424 2.684445 3.394509 3.428363 4.281356 12 H 2.684445 2.483112 3.722822 3.771798 4.697572 13 H 3.394509 3.722822 4.256435 4.281356 5.106477 14 C 3.428363 3.771798 4.281356 2.435424 3.394509 15 H 4.281356 4.697572 5.106477 3.394509 4.256435 16 H 3.771798 3.824960 4.697572 2.684445 3.722822 6 7 8 9 10 6 H 0.000000 7 C 2.130082 0.000000 8 H 3.068175 1.075552 0.000000 9 C 3.368867 2.341401 2.365587 0.000000 10 H 3.863903 2.365587 1.895956 1.075552 0.000000 11 C 3.771798 2.751298 3.009463 1.385616 2.117074 12 H 3.824960 3.368867 3.863903 2.130082 3.068175 13 H 4.697572 3.347843 3.388115 2.145372 2.475997 14 C 2.684445 1.385616 2.117074 2.751298 3.009463 15 H 3.722822 2.145372 2.475997 3.347843 3.388115 16 H 2.483112 2.130082 3.068175 3.368867 3.863903 11 12 13 14 15 11 C 0.000000 12 H 1.076482 0.000000 13 H 1.075390 1.813891 0.000000 14 C 2.412961 2.859900 2.822017 0.000000 15 H 2.822017 3.390867 2.821145 1.075390 0.000000 16 H 2.859900 2.909377 3.390867 1.076482 1.813891 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 -1.217712 1.206481 -0.202097 2 1 0 -1.241556 1.454689 -1.249301 3 1 0 -2.128218 1.410573 0.332497 4 6 0 -1.217712 -1.206481 -0.202097 5 1 0 -2.128218 -1.410573 0.332497 6 1 0 -1.241556 -1.454689 -1.249301 7 6 0 0.000000 -1.170700 0.458076 8 1 0 0.000000 -0.947978 1.510315 9 6 0 0.000000 1.170700 0.458076 10 1 0 0.000000 0.947978 1.510315 11 6 0 1.217712 1.206481 -0.202097 12 1 0 1.241556 1.454689 -1.249301 13 1 0 2.128218 1.410573 0.332497 14 6 0 1.217712 -1.206481 -0.202097 15 1 0 2.128218 -1.410573 0.332497 16 1 0 1.241556 -1.454689 -1.249301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341051 3.6240467 2.3313703 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 226.6881894167 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) (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) = -231.551204189 A.U. after 10 cycles Convg = 0.7457D-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 -0.012103488 0.007828514 -0.010993315 2 1 -0.002477427 -0.002529811 -0.002215437 3 1 -0.005231615 -0.006340326 -0.004681850 4 6 -0.007942650 0.014286503 -0.007838571 5 1 0.004117212 0.008169880 0.002406425 6 1 0.001580794 0.003768906 0.000861504 7 6 -0.034982179 -0.052595817 -0.003033974 8 1 -0.007366532 -0.011300824 -0.003751541 9 6 0.024716880 0.040062406 0.042229815 10 1 0.006565148 0.010322376 0.006811450 11 6 0.012562486 -0.008645917 -0.009801281 12 1 -0.001241840 -0.003355061 -0.002155724 13 1 -0.003542660 -0.007468381 -0.004600228 14 6 0.016723324 -0.002187928 -0.006646536 15 1 0.005806167 0.007041825 0.002488047 16 1 0.002816381 0.002943656 0.000921216 ------------------------------------------------------------------- Cartesian Forces: Max 0.052595817 RMS 0.014529370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023877309 RMS 0.010069686 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 --- 0.05537 0.01710 0.01822 0.01974 0.02276 Eigenvalues --- 0.03503 0.04430 0.00662 0.05729 0.05748 Eigenvalues --- 0.05762 0.05889 0.06374 0.07434 0.07551 Eigenvalues --- 0.07745 0.07819 0.08010 0.08073 0.08260 Eigenvalues --- 0.08699 0.09951 0.12633 0.15732 0.15744 Eigenvalues --- 0.16292 0.17588 0.33822 0.36024 0.36026 Eigenvalues --- 0.36028 0.36028 0.36057 0.36059 0.36059 Eigenvalues --- 0.36062 0.36367 0.39198 0.40090 0.41311 Eigenvalues --- 0.42897 0.544211000.000001000.000001000.00000 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 -0.00346 -0.00417 0.57281 -0.06592 -0.00417 R6 R7 R8 R9 R10 1 -0.00346 -0.06592 0.00000 0.06592 0.00000 R11 R12 R13 R14 R15 1 0.06592 0.00346 0.00417 0.00417 0.00346 R16 A1 A2 A3 A4 1 -0.57281 0.02109 -0.01031 0.02197 -0.04116 A5 A6 A7 A8 A9 1 0.02918 -0.11007 -0.04116 -0.01031 -0.11007 A10 A11 A12 A13 A14 1 0.02109 0.02918 0.02197 0.01294 0.00000 A15 A16 A17 A18 A19 1 -0.01294 0.01294 0.00000 -0.01294 -0.02197 A20 A21 A22 A23 A24 1 -0.02918 -0.02109 -0.02918 -0.02197 -0.02109 A25 A26 A27 A28 A29 1 0.11007 0.01031 0.04116 0.11007 0.04116 A30 D1 D2 D3 D4 1 0.01031 -0.00369 0.00000 -0.00682 0.00000 D5 D6 D7 D8 D9 1 0.00369 -0.00313 0.00313 0.00682 0.00000 D10 D11 D12 D13 D14 1 0.01380 0.01257 -0.17013 -0.17136 -0.05847 D15 D16 D17 D18 D19 1 -0.05969 0.05847 0.05969 0.17013 0.17136 D20 D21 D22 D23 D24 1 -0.01380 -0.01257 0.17136 -0.01257 0.17013 D25 D26 D27 D28 D29 1 -0.01380 0.01257 -0.17136 0.01380 -0.17013 D30 D31 D32 D33 D34 1 0.05969 0.05847 -0.05969 -0.05847 0.00000 D35 D36 D37 D38 D39 1 0.00313 0.00682 -0.00682 -0.00369 0.00000 D40 D41 D42 1 -0.00313 0.00000 0.00369 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 -0.00346 0.00000 0.05537 2 R2 -0.00417 -0.00417 -0.01832 0.01710 3 R3 0.57281 0.57281 0.00000 0.01822 4 R4 -0.06592 -0.06592 0.00000 0.01974 5 R5 -0.00417 -0.00417 0.00278 0.02276 6 R6 -0.00346 -0.00346 0.00000 0.03503 7 R7 -0.06592 -0.06592 0.00000 0.04430 8 R8 0.00000 0.00000 0.00000 0.00662 9 R9 0.06592 0.06592 0.00000 0.05729 10 R10 0.00000 0.00000 0.00992 0.05748 11 R11 0.06592 0.06592 0.00000 0.05762 12 R12 0.00346 0.00346 0.00000 0.05889 13 R13 0.00417 0.00417 0.00000 0.06374 14 R14 0.00417 0.00417 0.00000 0.07434 15 R15 0.00346 0.00346 0.00242 0.07551 16 R16 -0.57281 -0.57281 0.00000 0.07745 17 A1 0.02109 0.02109 0.00467 0.07819 18 A2 -0.01031 -0.01031 0.00000 0.08010 19 A3 0.02197 0.02197 0.00000 0.08073 20 A4 -0.04116 -0.04116 0.00000 0.08260 21 A5 0.02918 0.02918 0.00243 0.08699 22 A6 -0.11007 -0.11007 0.00000 0.09951 23 A7 -0.04116 -0.04116 0.00000 0.12633 24 A8 -0.01031 -0.01031 0.00000 0.15732 25 A9 -0.11007 -0.11007 0.00000 0.15744 26 A10 0.02109 0.02109 -0.01528 0.16292 27 A11 0.02918 0.02918 0.00000 0.17588 28 A12 0.02197 0.02197 0.00838 0.33822 29 A13 0.01294 0.01294 -0.00152 0.36024 30 A14 0.00000 0.00000 0.00000 0.36026 31 A15 -0.01294 -0.01294 0.00000 0.36028 32 A16 0.01294 0.01294 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36057 34 A18 -0.01294 -0.01294 0.00000 0.36059 35 A19 -0.02197 -0.02197 0.00000 0.36059 36 A20 -0.02918 -0.02918 -0.00188 0.36062 37 A21 -0.02109 -0.02109 0.00000 0.36367 38 A22 -0.02918 -0.02918 0.00000 0.39198 39 A23 -0.02197 -0.02197 0.00019 0.40090 40 A24 -0.02109 -0.02109 0.00000 0.41311 41 A25 0.11007 0.11007 0.00000 0.42897 42 A26 0.01031 0.01031 -0.03803 0.54421 43 A27 0.04116 0.04116 0.000001000.00000 44 A28 0.11007 0.11007 0.000001000.00000 45 A29 0.04116 0.04116 0.000001000.00000 46 A30 0.01031 0.01031 0.000001000.00000 47 D1 -0.00369 -0.00369 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00682 -0.00682 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00369 0.00369 0.000001000.00000 52 D6 -0.00313 -0.00313 0.000001000.00000 53 D7 0.00313 0.00313 0.000001000.00000 54 D8 0.00682 0.00682 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01380 0.01380 0.000001000.00000 57 D11 0.01257 0.01257 0.000001000.00000 58 D12 -0.17013 -0.17013 0.000001000.00000 59 D13 -0.17136 -0.17136 0.000001000.00000 60 D14 -0.05847 -0.05847 0.000001000.00000 61 D15 -0.05969 -0.05969 0.000001000.00000 62 D16 0.05847 0.05847 0.000001000.00000 63 D17 0.05969 0.05969 0.000001000.00000 64 D18 0.17013 0.17013 0.000001000.00000 65 D19 0.17136 0.17136 0.000001000.00000 66 D20 -0.01380 -0.01380 0.000001000.00000 67 D21 -0.01257 -0.01257 0.000001000.00000 68 D22 0.17136 0.17136 0.000001000.00000 69 D23 -0.01257 -0.01257 0.000001000.00000 70 D24 0.17013 0.17013 0.000001000.00000 71 D25 -0.01380 -0.01380 0.000001000.00000 72 D26 0.01257 0.01257 0.000001000.00000 73 D27 -0.17136 -0.17136 0.000001000.00000 74 D28 0.01380 0.01380 0.000001000.00000 75 D29 -0.17013 -0.17013 0.000001000.00000 76 D30 0.05969 0.05969 0.000001000.00000 77 D31 0.05847 0.05847 0.000001000.00000 78 D32 -0.05969 -0.05969 0.000001000.00000 79 D33 -0.05847 -0.05847 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00313 0.00313 0.000001000.00000 82 D36 0.00682 0.00682 0.000001000.00000 83 D37 -0.00682 -0.00682 0.000001000.00000 84 D38 -0.00369 -0.00369 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00313 -0.00313 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00369 0.00369 0.000001000.00000 RFO step: Lambda0=5.536886223D-02 Lambda=-1.60930022D-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)= 0.04159393 RMS(Int)= 0.00118250 Iteration 2 RMS(Cart)= 0.00145605 RMS(Int)= 0.00037822 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00037821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03426 -0.00163 0.00000 -0.00152 -0.00152 2.03274 R2 2.03219 -0.00204 0.00000 -0.00165 -0.00165 2.03054 R3 4.55984 0.01921 0.00000 -0.08341 -0.08341 4.47642 R4 2.61843 -0.02099 0.00000 -0.00578 -0.00550 2.61293 R5 2.03219 -0.00204 0.00000 -0.00165 -0.00165 2.03054 R6 2.03426 -0.00163 0.00000 -0.00152 -0.00152 2.03274 R7 2.61843 -0.02099 0.00000 -0.00578 -0.00550 2.61293 R8 2.03250 -0.00450 0.00000 0.00136 0.00136 2.03386 R9 2.61843 -0.02099 0.00000 -0.00475 -0.00550 2.61293 R10 2.03250 -0.00450 0.00000 0.00136 0.00136 2.03386 R11 2.61843 -0.02099 0.00000 -0.00475 -0.00550 2.61293 R12 2.03426 -0.00163 0.00000 -0.00146 -0.00152 2.03274 R13 2.03219 -0.00204 0.00000 -0.00158 -0.00165 2.03054 R14 2.03219 -0.00204 0.00000 -0.00158 -0.00165 2.03054 R15 2.03426 -0.00163 0.00000 -0.00146 -0.00152 2.03274 R16 4.55984 0.01921 0.00000 -0.09238 -0.08341 4.47642 A1 2.00544 0.00361 0.00000 0.00683 0.00621 2.01165 A2 1.80346 -0.01762 0.00000 -0.04096 -0.04127 1.76219 A3 2.08164 -0.00124 0.00000 -0.00123 -0.00091 2.08073 A4 1.76174 0.00152 0.00000 -0.01766 -0.01832 1.74342 A5 2.10846 -0.00140 0.00000 0.00199 0.00207 2.11052 A6 1.54497 0.01316 0.00000 0.04021 0.04112 1.58609 A7 1.76174 0.00152 0.00000 -0.01766 -0.01832 1.74342 A8 1.80346 -0.01762 0.00000 -0.04096 -0.04127 1.76219 A9 1.54497 0.01316 0.00000 0.04021 0.04112 1.58609 A10 2.00544 0.00361 0.00000 0.00683 0.00621 2.01165 A11 2.10846 -0.00140 0.00000 0.00199 0.00207 2.11052 A12 2.08164 -0.00124 0.00000 -0.00123 -0.00091 2.08073 A13 2.06175 -0.00451 0.00000 0.00560 0.00503 2.06678 A14 2.14678 0.00727 0.00000 -0.02040 -0.02083 2.12595 A15 2.06175 -0.00451 0.00000 0.00540 0.00503 2.06678 A16 2.06175 -0.00451 0.00000 0.00560 0.00503 2.06678 A17 2.14678 0.00727 0.00000 -0.02040 -0.02083 2.12595 A18 2.06175 -0.00451 0.00000 0.00540 0.00503 2.06678 A19 2.08164 -0.00124 0.00000 -0.00157 -0.00091 2.08073 A20 2.10846 -0.00140 0.00000 0.00153 0.00207 2.11052 A21 2.00544 0.00361 0.00000 0.00650 0.00621 2.01165 A22 2.10846 -0.00140 0.00000 0.00153 0.00207 2.11052 A23 2.08164 -0.00124 0.00000 -0.00157 -0.00091 2.08073 A24 2.00544 0.00361 0.00000 0.00650 0.00621 2.01165 A25 1.54497 0.01316 0.00000 0.04193 0.04112 1.58609 A26 1.80346 -0.01762 0.00000 -0.04080 -0.04127 1.76219 A27 1.76174 0.00152 0.00000 -0.01702 -0.01832 1.74342 A28 1.54497 0.01316 0.00000 0.04193 0.04112 1.58609 A29 1.76174 0.00152 0.00000 -0.01702 -0.01832 1.74342 A30 1.80346 -0.01762 0.00000 -0.04080 -0.04127 1.76219 D1 -2.07894 0.00172 0.00000 0.01374 0.01319 -2.06575 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09035 0.00026 0.00000 0.00478 0.00430 2.09465 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.07894 -0.00172 0.00000 -0.01374 -0.01319 2.06575 D6 -2.11389 -0.00147 0.00000 -0.00895 -0.00890 -2.12279 D7 2.11389 0.00147 0.00000 0.00895 0.00890 2.12279 D8 -2.09035 -0.00026 0.00000 -0.00478 -0.00430 -2.09465 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.11191 0.00133 0.00000 0.00965 0.00946 3.12137 D11 -0.20501 -0.01096 0.00000 -0.05307 -0.05101 -0.25602 D12 0.43003 -0.00200 0.00000 -0.01085 -0.01076 0.41927 D13 -2.88689 -0.01429 0.00000 -0.07357 -0.07122 -2.95811 D14 -1.34787 -0.01159 0.00000 -0.01469 -0.01462 -1.36250 D15 1.61839 -0.02388 0.00000 -0.07741 -0.07509 1.54330 D16 1.34787 0.01159 0.00000 0.01469 0.01462 1.36250 D17 -1.61839 0.02388 0.00000 0.07741 0.07509 -1.54330 D18 -0.43003 0.00200 0.00000 0.01085 0.01076 -0.41927 D19 2.88689 0.01429 0.00000 0.07357 0.07122 2.95811 D20 -3.11191 -0.00133 0.00000 -0.00965 -0.00946 -3.12137 D21 0.20501 0.01096 0.00000 0.05307 0.05101 0.25602 D22 -2.88689 -0.01429 0.00000 -0.07089 -0.07122 -2.95811 D23 -0.20501 -0.01096 0.00000 -0.05327 -0.05101 -0.25602 D24 0.43003 -0.00200 0.00000 -0.00819 -0.01076 0.41927 D25 3.11191 0.00133 0.00000 0.00943 0.00946 3.12137 D26 0.20501 0.01096 0.00000 0.05327 0.05101 0.25602 D27 2.88689 0.01429 0.00000 0.07089 0.07122 2.95811 D28 -3.11191 -0.00133 0.00000 -0.00943 -0.00946 -3.12137 D29 -0.43003 0.00200 0.00000 0.00819 0.01076 -0.41927 D30 1.61839 -0.02388 0.00000 -0.07648 -0.07509 1.54330 D31 -1.34787 -0.01159 0.00000 -0.01377 -0.01462 -1.36250 D32 -1.61839 0.02388 0.00000 0.07648 0.07509 -1.54330 D33 1.34787 0.01159 0.00000 0.01377 0.01462 1.36250 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.11389 -0.00147 0.00000 -0.00890 -0.00890 -2.12279 D36 2.09035 0.00026 0.00000 0.00489 0.00430 2.09465 D37 -2.09035 -0.00026 0.00000 -0.00489 -0.00430 -2.09465 D38 2.07894 -0.00172 0.00000 -0.01379 -0.01319 2.06575 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.11389 0.00147 0.00000 0.00890 0.00890 2.12279 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.07894 0.00172 0.00000 0.01379 0.01319 -2.06575 Item Value Threshold Converged? Maximum Force 0.023877 0.000450 NO RMS Force 0.010070 0.000300 NO Maximum Displacement 0.116898 0.001800 NO RMS Displacement 0.041316 0.001200 NO Predicted change in Energy=-1.497490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206527 0.343300 0.099040 2 1 0 0.067733 0.180867 1.153286 3 1 0 1.191450 0.127501 -0.272372 4 6 0 -0.980282 -1.498733 -0.800799 5 1 0 -0.180296 -2.001570 -1.312429 6 1 0 -1.324116 -1.979406 0.097987 7 6 0 -1.832133 -0.646068 -1.478427 8 1 0 -1.481499 -0.186790 -2.386437 9 6 0 -0.624130 1.228860 -0.562519 10 1 0 -0.461767 1.395925 -1.613277 11 6 0 -1.801298 1.684329 0.002007 12 1 0 -1.968598 1.540934 1.054876 13 1 0 -2.350599 2.493240 -0.443549 14 6 0 -2.988108 -0.157704 -0.897831 15 1 0 -3.722346 0.364169 -1.483606 16 1 0 -3.360447 -0.619339 -0.000423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075678 0.000000 3 H 1.074518 1.816064 0.000000 4 C 2.368821 2.781697 2.764108 0.000000 5 H 2.764108 3.302166 2.737946 1.074518 0.000000 6 H 2.781697 2.778071 3.302166 1.075678 1.816064 7 C 2.761048 3.349511 3.345898 1.382703 2.143247 8 H 3.050905 3.881357 3.422384 2.118175 2.477913 9 C 1.382703 2.126253 2.143247 2.761048 3.345898 10 H 2.118175 3.067671 2.477913 3.050905 3.422384 11 C 2.416431 2.660661 3.384603 3.383851 4.235711 12 H 2.660661 2.450737 3.707463 3.695926 4.620767 13 H 3.384603 3.707463 4.262879 4.235711 5.066408 14 C 3.383851 3.695926 4.235711 2.416431 3.384603 15 H 4.235711 4.620767 5.066408 3.384603 4.262879 16 H 3.695926 3.704563 4.620767 2.660661 3.707463 6 7 8 9 10 6 H 0.000000 7 C 2.126253 0.000000 8 H 3.067671 1.076273 0.000000 9 C 3.349511 2.411123 2.462889 0.000000 10 H 3.881357 2.462889 2.035342 1.076273 0.000000 11 C 3.695926 2.761048 3.050905 1.382703 2.118175 12 H 3.704563 3.349511 3.881357 2.126253 3.067671 13 H 4.620767 3.345898 3.422384 2.143247 2.477913 14 C 2.660661 1.382703 2.118175 2.761048 3.050905 15 H 3.707463 2.143247 2.477913 3.345898 3.422384 16 H 2.450737 2.126253 3.067671 3.349511 3.881357 11 12 13 14 15 11 C 0.000000 12 H 1.075678 0.000000 13 H 1.074518 1.816064 0.000000 14 C 2.368821 2.781697 2.764108 0.000000 15 H 2.764108 3.302166 2.737946 1.074518 0.000000 16 H 2.781697 2.778071 3.302166 1.075678 1.816064 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 -1.208215 1.184410 -0.203824 2 1 0 -1.225368 1.389036 -1.259720 3 1 0 -2.131439 1.368973 0.314039 4 6 0 -1.208215 -1.184410 -0.203824 5 1 0 -2.131439 -1.368973 0.314039 6 1 0 -1.225368 -1.389036 -1.259720 7 6 0 0.000000 -1.205562 0.468215 8 1 0 0.000000 -1.017671 1.527961 9 6 0 0.000000 1.205562 0.468215 10 1 0 0.000000 1.017671 1.527961 11 6 0 1.208215 1.184410 -0.203824 12 1 0 1.225368 1.389036 -1.259720 13 1 0 2.131439 1.368973 0.314039 14 6 0 1.208215 -1.184410 -0.203824 15 1 0 2.131439 -1.368973 0.314039 16 1 0 1.225368 -1.389036 -1.259720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4649932 3.6519171 2.3607620 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 227.3376757111 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) = -231.566132063 A.U. after 10 cycles Convg = 0.7349D-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 -0.008461369 0.003687898 -0.011677655 2 1 -0.001539502 -0.001889201 -0.001655395 3 1 -0.003881823 -0.004573622 -0.003596577 4 6 -0.002642158 0.012719827 -0.007265533 5 1 0.002999676 0.006107073 0.001620971 6 1 0.001335523 0.002573093 0.000524448 7 6 -0.027676060 -0.041253396 0.002542509 8 1 -0.006104690 -0.009339413 -0.002754435 9 6 0.017394596 0.028700250 0.036715052 10 1 0.005285661 0.008339419 0.005881722 11 6 0.007402549 -0.006907630 -0.010910998 12 1 -0.001045583 -0.002219090 -0.001631525 13 1 -0.002499761 -0.005496703 -0.003529786 14 6 0.013221760 0.002124299 -0.006498876 15 1 0.004381737 0.005183992 0.001687762 16 1 0.001829443 0.002243204 0.000548317 ------------------------------------------------------------------- Cartesian Forces: Max 0.041253396 RMS 0.011483102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019309683 RMS 0.007800730 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 --- 0.04535 0.01425 0.01781 0.02003 0.02411 Eigenvalues --- 0.03650 0.00648 0.04595 0.05818 0.05823 Eigenvalues --- 0.05935 0.06077 0.06706 0.07497 0.07513 Eigenvalues --- 0.07697 0.07793 0.07808 0.07987 0.08423 Eigenvalues --- 0.09032 0.09667 0.13066 0.15516 0.15548 Eigenvalues --- 0.16351 0.17701 0.33794 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39203 0.40174 0.41244 Eigenvalues --- 0.43581 0.543991000.000001000.000001000.00000 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 0.44530 -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 -0.44530 0.03103 0.04091 0.04057 -0.11681 A5 A6 A7 A8 A9 1 -0.00283 -0.08522 -0.11681 0.04091 -0.08522 A10 A11 A12 A13 A14 1 0.03103 -0.00283 0.04057 -0.01008 0.00000 A15 A16 A17 A18 A19 1 0.01008 -0.01008 0.00000 0.01008 -0.04057 A20 A21 A22 A23 A24 1 0.00283 -0.03103 0.00283 -0.04057 -0.03103 A25 A26 A27 A28 A29 1 0.08522 -0.04091 0.11681 0.08522 0.11681 A30 D1 D2 D3 D4 1 -0.04091 -0.00865 0.00000 0.02714 0.00000 D5 D6 D7 D8 D9 1 0.00865 0.03579 -0.03579 -0.02714 0.00000 D10 D11 D12 D13 D14 1 -0.05264 -0.05133 -0.23881 -0.23750 -0.04872 D15 D16 D17 D18 D19 1 -0.04741 0.04872 0.04741 0.23881 0.23750 D20 D21 D22 D23 D24 1 0.05264 0.05133 0.23750 0.05133 0.23881 D25 D26 D27 D28 D29 1 0.05264 -0.05133 -0.23750 -0.05264 -0.23881 D30 D31 D32 D33 D34 1 0.04741 0.04872 -0.04741 -0.04872 0.00000 D35 D36 D37 D38 D39 1 -0.03579 -0.02714 0.02714 -0.00865 0.00000 D40 D41 D42 1 0.03579 0.00000 0.00865 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9120 Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.04535 2 R2 -0.00417 0.00000 -0.02919 0.01425 3 R3 0.57278 0.44530 0.00000 0.01781 4 R4 -0.06590 -0.00004 0.00000 0.02003 5 R5 -0.00417 0.00000 0.01120 0.02411 6 R6 -0.00346 0.00000 0.00000 0.03650 7 R7 -0.06590 -0.00004 0.00000 0.00648 8 R8 0.00000 0.00000 0.00000 0.04595 9 R9 0.06590 0.00004 0.00000 0.05818 10 R10 0.00000 0.00000 0.00000 0.05823 11 R11 0.06590 0.00004 -0.01591 0.05935 12 R12 0.00346 0.00000 0.00000 0.06077 13 R13 0.00417 0.00000 0.00000 0.06706 14 R14 0.00417 0.00000 0.00650 0.07497 15 R15 0.00346 0.00000 0.00000 0.07513 16 R16 -0.57278 -0.44530 0.00000 0.07697 17 A1 0.01936 0.03103 0.00000 0.07793 18 A2 -0.01114 0.04091 0.00484 0.07808 19 A3 0.02020 0.04057 0.00000 0.07987 20 A4 -0.04088 -0.11681 0.00000 0.08423 21 A5 0.02960 -0.00283 0.00579 0.09032 22 A6 -0.10923 -0.08522 0.00000 0.09667 23 A7 -0.04088 -0.11681 0.00000 0.13066 24 A8 -0.01114 0.04091 0.00000 0.15516 25 A9 -0.10923 -0.08522 0.00000 0.15548 26 A10 0.01936 0.03103 -0.02357 0.16351 27 A11 0.02960 -0.00283 0.00000 0.17701 28 A12 0.02020 0.04057 0.01383 0.33794 29 A13 0.01292 -0.01008 -0.00203 0.36026 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.01292 0.01008 0.00000 0.36028 32 A16 0.01292 -0.01008 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.01292 0.01008 0.00000 0.36059 35 A19 -0.02020 -0.04057 0.00000 0.36059 36 A20 -0.02960 0.00283 -0.00272 0.36064 37 A21 -0.01936 -0.03103 0.00000 0.36367 38 A22 -0.02960 0.00283 0.00000 0.39203 39 A23 -0.02020 -0.04057 -0.00204 0.40174 40 A24 -0.01936 -0.03103 0.00000 0.41244 41 A25 0.10923 0.08522 0.00000 0.43581 42 A26 0.01114 -0.04091 -0.05712 0.54399 43 A27 0.04088 0.11681 0.000001000.00000 44 A28 0.10923 0.08522 0.000001000.00000 45 A29 0.04088 0.11681 0.000001000.00000 46 A30 0.01114 -0.04091 0.000001000.00000 47 D1 -0.00435 -0.00865 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00611 0.02714 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00435 0.00865 0.000001000.00000 52 D6 -0.00176 0.03579 0.000001000.00000 53 D7 0.00176 -0.03579 0.000001000.00000 54 D8 0.00611 -0.02714 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01394 -0.05264 0.000001000.00000 57 D11 0.01226 -0.05133 0.000001000.00000 58 D12 -0.17011 -0.23881 0.000001000.00000 59 D13 -0.17179 -0.23750 0.000001000.00000 60 D14 -0.05908 -0.04872 0.000001000.00000 61 D15 -0.06076 -0.04741 0.000001000.00000 62 D16 0.05908 0.04872 0.000001000.00000 63 D17 0.06076 0.04741 0.000001000.00000 64 D18 0.17011 0.23881 0.000001000.00000 65 D19 0.17179 0.23750 0.000001000.00000 66 D20 -0.01394 0.05264 0.000001000.00000 67 D21 -0.01226 0.05133 0.000001000.00000 68 D22 0.17179 0.23750 0.000001000.00000 69 D23 -0.01226 0.05133 0.000001000.00000 70 D24 0.17011 0.23881 0.000001000.00000 71 D25 -0.01394 0.05264 0.000001000.00000 72 D26 0.01226 -0.05133 0.000001000.00000 73 D27 -0.17179 -0.23750 0.000001000.00000 74 D28 0.01394 -0.05264 0.000001000.00000 75 D29 -0.17011 -0.23881 0.000001000.00000 76 D30 0.06076 0.04741 0.000001000.00000 77 D31 0.05908 0.04872 0.000001000.00000 78 D32 -0.06076 -0.04741 0.000001000.00000 79 D33 -0.05908 -0.04872 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00176 -0.03579 0.000001000.00000 82 D36 0.00611 -0.02714 0.000001000.00000 83 D37 -0.00611 0.02714 0.000001000.00000 84 D38 -0.00435 -0.00865 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00176 0.03579 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00435 0.00865 0.000001000.00000 RFO step: Lambda0=4.535072044D-02 Lambda=-3.29197586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.04405187 RMS(Int)= 0.00117432 Iteration 2 RMS(Cart)= 0.00160350 RMS(Int)= 0.00031387 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00031387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 -0.00114 0.00000 -0.00137 -0.00137 2.03136 R2 2.03054 -0.00140 0.00000 -0.00145 -0.00145 2.02909 R3 4.47642 0.01263 0.00000 -0.09055 -0.09055 4.38587 R4 2.61293 -0.01447 0.00000 -0.00357 -0.00357 2.60936 R5 2.03054 -0.00140 0.00000 -0.00145 -0.00145 2.02909 R6 2.03274 -0.00114 0.00000 -0.00137 -0.00137 2.03136 R7 2.61293 -0.01447 0.00000 -0.00357 -0.00357 2.60936 R8 2.03386 -0.00365 0.00000 0.00093 0.00093 2.03479 R9 2.61293 -0.01447 0.00000 -0.00357 -0.00357 2.60936 R10 2.03386 -0.00365 0.00000 0.00093 0.00093 2.03479 R11 2.61293 -0.01447 0.00000 -0.00357 -0.00357 2.60936 R12 2.03274 -0.00114 0.00000 -0.00137 -0.00137 2.03136 R13 2.03054 -0.00140 0.00000 -0.00145 -0.00145 2.02909 R14 2.03054 -0.00140 0.00000 -0.00145 -0.00145 2.02909 R15 2.03274 -0.00114 0.00000 -0.00137 -0.00137 2.03136 R16 4.47642 0.01263 0.00000 -0.09054 -0.09055 4.38587 A1 2.01165 0.00242 0.00000 0.00535 0.00475 2.01640 A2 1.76219 -0.01419 0.00000 -0.04702 -0.04721 1.71498 A3 2.08073 -0.00067 0.00000 -0.00140 -0.00084 2.07989 A4 1.74342 0.00150 0.00000 -0.01158 -0.01205 1.73137 A5 2.11052 -0.00114 0.00000 0.00145 0.00138 2.11190 A6 1.58609 0.01062 0.00000 0.04408 0.04456 1.63066 A7 1.74342 0.00150 0.00000 -0.01158 -0.01205 1.73137 A8 1.76219 -0.01419 0.00000 -0.04702 -0.04721 1.71498 A9 1.58609 0.01062 0.00000 0.04408 0.04456 1.63066 A10 2.01165 0.00242 0.00000 0.00535 0.00475 2.01640 A11 2.11052 -0.00114 0.00000 0.00145 0.00138 2.11190 A12 2.08073 -0.00067 0.00000 -0.00140 -0.00084 2.07989 A13 2.06678 -0.00425 0.00000 0.00136 0.00090 2.06768 A14 2.12595 0.00665 0.00000 -0.01365 -0.01401 2.11194 A15 2.06678 -0.00425 0.00000 0.00136 0.00090 2.06768 A16 2.06678 -0.00425 0.00000 0.00136 0.00090 2.06768 A17 2.12595 0.00665 0.00000 -0.01365 -0.01401 2.11194 A18 2.06678 -0.00425 0.00000 0.00136 0.00090 2.06768 A19 2.08073 -0.00067 0.00000 -0.00140 -0.00084 2.07989 A20 2.11052 -0.00114 0.00000 0.00145 0.00138 2.11190 A21 2.01165 0.00242 0.00000 0.00535 0.00475 2.01640 A22 2.11052 -0.00114 0.00000 0.00145 0.00138 2.11190 A23 2.08073 -0.00067 0.00000 -0.00140 -0.00084 2.07989 A24 2.01165 0.00242 0.00000 0.00535 0.00475 2.01640 A25 1.58609 0.01062 0.00000 0.04408 0.04456 1.63066 A26 1.76219 -0.01419 0.00000 -0.04702 -0.04721 1.71498 A27 1.74342 0.00150 0.00000 -0.01158 -0.01205 1.73137 A28 1.58609 0.01062 0.00000 0.04408 0.04456 1.63066 A29 1.74342 0.00150 0.00000 -0.01158 -0.01205 1.73137 A30 1.76219 -0.01419 0.00000 -0.04702 -0.04721 1.71498 D1 -2.06575 0.00125 0.00000 0.01220 0.01164 -2.05411 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09465 -0.00005 0.00000 0.00272 0.00215 2.09680 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.06575 -0.00125 0.00000 -0.01220 -0.01164 2.05411 D6 -2.12279 -0.00130 0.00000 -0.00947 -0.00949 -2.13228 D7 2.12279 0.00130 0.00000 0.00947 0.00949 2.13228 D8 -2.09465 0.00005 0.00000 -0.00272 -0.00215 -2.09680 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.12137 0.00077 0.00000 0.00353 0.00340 3.12476 D11 -0.25602 -0.00896 0.00000 -0.04976 -0.04974 -0.30576 D12 0.41927 -0.00144 0.00000 -0.01177 -0.01171 0.40756 D13 -2.95811 -0.01117 0.00000 -0.06506 -0.06485 -3.02296 D14 -1.36250 -0.00958 0.00000 -0.02552 -0.02551 -1.38800 D15 1.54330 -0.01931 0.00000 -0.07881 -0.07864 1.46466 D16 1.36250 0.00958 0.00000 0.02552 0.02551 1.38800 D17 -1.54330 0.01931 0.00000 0.07881 0.07864 -1.46466 D18 -0.41927 0.00144 0.00000 0.01177 0.01171 -0.40756 D19 2.95811 0.01117 0.00000 0.06506 0.06485 3.02296 D20 -3.12137 -0.00077 0.00000 -0.00353 -0.00340 -3.12476 D21 0.25602 0.00896 0.00000 0.04976 0.04974 0.30576 D22 -2.95811 -0.01117 0.00000 -0.06506 -0.06485 -3.02296 D23 -0.25602 -0.00896 0.00000 -0.04976 -0.04974 -0.30576 D24 0.41927 -0.00144 0.00000 -0.01177 -0.01171 0.40756 D25 3.12137 0.00077 0.00000 0.00353 0.00340 3.12476 D26 0.25602 0.00896 0.00000 0.04976 0.04974 0.30576 D27 2.95811 0.01117 0.00000 0.06506 0.06485 3.02296 D28 -3.12137 -0.00077 0.00000 -0.00353 -0.00340 -3.12476 D29 -0.41927 0.00144 0.00000 0.01177 0.01171 -0.40756 D30 1.54330 -0.01931 0.00000 -0.07881 -0.07864 1.46466 D31 -1.36250 -0.00958 0.00000 -0.02552 -0.02551 -1.38800 D32 -1.54330 0.01931 0.00000 0.07881 0.07864 -1.46466 D33 1.36250 0.00958 0.00000 0.02552 0.02551 1.38800 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.12279 -0.00130 0.00000 -0.00947 -0.00949 -2.13228 D36 2.09465 -0.00005 0.00000 0.00272 0.00215 2.09680 D37 -2.09465 0.00005 0.00000 -0.00272 -0.00215 -2.09680 D38 2.06575 -0.00125 0.00000 -0.01219 -0.01164 2.05411 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.12279 0.00130 0.00000 0.00947 0.00949 2.13228 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.06575 0.00125 0.00000 0.01219 0.01164 -2.05411 Item Value Threshold Converged? Maximum Force 0.019310 0.000450 NO RMS Force 0.007801 0.000300 NO Maximum Displacement 0.131642 0.001800 NO RMS Displacement 0.044167 0.001200 NO Predicted change in Energy=-1.261316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190005 0.329171 0.086684 2 1 0 0.022623 0.126465 1.128997 3 1 0 1.172362 0.095326 -0.278325 4 6 0 -0.972797 -1.475601 -0.794951 5 1 0 -0.162465 -1.976443 -1.290389 6 1 0 -1.294945 -1.918517 0.130017 7 6 0 -1.849452 -0.673433 -1.498270 8 1 0 -1.520414 -0.248294 -2.431230 9 6 0 -0.603878 1.259808 -0.553877 10 1 0 -0.416171 1.465587 -1.593994 11 6 0 -1.807213 1.663114 -0.009835 12 1 0 -1.999970 1.477357 1.031251 13 1 0 -2.372607 2.463014 -0.449643 14 6 0 -2.970015 -0.141657 -0.891471 15 1 0 -3.707433 0.391245 -1.461707 16 1 0 -3.317538 -0.567625 0.032271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074952 0.000000 3 H 1.073750 1.817532 0.000000 4 C 2.320903 2.694263 2.708583 0.000000 5 H 2.708583 3.210905 2.664256 1.073750 0.000000 6 H 2.694263 2.629810 3.210905 1.074952 1.817532 7 C 2.770682 3.323708 3.348226 1.380816 2.141722 8 H 3.098207 3.898284 3.464696 2.117445 2.476296 9 C 1.380816 2.123448 2.141722 2.770682 3.348226 10 H 2.117445 3.066018 2.476296 3.098207 3.464696 11 C 2.403664 2.646985 3.377560 3.341286 4.194210 12 H 2.646985 2.434204 3.699823 3.620782 4.549195 13 H 3.377560 3.699823 4.266392 4.194210 5.029947 14 C 3.341286 3.620782 4.194210 2.403664 3.377560 15 H 4.194210 4.549195 5.029947 3.377560 4.266392 16 H 3.620782 3.583468 4.549195 2.646985 3.699823 6 7 8 9 10 6 H 0.000000 7 C 2.123448 0.000000 8 H 3.066018 1.076765 0.000000 9 C 3.323708 2.486112 2.576599 0.000000 10 H 3.898284 2.576599 2.204020 1.076765 0.000000 11 C 3.620782 2.770682 3.098207 1.380816 2.117445 12 H 3.583468 3.323708 3.898284 2.123448 3.066018 13 H 4.549195 3.348226 3.464696 2.141722 2.476296 14 C 2.646985 1.380816 2.117445 2.770682 3.098207 15 H 3.699823 2.141722 2.476296 3.348226 3.464696 16 H 2.434204 2.123448 3.066018 3.323708 3.898284 11 12 13 14 15 11 C 0.000000 12 H 1.074952 0.000000 13 H 1.073750 1.817532 0.000000 14 C 2.320903 2.694263 2.708583 0.000000 15 H 2.708583 3.210905 2.664256 1.073750 0.000000 16 H 2.694263 2.629810 3.210905 1.074952 1.817532 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 -1.201832 1.160452 -0.203308 2 1 0 -1.217102 1.314905 -1.266996 3 1 0 -2.133196 1.332128 0.302684 4 6 0 -1.201832 -1.160452 -0.203308 5 1 0 -2.133196 -1.332128 0.302684 6 1 0 -1.217102 -1.314905 -1.266996 7 6 0 0.000000 -1.243056 0.471547 8 1 0 0.000000 -1.102010 1.539034 9 6 0 0.000000 1.243056 0.471547 10 1 0 0.000000 1.102010 1.539034 11 6 0 1.201832 1.160452 -0.203308 12 1 0 1.217102 1.314905 -1.266996 13 1 0 2.133196 1.332128 0.302684 14 6 0 1.201832 -1.160452 -0.203308 15 1 0 2.133196 -1.332128 0.302684 16 1 0 1.217102 -1.314905 -1.266996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4892331 3.6828858 2.3845072 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 227.9339844960 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) = -231.578770147 A.U. after 10 cycles Convg = 0.7442D-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 -0.006051948 0.000366962 -0.011500221 2 1 -0.000517584 -0.001058831 -0.000953849 3 1 -0.002555685 -0.002917514 -0.002576693 4 6 0.001077772 0.011432919 -0.006094471 5 1 0.001981425 0.004124483 0.000863341 6 1 0.000930360 0.001188505 0.000143981 7 6 -0.020617165 -0.030429929 0.006062509 8 1 -0.005122326 -0.007818384 -0.002060568 9 6 0.011136338 0.018854318 0.030137995 10 1 0.004325568 0.006845583 0.005102819 11 6 0.003410473 -0.005952999 -0.011042929 12 1 -0.000715749 -0.000926476 -0.000963426 13 1 -0.001545488 -0.003592226 -0.002527873 14 6 0.010540193 0.005112958 -0.005637180 15 1 0.002991623 0.003449771 0.000912161 16 1 0.000732194 0.001320860 0.000134404 ------------------------------------------------------------------- Cartesian Forces: Max 0.030429929 RMS 0.008816198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014869858 RMS 0.005781758 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 --- 0.04476 0.01613 0.01723 0.02031 0.02673 Eigenvalues --- 0.03793 0.00636 0.04798 0.05776 0.05852 Eigenvalues --- 0.06133 0.06225 0.06899 0.07344 0.07460 Eigenvalues --- 0.07707 0.07727 0.07842 0.07871 0.08625 Eigenvalues --- 0.09328 0.09341 0.13597 0.15290 0.15320 Eigenvalues --- 0.16217 0.17907 0.33716 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39216 0.40213 0.41212 Eigenvalues --- 0.43551 0.539041000.000001000.000001000.00000 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 0.42868 -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 -0.42868 0.03429 0.04517 0.04490 -0.11705 A5 A6 A7 A8 A9 1 -0.01501 -0.08229 -0.11705 0.04517 -0.08229 A10 A11 A12 A13 A14 1 0.03429 -0.01501 0.04490 -0.01253 0.00000 A15 A16 A17 A18 A19 1 0.01253 -0.01253 0.00000 0.01253 -0.04490 A20 A21 A22 A23 A24 1 0.01501 -0.03429 0.01501 -0.04490 -0.03429 A25 A26 A27 A28 A29 1 0.08229 -0.04517 0.11705 0.08229 0.11705 A30 D1 D2 D3 D4 1 -0.04517 -0.01833 0.00000 0.03616 0.00000 D5 D6 D7 D8 D9 1 0.01833 0.05449 -0.05449 -0.03616 0.00000 D10 D11 D12 D13 D14 1 -0.06060 -0.05858 -0.24167 -0.23965 -0.04831 D15 D16 D17 D18 D19 1 -0.04629 0.04831 0.04629 0.24167 0.23965 D20 D21 D22 D23 D24 1 0.06060 0.05858 0.23965 0.05858 0.24167 D25 D26 D27 D28 D29 1 0.06060 -0.05858 -0.23965 -0.06060 -0.24167 D30 D31 D32 D33 D34 1 0.04629 0.04831 -0.04629 -0.04831 0.00000 D35 D36 D37 D38 D39 1 -0.05449 -0.03616 0.03616 -0.01833 0.00000 D40 D41 D42 1 0.05449 0.00000 0.01833 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8926 Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.04476 2 R2 -0.00417 0.00000 -0.02260 0.01613 3 R3 0.57325 0.42868 0.00000 0.01723 4 R4 -0.06586 -0.00012 0.00000 0.02031 5 R5 -0.00417 0.00000 0.01505 0.02673 6 R6 -0.00346 0.00000 0.00000 0.03793 7 R7 -0.06586 -0.00012 0.00000 0.00636 8 R8 0.00000 0.00000 0.00000 0.04798 9 R9 0.06586 0.00012 0.00000 0.05776 10 R10 0.00000 0.00000 0.00000 0.05852 11 R11 0.06586 0.00012 -0.01293 0.06133 12 R12 0.00346 0.00000 0.00000 0.06225 13 R13 0.00417 0.00000 0.00000 0.06899 14 R14 0.00417 0.00000 -0.00696 0.07344 15 R15 0.00346 0.00000 0.00000 0.07460 16 R16 -0.57325 -0.42868 0.00000 0.07707 17 A1 0.01767 0.03429 0.00000 0.07727 18 A2 -0.01150 0.04517 -0.00093 0.07842 19 A3 0.01835 0.04490 0.00000 0.07871 20 A4 -0.04102 -0.11705 0.00000 0.08625 21 A5 0.03085 -0.01501 0.00532 0.09328 22 A6 -0.10853 -0.08229 0.00000 0.09341 23 A7 -0.04102 -0.11705 0.00000 0.13597 24 A8 -0.01150 0.04517 0.00000 0.15290 25 A9 -0.10853 -0.08229 0.00000 0.15320 26 A10 0.01767 0.03429 -0.01614 0.16217 27 A11 0.03085 -0.01501 0.00000 0.17907 28 A12 0.01835 0.04490 0.01081 0.33716 29 A13 0.01275 -0.01253 -0.00114 0.36026 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.01275 0.01253 0.00000 0.36028 32 A16 0.01275 -0.01253 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.01275 0.01253 0.00000 0.36059 35 A19 -0.01835 -0.04490 0.00000 0.36059 36 A20 -0.03085 0.01501 -0.00167 0.36064 37 A21 -0.01767 -0.03429 0.00000 0.36367 38 A22 -0.03085 0.01501 0.00000 0.39216 39 A23 -0.01835 -0.04490 -0.00337 0.40213 40 A24 -0.01767 -0.03429 0.00000 0.41212 41 A25 0.10853 0.08229 0.00000 0.43551 42 A26 0.01150 -0.04517 -0.03959 0.53904 43 A27 0.04102 0.11705 0.000001000.00000 44 A28 0.10853 0.08229 0.000001000.00000 45 A29 0.04102 0.11705 0.000001000.00000 46 A30 0.01150 -0.04517 0.000001000.00000 47 D1 -0.00525 -0.01833 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00501 0.03616 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00525 0.01833 0.000001000.00000 52 D6 0.00024 0.05449 0.000001000.00000 53 D7 -0.00024 -0.05449 0.000001000.00000 54 D8 0.00501 -0.03616 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01425 -0.06060 0.000001000.00000 57 D11 0.01219 -0.05858 0.000001000.00000 58 D12 -0.16979 -0.24167 0.000001000.00000 59 D13 -0.17185 -0.23965 0.000001000.00000 60 D14 -0.05900 -0.04831 0.000001000.00000 61 D15 -0.06105 -0.04629 0.000001000.00000 62 D16 0.05900 0.04831 0.000001000.00000 63 D17 0.06105 0.04629 0.000001000.00000 64 D18 0.16979 0.24167 0.000001000.00000 65 D19 0.17185 0.23965 0.000001000.00000 66 D20 -0.01425 0.06060 0.000001000.00000 67 D21 -0.01219 0.05858 0.000001000.00000 68 D22 0.17185 0.23965 0.000001000.00000 69 D23 -0.01219 0.05858 0.000001000.00000 70 D24 0.16979 0.24167 0.000001000.00000 71 D25 -0.01425 0.06060 0.000001000.00000 72 D26 0.01219 -0.05858 0.000001000.00000 73 D27 -0.17185 -0.23965 0.000001000.00000 74 D28 0.01425 -0.06060 0.000001000.00000 75 D29 -0.16979 -0.24167 0.000001000.00000 76 D30 0.06105 0.04629 0.000001000.00000 77 D31 0.05900 0.04831 0.000001000.00000 78 D32 -0.06105 -0.04629 0.000001000.00000 79 D33 -0.05900 -0.04831 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00024 -0.05449 0.000001000.00000 82 D36 0.00501 -0.03616 0.000001000.00000 83 D37 -0.00501 0.03616 0.000001000.00000 84 D38 -0.00525 -0.01833 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00024 0.05449 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00525 0.01833 0.000001000.00000 RFO step: Lambda0=4.475703808D-02 Lambda=-2.43005616D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.04385729 RMS(Int)= 0.00107022 Iteration 2 RMS(Cart)= 0.00160516 RMS(Int)= 0.00022892 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00022891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03136 -0.00064 0.00000 -0.00074 -0.00074 2.03062 R2 2.02909 -0.00083 0.00000 -0.00090 -0.00090 2.02820 R3 4.38587 0.00747 0.00000 -0.09980 -0.09980 4.28607 R4 2.60936 -0.00934 0.00000 -0.00132 -0.00132 2.60804 R5 2.02909 -0.00083 0.00000 -0.00090 -0.00090 2.02820 R6 2.03136 -0.00064 0.00000 -0.00074 -0.00074 2.03062 R7 2.60936 -0.00934 0.00000 -0.00132 -0.00132 2.60804 R8 2.03479 -0.00287 0.00000 0.00045 0.00045 2.03525 R9 2.60936 -0.00934 0.00000 -0.00132 -0.00132 2.60804 R10 2.03479 -0.00287 0.00000 0.00045 0.00045 2.03525 R11 2.60936 -0.00934 0.00000 -0.00132 -0.00132 2.60804 R12 2.03136 -0.00064 0.00000 -0.00074 -0.00074 2.03062 R13 2.02909 -0.00083 0.00000 -0.00090 -0.00090 2.02820 R14 2.02909 -0.00083 0.00000 -0.00090 -0.00090 2.02820 R15 2.03136 -0.00064 0.00000 -0.00074 -0.00074 2.03062 R16 4.38587 0.00747 0.00000 -0.09978 -0.09980 4.28607 A1 2.01640 0.00143 0.00000 0.00225 0.00187 2.01828 A2 1.71498 -0.01059 0.00000 -0.04466 -0.04469 1.67029 A3 2.07989 -0.00021 0.00000 -0.00089 -0.00031 2.07958 A4 1.73137 0.00164 0.00000 -0.00414 -0.00430 1.72707 A5 2.11190 -0.00098 0.00000 -0.00027 -0.00047 2.11143 A6 1.63066 0.00791 0.00000 0.04408 0.04402 1.67468 A7 1.73137 0.00164 0.00000 -0.00414 -0.00430 1.72707 A8 1.71498 -0.01059 0.00000 -0.04466 -0.04469 1.67029 A9 1.63066 0.00791 0.00000 0.04408 0.04402 1.67468 A10 2.01640 0.00143 0.00000 0.00225 0.00187 2.01828 A11 2.11190 -0.00098 0.00000 -0.00027 -0.00047 2.11143 A12 2.07989 -0.00021 0.00000 -0.00089 -0.00031 2.07958 A13 2.06768 -0.00386 0.00000 -0.00256 -0.00283 2.06485 A14 2.11194 0.00607 0.00000 -0.00546 -0.00574 2.10620 A15 2.06768 -0.00386 0.00000 -0.00256 -0.00283 2.06485 A16 2.06768 -0.00386 0.00000 -0.00256 -0.00283 2.06485 A17 2.11194 0.00607 0.00000 -0.00546 -0.00574 2.10620 A18 2.06768 -0.00386 0.00000 -0.00256 -0.00283 2.06485 A19 2.07989 -0.00021 0.00000 -0.00089 -0.00031 2.07958 A20 2.11190 -0.00098 0.00000 -0.00027 -0.00047 2.11143 A21 2.01640 0.00143 0.00000 0.00225 0.00187 2.01828 A22 2.11190 -0.00098 0.00000 -0.00027 -0.00047 2.11143 A23 2.07989 -0.00021 0.00000 -0.00089 -0.00031 2.07958 A24 2.01640 0.00143 0.00000 0.00225 0.00187 2.01828 A25 1.63066 0.00791 0.00000 0.04407 0.04402 1.67468 A26 1.71498 -0.01059 0.00000 -0.04466 -0.04469 1.67029 A27 1.73137 0.00164 0.00000 -0.00415 -0.00430 1.72707 A28 1.63066 0.00791 0.00000 0.04407 0.04402 1.67468 A29 1.73137 0.00164 0.00000 -0.00415 -0.00430 1.72707 A30 1.71498 -0.01059 0.00000 -0.04466 -0.04469 1.67029 D1 -2.05411 0.00084 0.00000 0.01026 0.00989 -2.04422 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09680 -0.00024 0.00000 0.00116 0.00060 2.09739 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.05411 -0.00084 0.00000 -0.01026 -0.00989 2.04422 D6 -2.13228 -0.00108 0.00000 -0.00910 -0.00929 -2.14157 D7 2.13228 0.00108 0.00000 0.00910 0.00929 2.14157 D8 -2.09680 0.00024 0.00000 -0.00116 -0.00060 -2.09739 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.12476 -0.00002 0.00000 -0.00968 -0.00970 3.11506 D11 -0.30576 -0.00717 0.00000 -0.05170 -0.05172 -0.35747 D12 0.40756 -0.00099 0.00000 -0.01311 -0.01310 0.39446 D13 -3.02296 -0.00814 0.00000 -0.05513 -0.05511 -3.07807 D14 -1.38800 -0.00772 0.00000 -0.03593 -0.03595 -1.42396 D15 1.46466 -0.01487 0.00000 -0.07795 -0.07797 1.38669 D16 1.38800 0.00772 0.00000 0.03593 0.03595 1.42396 D17 -1.46466 0.01487 0.00000 0.07795 0.07797 -1.38669 D18 -0.40756 0.00099 0.00000 0.01311 0.01310 -0.39446 D19 3.02296 0.00814 0.00000 0.05513 0.05511 3.07807 D20 -3.12476 0.00002 0.00000 0.00968 0.00970 -3.11506 D21 0.30576 0.00717 0.00000 0.05170 0.05172 0.35747 D22 -3.02296 -0.00814 0.00000 -0.05515 -0.05511 -3.07807 D23 -0.30576 -0.00717 0.00000 -0.05170 -0.05172 -0.35747 D24 0.40756 -0.00099 0.00000 -0.01313 -0.01310 0.39446 D25 3.12476 -0.00002 0.00000 -0.00968 -0.00970 3.11506 D26 0.30576 0.00717 0.00000 0.05170 0.05172 0.35747 D27 3.02296 0.00814 0.00000 0.05515 0.05511 3.07807 D28 -3.12476 0.00002 0.00000 0.00968 0.00970 -3.11506 D29 -0.40756 0.00099 0.00000 0.01313 0.01310 -0.39446 D30 1.46466 -0.01487 0.00000 -0.07795 -0.07797 1.38669 D31 -1.38800 -0.00772 0.00000 -0.03593 -0.03595 -1.42396 D32 -1.46466 0.01487 0.00000 0.07795 0.07797 -1.38669 D33 1.38800 0.00772 0.00000 0.03593 0.03595 1.42396 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.13228 -0.00108 0.00000 -0.00910 -0.00929 -2.14157 D36 2.09680 -0.00024 0.00000 0.00116 0.00060 2.09739 D37 -2.09680 0.00024 0.00000 -0.00116 -0.00060 -2.09739 D38 2.05411 -0.00084 0.00000 -0.01026 -0.00989 2.04422 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.13228 0.00108 0.00000 0.00910 0.00929 2.14157 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.05411 0.00084 0.00000 0.01026 0.00989 -2.04422 Item Value Threshold Converged? Maximum Force 0.014870 0.000450 NO RMS Force 0.005782 0.000300 NO Maximum Displacement 0.133974 0.001800 NO RMS Displacement 0.043831 0.001200 NO Predicted change in Energy=-9.582566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175526 0.311135 0.073188 2 1 0 -0.013317 0.067235 1.102522 3 1 0 1.156886 0.070411 -0.288616 4 6 0 -0.960817 -1.452569 -0.788387 5 1 0 -0.146840 -1.953088 -1.277101 6 1 0 -1.256613 -1.862471 0.159856 7 6 0 -1.867356 -0.700951 -1.508096 8 1 0 -1.564893 -0.317552 -2.468025 9 6 0 -0.587612 1.285324 -0.537795 10 1 0 -0.370350 1.536483 -1.562323 11 6 0 -1.817432 1.642234 -0.023126 12 1 0 -2.039142 1.420286 1.004620 13 1 0 -2.389005 2.438715 -0.459979 14 6 0 -2.953774 -0.121471 -0.884701 15 1 0 -3.692731 0.415216 -1.448463 16 1 0 -3.282438 -0.509420 0.061953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074560 0.000000 3 H 1.073275 1.817870 0.000000 4 C 2.268092 2.604438 2.655919 0.000000 5 H 2.655919 3.124442 2.602182 1.073275 0.000000 6 H 2.604438 2.481567 3.124442 1.074560 1.817870 7 C 2.774552 3.292855 3.350846 1.380118 2.140416 8 H 3.143575 3.912065 3.508336 2.115267 2.470658 9 C 1.380118 2.122310 2.140416 2.774552 3.350846 10 H 2.115267 3.063913 2.470658 3.143575 3.508336 11 C 2.398537 2.646230 3.374564 3.301094 4.158085 12 H 2.646230 2.438093 3.702596 3.554006 4.490736 13 H 3.374564 3.702596 4.267502 4.158085 4.998292 14 C 3.301094 3.554006 4.158085 2.398537 3.374564 15 H 4.158085 4.490736 4.998292 3.374564 4.267502 16 H 3.554006 3.478861 4.490736 2.646230 3.702596 6 7 8 9 10 6 H 0.000000 7 C 2.122310 0.000000 8 H 3.063913 1.077005 0.000000 9 C 3.292855 2.554313 2.692597 0.000000 10 H 3.912065 2.692597 2.384256 1.077005 0.000000 11 C 3.554006 2.774552 3.143575 1.380118 2.115267 12 H 3.478861 3.292855 3.912065 2.122310 3.063913 13 H 4.490736 3.350846 3.508336 2.140416 2.470658 14 C 2.646230 1.380118 2.115267 2.774552 3.143575 15 H 3.702596 2.140416 2.470658 3.350846 3.508336 16 H 2.438093 2.122310 3.063913 3.292855 3.912065 11 12 13 14 15 11 C 0.000000 12 H 1.074560 0.000000 13 H 1.073275 1.817870 0.000000 14 C 2.268092 2.604438 2.655919 0.000000 15 H 2.655919 3.124442 2.602182 1.073275 0.000000 16 H 2.604438 2.481567 3.124442 1.074560 1.817870 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 -1.199268 1.134046 -0.200515 2 1 0 -1.219047 1.240783 -1.269578 3 1 0 -2.133751 1.301091 0.300241 4 6 0 -1.199268 -1.134046 -0.200515 5 1 0 -2.133751 -1.301091 0.300241 6 1 0 -1.219047 -1.240783 -1.269578 7 6 0 0.000000 -1.277157 0.467316 8 1 0 0.000000 -1.192128 1.540960 9 6 0 0.000000 1.277157 0.467316 10 1 0 0.000000 1.192128 1.540960 11 6 0 1.199268 1.134046 -0.200515 12 1 0 1.219047 1.240783 -1.269578 13 1 0 2.133751 1.301091 0.300241 14 6 0 1.199268 -1.134046 -0.200515 15 1 0 2.133751 -1.301091 0.300241 16 1 0 1.219047 -1.240783 -1.269578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5046051 3.7274172 2.4048043 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 228.5565258365 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) (B2) (A2) (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) = -231.588353044 A.U. after 10 cycles Convg = 0.6699D-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 -0.004706144 -0.001323141 -0.010299827 2 1 0.000388747 -0.000077218 -0.000329796 3 1 -0.001464123 -0.001527681 -0.001683498 4 6 0.002607945 0.010028973 -0.004754289 5 1 0.001102065 0.002455268 0.000262184 6 1 0.000379286 -0.000091903 -0.000336970 7 6 -0.014880009 -0.021761434 0.007149704 8 1 -0.004344200 -0.006615175 -0.001532945 9 6 0.006825042 0.011926726 0.023606460 10 1 0.003574690 0.005675643 0.004471152 11 6 0.001259191 -0.005307395 -0.010011540 12 1 -0.000197244 0.000314166 -0.000358116 13 1 -0.000739003 -0.002011989 -0.001648455 14 6 0.008573280 0.006044719 -0.004466002 15 1 0.001827184 0.001970960 0.000297227 16 1 -0.000206705 0.000299481 -0.000365289 ------------------------------------------------------------------- Cartesian Forces: Max 0.023606460 RMS 0.006727432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011095340 RMS 0.004203300 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 --- 0.04410 0.01657 0.01730 0.02054 0.02800 Eigenvalues --- 0.03910 0.00626 0.05009 0.05713 0.05865 Eigenvalues --- 0.06312 0.06419 0.06977 0.07158 0.07222 Eigenvalues --- 0.07781 0.07859 0.07861 0.07920 0.08861 Eigenvalues --- 0.09027 0.09552 0.14155 0.15103 0.15120 Eigenvalues --- 0.16057 0.18185 0.33634 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39217 0.40211 0.41211 Eigenvalues --- 0.43489 0.536051000.000001000.000001000.00000 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 0.40544 -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 -0.40544 0.03796 0.05022 0.05052 -0.11784 A5 A6 A7 A8 A9 1 -0.02724 -0.07815 -0.11784 0.05022 -0.07815 A10 A11 A12 A13 A14 1 0.03796 -0.02724 0.05052 -0.01433 0.00000 A15 A16 A17 A18 A19 1 0.01433 -0.01433 0.00000 0.01433 -0.05052 A20 A21 A22 A23 A24 1 0.02724 -0.03796 0.02724 -0.05052 -0.03796 A25 A26 A27 A28 A29 1 0.07815 -0.05022 0.11784 0.07815 0.11784 A30 D1 D2 D3 D4 1 -0.05022 -0.02785 0.00000 0.04678 0.00000 D5 D6 D7 D8 D9 1 0.02785 0.07463 -0.07463 -0.04678 0.00000 D10 D11 D12 D13 D14 1 -0.06942 -0.06676 -0.24471 -0.24206 -0.04640 D15 D16 D17 D18 D19 1 -0.04375 0.04640 0.04375 0.24471 0.24206 D20 D21 D22 D23 D24 1 0.06942 0.06676 0.24206 0.06676 0.24471 D25 D26 D27 D28 D29 1 0.06942 -0.06676 -0.24206 -0.06942 -0.24471 D30 D31 D32 D33 D34 1 0.04375 0.04640 -0.04375 -0.04640 0.00000 D35 D36 D37 D38 D39 1 -0.07463 -0.04678 0.04678 -0.02785 0.00000 D40 D41 D42 1 0.07463 0.00000 0.02785 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8647 Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.04410 2 R2 -0.00417 0.00000 0.00000 0.01657 3 R3 0.57420 0.40544 -0.01719 0.01730 4 R4 -0.06574 -0.00012 0.00000 0.02054 5 R5 -0.00417 0.00000 0.01304 0.02800 6 R6 -0.00346 0.00000 0.00000 0.03910 7 R7 -0.06574 -0.00012 0.00000 0.00626 8 R8 0.00000 0.00000 0.00000 0.05009 9 R9 0.06574 0.00012 0.00000 0.05713 10 R10 0.00000 0.00000 0.00000 0.05865 11 R11 0.06574 0.00012 0.00000 0.06312 12 R12 0.00346 0.00000 -0.00902 0.06419 13 R13 0.00417 0.00000 0.00000 0.06977 14 R14 0.00417 0.00000 -0.00700 0.07158 15 R15 0.00346 0.00000 0.00000 0.07222 16 R16 -0.57420 -0.40544 0.00000 0.07781 17 A1 0.01644 0.03796 0.00000 0.07859 18 A2 -0.01133 0.05022 0.00000 0.07861 19 A3 0.01701 0.05052 0.00113 0.07920 20 A4 -0.04160 -0.11784 0.00000 0.08861 21 A5 0.03296 -0.02724 0.00000 0.09027 22 A6 -0.10805 -0.07815 0.00398 0.09552 23 A7 -0.04160 -0.11784 0.00000 0.14155 24 A8 -0.01133 0.05022 0.00000 0.15103 25 A9 -0.10805 -0.07815 0.00000 0.15120 26 A10 0.01644 0.03796 -0.01078 0.16057 27 A11 0.03296 -0.02724 0.00000 0.18185 28 A12 0.01701 0.05052 0.00811 0.33634 29 A13 0.01233 -0.01433 -0.00064 0.36026 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.01233 0.01433 0.00000 0.36028 32 A16 0.01233 -0.01433 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.01233 0.01433 0.00000 0.36059 35 A19 -0.01701 -0.05052 0.00000 0.36059 36 A20 -0.03296 0.02724 -0.00092 0.36064 37 A21 -0.01644 -0.03796 0.00000 0.36367 38 A22 -0.03296 0.02724 0.00000 0.39217 39 A23 -0.01701 -0.05052 -0.00352 0.40211 40 A24 -0.01644 -0.03796 0.00000 0.41211 41 A25 0.10805 0.07815 0.00000 0.43489 42 A26 0.01133 -0.05022 -0.02731 0.53605 43 A27 0.04160 0.11784 0.000001000.00000 44 A28 0.10805 0.07815 0.000001000.00000 45 A29 0.04160 0.11784 0.000001000.00000 46 A30 0.01133 -0.05022 0.000001000.00000 47 D1 -0.00634 -0.02785 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00369 0.04678 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00634 0.02785 0.000001000.00000 52 D6 0.00265 0.07463 0.000001000.00000 53 D7 -0.00265 -0.07463 0.000001000.00000 54 D8 0.00369 -0.04678 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01466 -0.06942 0.000001000.00000 57 D11 0.01238 -0.06676 0.000001000.00000 58 D12 -0.16912 -0.24471 0.000001000.00000 59 D13 -0.17141 -0.24206 0.000001000.00000 60 D14 -0.05821 -0.04640 0.000001000.00000 61 D15 -0.06050 -0.04375 0.000001000.00000 62 D16 0.05821 0.04640 0.000001000.00000 63 D17 0.06050 0.04375 0.000001000.00000 64 D18 0.16912 0.24471 0.000001000.00000 65 D19 0.17141 0.24206 0.000001000.00000 66 D20 -0.01466 0.06942 0.000001000.00000 67 D21 -0.01238 0.06676 0.000001000.00000 68 D22 0.17141 0.24206 0.000001000.00000 69 D23 -0.01238 0.06676 0.000001000.00000 70 D24 0.16912 0.24471 0.000001000.00000 71 D25 -0.01466 0.06942 0.000001000.00000 72 D26 0.01238 -0.06676 0.000001000.00000 73 D27 -0.17141 -0.24206 0.000001000.00000 74 D28 0.01466 -0.06942 0.000001000.00000 75 D29 -0.16912 -0.24471 0.000001000.00000 76 D30 0.06050 0.04375 0.000001000.00000 77 D31 0.05821 0.04640 0.000001000.00000 78 D32 -0.06050 -0.04375 0.000001000.00000 79 D33 -0.05821 -0.04640 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00265 -0.07463 0.000001000.00000 82 D36 0.00369 -0.04678 0.000001000.00000 83 D37 -0.00369 0.04678 0.000001000.00000 84 D38 -0.00634 -0.02785 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00265 0.07463 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00634 0.02785 0.000001000.00000 RFO step: Lambda0=4.410303020D-02 Lambda=-1.65102675D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.04150746 RMS(Int)= 0.00102249 Iteration 2 RMS(Cart)= 0.00157538 RMS(Int)= 0.00019903 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00019902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 -0.00037 0.00000 -0.00042 -0.00042 2.03020 R2 2.02820 -0.00043 0.00000 -0.00041 -0.00041 2.02778 R3 4.28607 0.00493 0.00000 -0.09889 -0.09889 4.18718 R4 2.60804 -0.00607 0.00000 -0.00027 -0.00027 2.60777 R5 2.02820 -0.00043 0.00000 -0.00041 -0.00041 2.02778 R6 2.03062 -0.00037 0.00000 -0.00042 -0.00042 2.03020 R7 2.60804 -0.00607 0.00000 -0.00027 -0.00027 2.60777 R8 2.03525 -0.00221 0.00000 0.00052 0.00052 2.03577 R9 2.60804 -0.00607 0.00000 -0.00027 -0.00027 2.60777 R10 2.03525 -0.00221 0.00000 0.00052 0.00052 2.03577 R11 2.60804 -0.00607 0.00000 -0.00027 -0.00027 2.60777 R12 2.03062 -0.00037 0.00000 -0.00042 -0.00042 2.03020 R13 2.02820 -0.00043 0.00000 -0.00041 -0.00041 2.02778 R14 2.02820 -0.00043 0.00000 -0.00041 -0.00041 2.02778 R15 2.03062 -0.00037 0.00000 -0.00042 -0.00042 2.03020 R16 4.28607 0.00493 0.00000 -0.09887 -0.09889 4.18718 A1 2.01828 0.00077 0.00000 -0.00084 -0.00098 2.01730 A2 1.67029 -0.00730 0.00000 -0.03655 -0.03647 1.63382 A3 2.07958 -0.00004 0.00000 -0.00149 -0.00103 2.07854 A4 1.72707 0.00180 0.00000 0.00312 0.00312 1.73019 A5 2.11143 -0.00091 0.00000 -0.00250 -0.00287 2.10856 A6 1.67468 0.00558 0.00000 0.04309 0.04281 1.71749 A7 1.72707 0.00180 0.00000 0.00312 0.00312 1.73019 A8 1.67029 -0.00730 0.00000 -0.03655 -0.03647 1.63382 A9 1.67468 0.00558 0.00000 0.04309 0.04281 1.71749 A10 2.01828 0.00077 0.00000 -0.00084 -0.00098 2.01730 A11 2.11143 -0.00091 0.00000 -0.00250 -0.00287 2.10856 A12 2.07958 -0.00004 0.00000 -0.00149 -0.00103 2.07854 A13 2.06485 -0.00301 0.00000 -0.00281 -0.00296 2.06189 A14 2.10620 0.00472 0.00000 -0.00415 -0.00440 2.10180 A15 2.06485 -0.00301 0.00000 -0.00281 -0.00296 2.06189 A16 2.06485 -0.00301 0.00000 -0.00281 -0.00296 2.06189 A17 2.10620 0.00472 0.00000 -0.00415 -0.00440 2.10180 A18 2.06485 -0.00301 0.00000 -0.00281 -0.00296 2.06189 A19 2.07958 -0.00004 0.00000 -0.00149 -0.00103 2.07854 A20 2.11143 -0.00091 0.00000 -0.00250 -0.00287 2.10856 A21 2.01828 0.00077 0.00000 -0.00084 -0.00098 2.01730 A22 2.11143 -0.00091 0.00000 -0.00250 -0.00287 2.10856 A23 2.07958 -0.00004 0.00000 -0.00149 -0.00103 2.07854 A24 2.01828 0.00077 0.00000 -0.00084 -0.00098 2.01730 A25 1.67468 0.00558 0.00000 0.04309 0.04281 1.71749 A26 1.67029 -0.00730 0.00000 -0.03655 -0.03647 1.63382 A27 1.72707 0.00180 0.00000 0.00312 0.00312 1.73019 A28 1.67468 0.00558 0.00000 0.04309 0.04281 1.71749 A29 1.72707 0.00180 0.00000 0.00312 0.00312 1.73019 A30 1.67029 -0.00730 0.00000 -0.03655 -0.03647 1.63382 D1 -2.04422 0.00053 0.00000 0.00860 0.00849 -2.03574 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09739 -0.00036 0.00000 -0.00046 -0.00093 2.09646 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04422 -0.00053 0.00000 -0.00860 -0.00849 2.03574 D6 -2.14157 -0.00088 0.00000 -0.00906 -0.00942 -2.15098 D7 2.14157 0.00088 0.00000 0.00906 0.00942 2.15098 D8 -2.09739 0.00036 0.00000 0.00046 0.00093 -2.09646 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.11506 -0.00084 0.00000 -0.02564 -0.02562 3.08944 D11 -0.35747 -0.00586 0.00000 -0.05928 -0.05929 -0.41677 D12 0.39446 -0.00055 0.00000 -0.01237 -0.01240 0.38206 D13 -3.07807 -0.00557 0.00000 -0.04600 -0.04608 -3.12415 D14 -1.42396 -0.00607 0.00000 -0.04327 -0.04329 -1.46725 D15 1.38669 -0.01110 0.00000 -0.07690 -0.07697 1.30973 D16 1.42396 0.00607 0.00000 0.04327 0.04329 1.46725 D17 -1.38669 0.01110 0.00000 0.07690 0.07697 -1.30973 D18 -0.39446 0.00055 0.00000 0.01237 0.01240 -0.38206 D19 3.07807 0.00557 0.00000 0.04600 0.04608 3.12415 D20 -3.11506 0.00084 0.00000 0.02564 0.02562 -3.08944 D21 0.35747 0.00586 0.00000 0.05928 0.05929 0.41677 D22 -3.07807 -0.00557 0.00000 -0.04601 -0.04608 -3.12415 D23 -0.35747 -0.00586 0.00000 -0.05928 -0.05929 -0.41677 D24 0.39446 -0.00055 0.00000 -0.01238 -0.01240 0.38206 D25 3.11506 -0.00084 0.00000 -0.02565 -0.02562 3.08944 D26 0.35747 0.00586 0.00000 0.05928 0.05929 0.41677 D27 3.07807 0.00557 0.00000 0.04601 0.04608 3.12415 D28 -3.11506 0.00084 0.00000 0.02565 0.02562 -3.08944 D29 -0.39446 0.00055 0.00000 0.01238 0.01240 -0.38206 D30 1.38669 -0.01110 0.00000 -0.07690 -0.07697 1.30973 D31 -1.42396 -0.00607 0.00000 -0.04327 -0.04329 -1.46725 D32 -1.38669 0.01110 0.00000 0.07690 0.07697 -1.30973 D33 1.42396 0.00607 0.00000 0.04327 0.04329 1.46725 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.14157 -0.00088 0.00000 -0.00906 -0.00942 -2.15098 D36 2.09739 -0.00036 0.00000 -0.00046 -0.00093 2.09646 D37 -2.09739 0.00036 0.00000 0.00046 0.00093 -2.09646 D38 2.04422 -0.00053 0.00000 -0.00860 -0.00849 2.03574 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.14157 0.00088 0.00000 0.00906 0.00942 2.15098 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.04422 0.00053 0.00000 0.00860 0.00849 -2.03574 Item Value Threshold Converged? Maximum Force 0.011095 0.000450 NO RMS Force 0.004203 0.000300 NO Maximum Displacement 0.141911 0.001800 NO RMS Displacement 0.041418 0.001200 NO Predicted change in Energy=-6.871205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162022 0.292867 0.059516 2 1 0 -0.041185 0.013822 1.076884 3 1 0 1.144755 0.053878 -0.299049 4 6 0 -0.948104 -1.430145 -0.782180 5 1 0 -0.136027 -1.934011 -1.270138 6 1 0 -1.219113 -1.814426 0.183780 7 6 0 -1.885695 -0.728722 -1.512421 8 1 0 -1.613548 -0.392648 -2.499095 9 6 0 -0.573459 1.307985 -0.517485 10 1 0 -0.324239 1.608474 -1.521542 11 6 0 -1.828224 1.622155 -0.036666 12 1 0 -2.076078 1.372929 0.978543 13 1 0 -2.398936 2.420713 -0.470306 14 6 0 -2.938350 -0.100858 -0.878363 15 1 0 -3.679719 0.432825 -1.441394 16 1 0 -3.254006 -0.455319 0.085439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074335 0.000000 3 H 1.073057 1.816935 0.000000 4 C 2.215762 2.522630 2.610708 0.000000 5 H 2.610708 3.051485 2.556388 1.073057 0.000000 6 H 2.522630 2.351094 3.051485 1.074335 1.816935 7 C 2.776289 3.264673 3.356839 1.379973 2.138401 8 H 3.188898 3.927489 3.556378 2.113531 2.463575 9 C 1.379973 2.121363 2.138401 2.776289 3.356839 10 H 2.113531 3.061837 2.463575 3.188898 3.556378 11 C 2.395273 2.649573 3.371490 3.262965 4.126899 12 H 2.649573 2.449007 3.707548 3.497099 4.444797 13 H 3.371490 3.707548 4.264855 4.126899 4.972334 14 C 3.262965 3.497099 4.126899 2.395273 3.371490 15 H 4.126899 4.444797 4.972334 3.371490 4.264855 16 H 3.497099 3.394890 4.444797 2.649573 3.707548 6 7 8 9 10 6 H 0.000000 7 C 2.121363 0.000000 8 H 3.061837 1.077281 0.000000 9 C 3.264673 2.619168 2.810821 0.000000 10 H 3.927489 2.810821 2.573406 1.077281 0.000000 11 C 3.497099 2.776289 3.188898 1.379973 2.113531 12 H 3.394890 3.264673 3.927489 2.121363 3.061837 13 H 4.444797 3.356839 3.556378 2.138401 2.463575 14 C 2.649573 1.379973 2.113531 2.776289 3.188898 15 H 3.707548 2.138401 2.463575 3.356839 3.556378 16 H 2.449007 2.121363 3.061837 3.264673 3.927489 11 12 13 14 15 11 C 0.000000 12 H 1.074335 0.000000 13 H 1.073057 1.816935 0.000000 14 C 2.215762 2.522630 2.610708 0.000000 15 H 2.610708 3.051485 2.556388 1.073057 0.000000 16 H 2.522630 2.351094 3.051485 1.074335 1.816935 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 -1.197637 1.107881 -0.196393 2 1 0 -1.224503 1.175547 -1.268258 3 1 0 -2.132428 1.278194 0.302216 4 6 0 -1.197637 -1.107881 -0.196393 5 1 0 -2.132428 -1.278194 0.302216 6 1 0 -1.224503 -1.175547 -1.268258 7 6 0 0.000000 -1.309584 0.458823 8 1 0 0.000000 -1.286703 1.535861 9 6 0 0.000000 1.309584 0.458823 10 1 0 0.000000 1.286703 1.535861 11 6 0 1.197637 1.107881 -0.196393 12 1 0 1.224503 1.175547 -1.268258 13 1 0 2.132428 1.278194 0.302216 14 6 0 1.197637 -1.107881 -0.196393 15 1 0 2.132428 -1.278194 0.302216 16 1 0 1.224503 -1.175547 -1.268258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5233266 3.7694276 2.4204712 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 229.1547878180 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) (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) (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) = -231.595200881 A.U. after 10 cycles Convg = 0.6183D-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 -0.002969584 -0.001820298 -0.008373116 2 1 0.001096953 0.000813353 0.000185569 3 1 -0.000594699 -0.000583542 -0.000915136 4 6 0.003126707 0.007641685 -0.003750912 5 1 0.000506882 0.001126208 -0.000079918 6 1 -0.000158139 -0.001134662 -0.000766041 7 6 -0.009824662 -0.014209461 0.006914288 8 1 -0.003652440 -0.005530782 -0.000860295 9 6 0.003547643 0.006545539 0.017053161 10 1 0.002818183 0.004512196 0.004045726 11 6 0.000010825 -0.003810917 -0.008229081 12 1 0.000319997 0.001332283 0.000148021 13 1 -0.000250634 -0.000813343 -0.000898508 14 6 0.006107117 0.005651066 -0.003606877 15 1 0.000850946 0.000896407 -0.000063290 16 1 -0.000935095 -0.000615732 -0.000803589 ------------------------------------------------------------------- Cartesian Forces: Max 0.017053161 RMS 0.004840170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007641486 RMS 0.002893706 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 --- 0.04332 0.01585 0.01729 0.02072 0.02876 Eigenvalues --- 0.04015 0.00618 0.05180 0.05651 0.05928 Eigenvalues --- 0.06366 0.06562 0.06953 0.06970 0.07118 Eigenvalues --- 0.07880 0.07945 0.07998 0.08037 0.08768 Eigenvalues --- 0.09135 0.09762 0.14729 0.14946 0.14947 Eigenvalues --- 0.16003 0.18479 0.33547 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39226 0.40215 0.41233 Eigenvalues --- 0.43398 0.534221000.000001000.000001000.00000 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 0.37515 -0.00005 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00005 0.00000 0.00005 0.00000 R11 R12 R13 R14 R15 1 0.00005 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37515 0.04152 0.05680 0.05718 -0.11813 A5 A6 A7 A8 A9 1 -0.03909 -0.07271 -0.11813 0.05680 -0.07271 A10 A11 A12 A13 A14 1 0.04152 -0.03909 0.05718 -0.01566 0.00000 A15 A16 A17 A18 A19 1 0.01566 -0.01566 0.00000 0.01566 -0.05718 A20 A21 A22 A23 A24 1 0.03909 -0.04152 0.03909 -0.05718 -0.04152 A25 A26 A27 A28 A29 1 0.07271 -0.05680 0.11813 0.07271 0.11813 A30 D1 D2 D3 D4 1 -0.05680 -0.03667 0.00000 0.05875 0.00000 D5 D6 D7 D8 D9 1 0.03667 0.09543 -0.09543 -0.05875 0.00000 D10 D11 D12 D13 D14 1 -0.08070 -0.07750 -0.24703 -0.24383 -0.04340 D15 D16 D17 D18 D19 1 -0.04021 0.04340 0.04021 0.24703 0.24383 D20 D21 D22 D23 D24 1 0.08070 0.07750 0.24383 0.07750 0.24703 D25 D26 D27 D28 D29 1 0.08070 -0.07750 -0.24383 -0.08070 -0.24703 D30 D31 D32 D33 D34 1 0.04021 0.04340 -0.04021 -0.04340 0.00000 D35 D36 D37 D38 D39 1 -0.09543 -0.05875 0.05875 -0.03667 0.00000 D40 D41 D42 1 0.09543 0.00000 0.03667 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8265 Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.04332 2 R2 -0.00417 0.00000 0.00000 0.01585 3 R3 0.57532 0.37515 -0.01244 0.01729 4 R4 -0.06554 -0.00005 0.00000 0.02072 5 R5 -0.00417 0.00000 0.00912 0.02876 6 R6 -0.00346 0.00000 0.00000 0.04015 7 R7 -0.06554 -0.00005 0.00000 0.00618 8 R8 0.00000 0.00000 0.00000 0.05180 9 R9 0.06554 0.00005 0.00000 0.05651 10 R10 0.00000 0.00000 0.00000 0.05928 11 R11 0.06554 0.00005 0.00000 0.06366 12 R12 0.00346 0.00000 -0.00289 0.06562 13 R13 0.00417 0.00000 0.00000 0.06953 14 R14 0.00417 0.00000 0.00000 0.06970 15 R15 0.00346 0.00000 -0.00646 0.07118 16 R16 -0.57532 -0.37515 0.00000 0.07880 17 A1 0.01598 0.04152 0.00000 0.07945 18 A2 -0.01108 0.05680 0.00000 0.07998 19 A3 0.01665 0.05718 0.00205 0.08037 20 A4 -0.04237 -0.11813 0.00000 0.08768 21 A5 0.03601 -0.03909 0.00000 0.09135 22 A6 -0.10779 -0.07271 0.00262 0.09762 23 A7 -0.04237 -0.11813 0.00000 0.14729 24 A8 -0.01108 0.05680 0.00000 0.14946 25 A9 -0.10779 -0.07271 0.00000 0.14947 26 A10 0.01598 0.04152 -0.00657 0.16003 27 A11 0.03601 -0.03909 0.00000 0.18479 28 A12 0.01665 0.05718 0.00633 0.33547 29 A13 0.01177 -0.01566 -0.00042 0.36026 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.01177 0.01566 0.00000 0.36028 32 A16 0.01177 -0.01566 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.01177 0.01566 0.00000 0.36059 35 A19 -0.01665 -0.05718 0.00000 0.36059 36 A20 -0.03601 0.03909 -0.00033 0.36065 37 A21 -0.01598 -0.04152 0.00000 0.36367 38 A22 -0.03601 0.03909 0.00000 0.39226 39 A23 -0.01665 -0.05718 -0.00422 0.40215 40 A24 -0.01598 -0.04152 0.00000 0.41233 41 A25 0.10779 0.07271 0.00000 0.43398 42 A26 0.01108 -0.05680 -0.01835 0.53422 43 A27 0.04237 0.11813 0.000001000.00000 44 A28 0.10779 0.07271 0.000001000.00000 45 A29 0.04237 0.11813 0.000001000.00000 46 A30 0.01108 -0.05680 0.000001000.00000 47 D1 -0.00762 -0.03667 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.00237 0.05875 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.00762 0.03667 0.000001000.00000 52 D6 0.00525 0.09543 0.000001000.00000 53 D7 -0.00525 -0.09543 0.000001000.00000 54 D8 0.00237 -0.05875 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01500 -0.08070 0.000001000.00000 57 D11 0.01260 -0.07750 0.000001000.00000 58 D12 -0.16817 -0.24703 0.000001000.00000 59 D13 -0.17057 -0.24383 0.000001000.00000 60 D14 -0.05721 -0.04340 0.000001000.00000 61 D15 -0.05961 -0.04021 0.000001000.00000 62 D16 0.05721 0.04340 0.000001000.00000 63 D17 0.05961 0.04021 0.000001000.00000 64 D18 0.16817 0.24703 0.000001000.00000 65 D19 0.17057 0.24383 0.000001000.00000 66 D20 -0.01500 0.08070 0.000001000.00000 67 D21 -0.01260 0.07750 0.000001000.00000 68 D22 0.17057 0.24383 0.000001000.00000 69 D23 -0.01260 0.07750 0.000001000.00000 70 D24 0.16817 0.24703 0.000001000.00000 71 D25 -0.01500 0.08070 0.000001000.00000 72 D26 0.01260 -0.07750 0.000001000.00000 73 D27 -0.17057 -0.24383 0.000001000.00000 74 D28 0.01500 -0.08070 0.000001000.00000 75 D29 -0.16817 -0.24703 0.000001000.00000 76 D30 0.05961 0.04021 0.000001000.00000 77 D31 0.05721 0.04340 0.000001000.00000 78 D32 -0.05961 -0.04021 0.000001000.00000 79 D33 -0.05721 -0.04340 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00525 -0.09543 0.000001000.00000 82 D36 0.00237 -0.05875 0.000001000.00000 83 D37 -0.00237 0.05875 0.000001000.00000 84 D38 -0.00762 -0.03667 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00525 0.09543 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.00762 0.03667 0.000001000.00000 RFO step: Lambda0=4.332271634D-02 Lambda=-9.67335827D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.03685062 RMS(Int)= 0.00092423 Iteration 2 RMS(Cart)= 0.00141054 RMS(Int)= 0.00020247 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00020247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 -0.00024 0.00000 -0.00041 -0.00041 2.02979 R2 2.02778 -0.00011 0.00000 0.00023 0.00023 2.02801 R3 4.18718 0.00397 0.00000 -0.09147 -0.09147 4.09572 R4 2.60777 -0.00337 0.00000 0.00189 0.00189 2.60966 R5 2.02778 -0.00011 0.00000 0.00023 0.00023 2.02801 R6 2.03020 -0.00024 0.00000 -0.00041 -0.00041 2.02979 R7 2.60777 -0.00337 0.00000 0.00189 0.00189 2.60966 R8 2.03577 -0.00186 0.00000 0.00013 0.00013 2.03590 R9 2.60777 -0.00337 0.00000 0.00189 0.00189 2.60966 R10 2.03577 -0.00186 0.00000 0.00013 0.00013 2.03590 R11 2.60777 -0.00337 0.00000 0.00189 0.00189 2.60966 R12 2.03020 -0.00024 0.00000 -0.00041 -0.00041 2.02979 R13 2.02778 -0.00011 0.00000 0.00023 0.00023 2.02801 R14 2.02778 -0.00011 0.00000 0.00023 0.00023 2.02801 R15 2.03020 -0.00024 0.00000 -0.00041 -0.00041 2.02979 R16 4.18718 0.00397 0.00000 -0.09146 -0.09147 4.09572 A1 2.01730 0.00031 0.00000 -0.00430 -0.00437 2.01292 A2 1.63382 -0.00427 0.00000 -0.02237 -0.02220 1.61162 A3 2.07854 -0.00007 0.00000 -0.00318 -0.00301 2.07553 A4 1.73019 0.00178 0.00000 0.00875 0.00888 1.73906 A5 2.10856 -0.00075 0.00000 -0.00416 -0.00465 2.10392 A6 1.71749 0.00346 0.00000 0.03934 0.03886 1.75635 A7 1.73019 0.00178 0.00000 0.00875 0.00888 1.73906 A8 1.63382 -0.00427 0.00000 -0.02237 -0.02220 1.61162 A9 1.71749 0.00346 0.00000 0.03934 0.03886 1.75635 A10 2.01730 0.00031 0.00000 -0.00430 -0.00437 2.01292 A11 2.10856 -0.00075 0.00000 -0.00416 -0.00465 2.10392 A12 2.07854 -0.00007 0.00000 -0.00318 -0.00301 2.07553 A13 2.06189 -0.00244 0.00000 -0.00312 -0.00314 2.05875 A14 2.10180 0.00402 0.00000 -0.00113 -0.00139 2.10041 A15 2.06189 -0.00244 0.00000 -0.00312 -0.00314 2.05875 A16 2.06189 -0.00244 0.00000 -0.00312 -0.00314 2.05875 A17 2.10180 0.00402 0.00000 -0.00113 -0.00139 2.10041 A18 2.06189 -0.00244 0.00000 -0.00312 -0.00314 2.05875 A19 2.07854 -0.00007 0.00000 -0.00318 -0.00301 2.07553 A20 2.10856 -0.00075 0.00000 -0.00416 -0.00465 2.10392 A21 2.01730 0.00031 0.00000 -0.00430 -0.00437 2.01292 A22 2.10856 -0.00075 0.00000 -0.00416 -0.00465 2.10392 A23 2.07854 -0.00007 0.00000 -0.00318 -0.00301 2.07553 A24 2.01730 0.00031 0.00000 -0.00430 -0.00437 2.01292 A25 1.71749 0.00346 0.00000 0.03934 0.03886 1.75635 A26 1.63382 -0.00427 0.00000 -0.02237 -0.02220 1.61162 A27 1.73019 0.00178 0.00000 0.00874 0.00888 1.73906 A28 1.71749 0.00346 0.00000 0.03934 0.03886 1.75635 A29 1.73019 0.00178 0.00000 0.00874 0.00888 1.73906 A30 1.63382 -0.00427 0.00000 -0.02237 -0.02220 1.61162 D1 -2.03574 0.00031 0.00000 0.00781 0.00790 -2.02784 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09646 -0.00040 0.00000 -0.00166 -0.00195 2.09451 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03574 -0.00031 0.00000 -0.00781 -0.00790 2.02784 D6 -2.15098 -0.00072 0.00000 -0.00947 -0.00985 -2.16084 D7 2.15098 0.00072 0.00000 0.00947 0.00985 2.16084 D8 -2.09646 0.00040 0.00000 0.00166 0.00195 -2.09451 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.08944 -0.00150 0.00000 -0.04541 -0.04529 3.04415 D11 -0.41677 -0.00466 0.00000 -0.06851 -0.06850 -0.48527 D12 0.38206 -0.00027 0.00000 -0.01394 -0.01402 0.36804 D13 -3.12415 -0.00344 0.00000 -0.03705 -0.03723 3.12180 D14 -1.46725 -0.00448 0.00000 -0.04923 -0.04926 -1.51651 D15 1.30973 -0.00764 0.00000 -0.07234 -0.07247 1.23726 D16 1.46725 0.00448 0.00000 0.04923 0.04926 1.51651 D17 -1.30973 0.00764 0.00000 0.07234 0.07247 -1.23726 D18 -0.38206 0.00027 0.00000 0.01394 0.01402 -0.36804 D19 3.12415 0.00344 0.00000 0.03705 0.03723 -3.12180 D20 -3.08944 0.00150 0.00000 0.04541 0.04529 -3.04415 D21 0.41677 0.00466 0.00000 0.06851 0.06850 0.48527 D22 -3.12415 -0.00344 0.00000 -0.03706 -0.03723 3.12180 D23 -0.41677 -0.00466 0.00000 -0.06852 -0.06850 -0.48527 D24 0.38206 -0.00027 0.00000 -0.01395 -0.01402 0.36804 D25 3.08944 -0.00150 0.00000 -0.04541 -0.04529 3.04415 D26 0.41677 0.00466 0.00000 0.06852 0.06850 0.48527 D27 3.12415 0.00344 0.00000 0.03706 0.03723 -3.12180 D28 -3.08944 0.00150 0.00000 0.04541 0.04529 -3.04415 D29 -0.38206 0.00027 0.00000 0.01395 0.01402 -0.36804 D30 1.30973 -0.00764 0.00000 -0.07234 -0.07247 1.23726 D31 -1.46725 -0.00448 0.00000 -0.04923 -0.04926 -1.51651 D32 -1.30973 0.00764 0.00000 0.07234 0.07247 -1.23726 D33 1.46725 0.00448 0.00000 0.04923 0.04926 1.51651 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.15098 -0.00072 0.00000 -0.00946 -0.00985 -2.16084 D36 2.09646 -0.00040 0.00000 -0.00165 -0.00195 2.09451 D37 -2.09646 0.00040 0.00000 0.00165 0.00195 -2.09451 D38 2.03574 -0.00031 0.00000 -0.00781 -0.00790 2.02784 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.15098 0.00072 0.00000 0.00946 0.00985 2.16084 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.03574 0.00031 0.00000 0.00781 0.00790 -2.02784 Item Value Threshold Converged? Maximum Force 0.007641 0.000450 NO RMS Force 0.002894 0.000300 NO Maximum Displacement 0.145905 0.001800 NO RMS Displacement 0.036723 0.001200 NO Predicted change in Energy=-4.360125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151288 0.275131 0.046273 2 1 0 -0.055646 -0.028256 1.055662 3 1 0 1.137245 0.044785 -0.309451 4 6 0 -0.934588 -1.410244 -0.777037 5 1 0 -0.128724 -1.920110 -1.269307 6 1 0 -1.185449 -1.781811 0.199045 7 6 0 -1.903286 -0.754989 -1.511443 8 1 0 -1.663988 -0.469858 -2.522443 9 6 0 -0.562124 1.326613 -0.494575 10 1 0 -0.280308 1.677736 -1.473338 11 6 0 -1.839610 1.604853 -0.049941 12 1 0 -2.107962 1.342488 0.956479 13 1 0 -2.403768 2.409832 -0.480578 14 6 0 -2.925486 -0.080521 -0.873251 15 1 0 -3.669736 0.444936 -1.440434 16 1 0 -3.237765 -0.411067 0.099863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074119 0.000000 3 H 1.073178 1.814347 0.000000 4 C 2.167361 2.457888 2.574537 0.000000 5 H 2.574537 2.998322 2.526819 1.073178 0.000000 6 H 2.457888 2.255040 2.998322 1.074119 1.814347 7 C 2.776491 3.245296 3.365896 1.380974 2.136635 8 H 3.232420 3.947735 3.606813 2.112533 2.455732 9 C 1.380974 2.120242 2.136635 2.776491 3.365896 10 H 2.112533 3.058876 2.455732 3.232420 3.606813 11 C 2.396058 2.659311 3.370879 3.230874 4.103578 12 H 2.659311 2.469975 3.717254 3.458239 4.417698 13 H 3.370879 3.717254 4.261631 4.103578 4.954424 14 C 3.230874 3.458239 4.103578 2.396058 3.370879 15 H 4.103578 4.417698 4.954424 3.370879 4.261631 16 H 3.458239 3.344545 4.417698 2.659311 3.717254 6 7 8 9 10 6 H 0.000000 7 C 2.120242 0.000000 8 H 3.058876 1.077351 0.000000 9 C 3.245296 2.676902 2.924665 0.000000 10 H 3.947735 2.924665 2.761766 1.077351 0.000000 11 C 3.458239 2.776491 3.232420 1.380974 2.112533 12 H 3.344545 3.245296 3.947735 2.120242 3.058876 13 H 4.417698 3.365896 3.606813 2.136635 2.455732 14 C 2.659311 1.380974 2.112533 2.776491 3.232420 15 H 3.717254 2.136635 2.455732 3.365896 3.606813 16 H 2.469975 2.120242 3.058876 3.245296 3.947735 11 12 13 14 15 11 C 0.000000 12 H 1.074119 0.000000 13 H 1.073178 1.814347 0.000000 14 C 2.167361 2.457888 2.574537 0.000000 15 H 2.574537 2.998322 2.526819 1.073178 0.000000 16 H 2.457888 2.255040 2.998322 1.074119 1.814347 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 -1.198029 1.083680 -0.191096 2 1 0 -1.234988 1.127520 -1.263683 3 1 0 -2.130816 1.263410 0.308220 4 6 0 -1.198029 -1.083680 -0.191096 5 1 0 -2.130816 -1.263410 0.308220 6 1 0 -1.234988 -1.127520 -1.263683 7 6 0 0.000000 -1.338451 0.446796 8 1 0 0.000000 -1.380883 1.523310 9 6 0 0.000000 1.338451 0.446796 10 1 0 0.000000 1.380883 1.523310 11 6 0 1.198029 1.083680 -0.191096 12 1 0 1.234988 1.127520 -1.263683 13 1 0 2.130816 1.263410 0.308220 14 6 0 1.198029 -1.083680 -0.191096 15 1 0 2.130816 -1.263410 0.308220 16 1 0 1.234988 -1.127520 -1.263683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374409 3.8055065 2.4283897 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 229.5958350298 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) (B2) (B1) (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) = -231.599555643 A.U. after 10 cycles Convg = 0.5460D-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 -0.001364454 -0.000724510 -0.005820889 2 1 0.001343962 0.001196923 0.000559979 3 1 -0.000086241 0.000036864 -0.000421416 4 6 0.002100717 0.004653742 -0.003193598 5 1 0.000088737 0.000308445 -0.000288748 6 1 -0.000476525 -0.001628633 -0.000820312 7 6 -0.005665331 -0.008066510 0.005746269 8 1 -0.002753977 -0.004139234 -0.000219780 9 6 0.001276933 0.002708497 0.011009888 10 1 0.001937506 0.003142364 0.003337300 11 6 0.000239851 -0.001796027 -0.005743357 12 1 0.000554695 0.001724075 0.000521837 13 1 0.000094960 -0.000084160 -0.000412659 14 6 0.003705022 0.003582225 -0.003116067 15 1 0.000269937 0.000187421 -0.000279991 16 1 -0.001265792 -0.001101481 -0.000858455 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009888 RMS 0.003128941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004631115 RMS 0.001891933 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 0.01516 0.01715 0.02084 0.02914 Eigenvalues --- 0.04104 0.04247 0.05274 0.05598 0.06078 Eigenvalues --- 0.06412 0.06421 0.06749 0.06911 0.07241 Eigenvalues --- 0.07933 0.08051 0.08120 0.08207 0.08628 Eigenvalues --- 0.09426 0.09976 0.14827 0.14841 0.15267 Eigenvalues --- 0.15987 0.18772 0.33442 0.36027 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39241 0.40183 0.41280 Eigenvalues --- 0.43293 0.532331000.000001000.000001000.00000 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 -0.01465 0.01098 0.01102 A5 A6 A7 A8 A9 1 -0.01290 0.01085 -0.01102 0.01465 -0.01085 A10 A11 A12 A13 A14 1 0.00132 0.01290 -0.01098 -0.00493 0.00000 A15 A16 A17 A18 A19 1 0.00493 0.00493 0.00000 -0.00493 -0.01098 A20 A21 A22 A23 A24 1 0.01290 0.00132 -0.01290 0.01098 -0.00132 A25 A26 A27 A28 A29 1 -0.01085 0.01465 -0.01102 0.01085 0.01102 A30 D1 D2 D3 D4 1 -0.01465 0.21651 0.21951 0.21004 0.21351 D5 D6 D7 D8 D9 1 0.21651 0.20704 0.20704 0.21004 0.20056 D10 D11 D12 D13 D14 1 -0.08909 -0.09016 -0.08104 -0.08211 -0.09692 D15 D16 D17 D18 D19 1 -0.09798 -0.09692 -0.09798 -0.08104 -0.08211 D20 D21 D22 D23 D24 1 -0.08909 -0.09016 -0.08211 -0.09016 -0.08104 D25 D26 D27 D28 D29 1 -0.08909 -0.09016 -0.08211 -0.08909 -0.08104 D30 D31 D32 D33 D34 1 -0.09798 -0.09692 -0.09798 -0.09692 0.20056 D35 D36 D37 D38 D39 1 0.20704 0.21004 0.21004 0.21651 0.21951 D40 D41 D42 1 0.20704 0.21351 0.21651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00612 2 R2 -0.00417 0.00000 0.00000 0.01516 3 R3 0.57657 0.00000 -0.00803 0.01715 4 R4 -0.06525 0.00345 0.00000 0.02084 5 R5 -0.00417 0.00000 0.00535 0.02914 6 R6 -0.00346 0.00000 0.00000 0.04104 7 R7 -0.06525 -0.00345 0.00000 0.04247 8 R8 0.00000 0.00000 0.00000 0.05274 9 R9 0.06525 0.00345 0.00000 0.05598 10 R10 0.00000 0.00000 0.00000 0.06078 11 R11 0.06525 -0.00345 0.00000 0.06412 12 R12 0.00346 0.00000 0.00002 0.06421 13 R13 0.00417 0.00000 0.00000 0.06749 14 R14 0.00417 0.00000 0.00000 0.06911 15 R15 0.00346 0.00000 -0.00286 0.07241 16 R16 -0.57657 0.00000 0.00000 0.07933 17 A1 0.01648 -0.00132 0.00000 0.08051 18 A2 -0.01077 -0.01465 0.00000 0.08120 19 A3 0.01758 0.01098 0.00145 0.08207 20 A4 -0.04335 0.01102 0.00000 0.08628 21 A5 0.03975 -0.01290 0.00000 0.09426 22 A6 -0.10770 0.01085 0.00181 0.09976 23 A7 -0.04335 -0.01102 0.00000 0.14827 24 A8 -0.01077 0.01465 0.00000 0.14841 25 A9 -0.10770 -0.01085 0.00000 0.15267 26 A10 0.01648 0.00132 -0.00370 0.15987 27 A11 0.03975 0.01290 0.00000 0.18772 28 A12 0.01758 -0.01098 0.00487 0.33442 29 A13 0.01110 -0.00493 -0.00012 0.36027 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.01110 0.00493 0.00000 0.36028 32 A16 0.01110 0.00493 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.01110 -0.00493 0.00000 0.36059 35 A19 -0.01758 -0.01098 0.00000 0.36059 36 A20 -0.03975 0.01290 0.00000 0.36065 37 A21 -0.01648 0.00132 0.00000 0.36367 38 A22 -0.03975 -0.01290 0.00000 0.39241 39 A23 -0.01758 0.01098 -0.00401 0.40183 40 A24 -0.01648 -0.00132 0.00000 0.41280 41 A25 0.10770 -0.01085 0.00000 0.43293 42 A26 0.01077 0.01465 -0.01245 0.53233 43 A27 0.04335 -0.01102 0.000001000.00000 44 A28 0.10770 0.01085 0.000001000.00000 45 A29 0.04335 0.01102 0.000001000.00000 46 A30 0.01077 -0.01465 0.000001000.00000 47 D1 -0.00901 0.21651 0.000001000.00000 48 D2 0.00000 0.21951 0.000001000.00000 49 D3 -0.00125 0.21004 0.000001000.00000 50 D4 0.00000 0.21351 0.000001000.00000 51 D5 0.00901 0.21651 0.000001000.00000 52 D6 0.00776 0.20704 0.000001000.00000 53 D7 -0.00776 0.20704 0.000001000.00000 54 D8 0.00125 0.21004 0.000001000.00000 55 D9 0.00000 0.20056 0.000001000.00000 56 D10 0.01517 -0.08909 0.000001000.00000 57 D11 0.01277 -0.09016 0.000001000.00000 58 D12 -0.16694 -0.08104 0.000001000.00000 59 D13 -0.16935 -0.08211 0.000001000.00000 60 D14 -0.05594 -0.09692 0.000001000.00000 61 D15 -0.05835 -0.09798 0.000001000.00000 62 D16 0.05594 -0.09692 0.000001000.00000 63 D17 0.05835 -0.09798 0.000001000.00000 64 D18 0.16694 -0.08104 0.000001000.00000 65 D19 0.16935 -0.08211 0.000001000.00000 66 D20 -0.01517 -0.08909 0.000001000.00000 67 D21 -0.01277 -0.09016 0.000001000.00000 68 D22 0.16935 -0.08211 0.000001000.00000 69 D23 -0.01277 -0.09016 0.000001000.00000 70 D24 0.16694 -0.08104 0.000001000.00000 71 D25 -0.01517 -0.08909 0.000001000.00000 72 D26 0.01277 -0.09016 0.000001000.00000 73 D27 -0.16935 -0.08211 0.000001000.00000 74 D28 0.01517 -0.08909 0.000001000.00000 75 D29 -0.16694 -0.08104 0.000001000.00000 76 D30 0.05835 -0.09798 0.000001000.00000 77 D31 0.05594 -0.09692 0.000001000.00000 78 D32 -0.05835 -0.09798 0.000001000.00000 79 D33 -0.05594 -0.09692 0.000001000.00000 80 D34 0.00000 0.20056 0.000001000.00000 81 D35 -0.00776 0.20704 0.000001000.00000 82 D36 0.00125 0.21004 0.000001000.00000 83 D37 -0.00125 0.21004 0.000001000.00000 84 D38 -0.00901 0.21651 0.000001000.00000 85 D39 0.00000 0.21951 0.000001000.00000 86 D40 0.00776 0.20704 0.000001000.00000 87 D41 0.00000 0.21351 0.000001000.00000 88 D42 0.00901 0.21651 0.000001000.00000 RFO step: Lambda0=6.118560996D-03 Lambda=-4.47467665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.03162514 RMS(Int)= 0.00080434 Iteration 2 RMS(Cart)= 0.00117474 RMS(Int)= 0.00021736 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00021736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02979 -0.00007 0.00000 -0.00002 -0.00002 2.02977 R2 2.02801 0.00005 0.00000 0.00068 0.00068 2.02870 R3 4.09572 0.00399 0.00000 -0.07462 -0.07461 4.02110 R4 2.60966 -0.00193 0.00000 0.00256 0.00256 2.61222 R5 2.02801 0.00005 0.00000 0.00068 0.00068 2.02870 R6 2.02979 -0.00007 0.00000 -0.00002 -0.00002 2.02977 R7 2.60966 -0.00193 0.00000 0.00256 0.00256 2.61222 R8 2.03590 -0.00150 0.00000 0.00002 0.00002 2.03592 R9 2.60966 -0.00193 0.00000 0.00256 0.00256 2.61222 R10 2.03590 -0.00150 0.00000 0.00002 0.00002 2.03592 R11 2.60966 -0.00193 0.00000 0.00256 0.00256 2.61222 R12 2.02979 -0.00007 0.00000 -0.00002 -0.00002 2.02977 R13 2.02801 0.00005 0.00000 0.00068 0.00068 2.02870 R14 2.02801 0.00005 0.00000 0.00068 0.00068 2.02870 R15 2.02979 -0.00007 0.00000 -0.00002 -0.00002 2.02977 R16 4.09572 0.00399 0.00000 -0.07462 -0.07461 4.02110 A1 2.01292 0.00007 0.00000 -0.00715 -0.00735 2.00558 A2 1.61162 -0.00191 0.00000 -0.00552 -0.00533 1.60629 A3 2.07553 -0.00012 0.00000 -0.00448 -0.00466 2.07088 A4 1.73906 0.00153 0.00000 0.01199 0.01223 1.75129 A5 2.10392 -0.00061 0.00000 -0.00712 -0.00764 2.09627 A6 1.75635 0.00173 0.00000 0.03375 0.03323 1.78958 A7 1.73906 0.00153 0.00000 0.01198 0.01223 1.75129 A8 1.61162 -0.00191 0.00000 -0.00552 -0.00533 1.60629 A9 1.75635 0.00173 0.00000 0.03375 0.03323 1.78958 A10 2.01292 0.00007 0.00000 -0.00715 -0.00735 2.00558 A11 2.10392 -0.00061 0.00000 -0.00711 -0.00764 2.09627 A12 2.07553 -0.00012 0.00000 -0.00448 -0.00466 2.07088 A13 2.05875 -0.00187 0.00000 -0.00254 -0.00247 2.05628 A14 2.10041 0.00328 0.00000 0.00082 0.00057 2.10097 A15 2.05875 -0.00187 0.00000 -0.00254 -0.00247 2.05628 A16 2.05875 -0.00187 0.00000 -0.00254 -0.00247 2.05628 A17 2.10041 0.00328 0.00000 0.00082 0.00057 2.10097 A18 2.05875 -0.00187 0.00000 -0.00254 -0.00247 2.05628 A19 2.07553 -0.00012 0.00000 -0.00448 -0.00466 2.07088 A20 2.10392 -0.00061 0.00000 -0.00711 -0.00764 2.09627 A21 2.01292 0.00007 0.00000 -0.00715 -0.00735 2.00558 A22 2.10392 -0.00061 0.00000 -0.00712 -0.00764 2.09627 A23 2.07553 -0.00012 0.00000 -0.00448 -0.00466 2.07088 A24 2.01292 0.00007 0.00000 -0.00715 -0.00735 2.00558 A25 1.75635 0.00173 0.00000 0.03375 0.03323 1.78958 A26 1.61162 -0.00191 0.00000 -0.00552 -0.00533 1.60629 A27 1.73906 0.00153 0.00000 0.01198 0.01223 1.75129 A28 1.75635 0.00173 0.00000 0.03375 0.03323 1.78958 A29 1.73906 0.00153 0.00000 0.01199 0.01223 1.75129 A30 1.61162 -0.00191 0.00000 -0.00552 -0.00533 1.60629 D1 -2.02784 0.00013 0.00000 0.00693 0.00709 -2.02074 D2 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D3 2.09451 -0.00031 0.00000 -0.00067 -0.00080 2.09371 D4 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D5 2.02784 -0.00013 0.00000 -0.00691 -0.00709 2.02074 D6 -2.16084 -0.00044 0.00000 -0.00759 -0.00789 -2.16873 D7 2.16084 0.00044 0.00000 0.00761 0.00789 2.16873 D8 -2.09451 0.00031 0.00000 0.00070 0.00080 -2.09371 D9 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D10 3.04415 -0.00166 0.00000 -0.06426 -0.06408 2.98008 D11 -0.48527 -0.00338 0.00000 -0.07695 -0.07689 -0.56216 D12 0.36804 -0.00009 0.00000 -0.01724 -0.01739 0.35065 D13 3.12180 -0.00181 0.00000 -0.02993 -0.03020 3.09160 D14 -1.51651 -0.00291 0.00000 -0.05214 -0.05216 -1.56866 D15 1.23726 -0.00463 0.00000 -0.06483 -0.06497 1.17229 D16 1.51651 0.00291 0.00000 0.05213 0.05216 1.56866 D17 -1.23726 0.00463 0.00000 0.06482 0.06497 -1.17229 D18 -0.36804 0.00009 0.00000 0.01723 0.01739 -0.35065 D19 -3.12180 0.00181 0.00000 0.02992 0.03020 -3.09160 D20 -3.04415 0.00166 0.00000 0.06425 0.06408 -2.98008 D21 0.48527 0.00338 0.00000 0.07694 0.07689 0.56216 D22 3.12180 -0.00181 0.00000 -0.02993 -0.03020 3.09160 D23 -0.48527 -0.00338 0.00000 -0.07695 -0.07689 -0.56216 D24 0.36804 -0.00009 0.00000 -0.01724 -0.01739 0.35065 D25 3.04415 -0.00166 0.00000 -0.06426 -0.06408 2.98008 D26 0.48527 0.00338 0.00000 0.07694 0.07689 0.56216 D27 -3.12180 0.00181 0.00000 0.02992 0.03020 -3.09160 D28 -3.04415 0.00166 0.00000 0.06425 0.06408 -2.98008 D29 -0.36804 0.00009 0.00000 0.01723 0.01739 -0.35065 D30 1.23726 -0.00463 0.00000 -0.06483 -0.06497 1.17229 D31 -1.51651 -0.00291 0.00000 -0.05214 -0.05216 -1.56866 D32 -1.23726 0.00463 0.00000 0.06482 0.06497 -1.17229 D33 1.51651 0.00291 0.00000 0.05213 0.05216 1.56866 D34 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D35 -2.16084 -0.00044 0.00000 -0.00759 -0.00789 -2.16873 D36 2.09451 -0.00031 0.00000 -0.00067 -0.00080 2.09371 D37 -2.09451 0.00031 0.00000 0.00070 0.00080 -2.09371 D38 2.02784 -0.00013 0.00000 -0.00691 -0.00709 2.02074 D39 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D40 2.16084 0.00044 0.00000 0.00761 0.00789 2.16873 D41 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D42 -2.02784 0.00013 0.00000 0.00693 0.00709 -2.02074 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.143587 0.001800 NO RMS Displacement 0.031550 0.001200 NO Predicted change in Energy=-2.280264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143587 0.260306 0.034805 2 1 0 -0.054971 -0.054879 1.042246 3 1 0 1.133389 0.043727 -0.319982 4 6 0 -0.922506 -1.394365 -0.773506 5 1 0 -0.125811 -1.910662 -1.274707 6 1 0 -1.159262 -1.768837 0.204973 7 6 0 -1.919760 -0.779335 -1.507025 8 1 0 -1.713963 -0.545841 -2.538452 9 6 0 -0.553040 1.341937 -0.470778 10 1 0 -0.239896 1.742043 -1.420815 11 6 0 -1.849585 1.591548 -0.061519 12 1 0 -2.131877 1.332288 0.941875 13 1 0 -2.402572 2.405400 -0.490865 14 6 0 -2.915678 -0.063123 -0.869830 15 1 0 -3.661772 0.451010 -1.445589 16 1 0 -3.236167 -0.381669 0.104602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074106 0.000000 3 H 1.073540 1.810411 0.000000 4 C 2.127877 2.417394 2.549607 0.000000 5 H 2.549607 2.969380 2.513308 1.073540 0.000000 6 H 2.417394 2.204117 2.969380 1.074106 1.810411 7 C 2.777678 3.240533 3.377606 1.382327 2.133572 8 H 3.274450 3.976769 3.657405 2.112210 2.445816 9 C 1.382327 2.118587 2.133572 2.777678 3.377606 10 H 2.112210 3.054471 2.445816 3.274450 3.657405 11 C 2.398795 2.673884 3.370561 3.206568 4.087627 12 H 2.673884 2.499569 3.730232 3.440893 4.410698 13 H 3.370561 3.730232 4.255551 4.087627 4.942311 14 C 3.206568 3.440893 4.087627 2.398795 3.370561 15 H 4.087627 4.410698 4.942311 3.370561 4.255551 16 H 3.440893 3.332563 4.410698 2.673884 3.730232 6 7 8 9 10 6 H 0.000000 7 C 2.118587 0.000000 8 H 3.054471 1.077364 0.000000 9 C 3.240533 2.727916 3.030960 0.000000 10 H 3.976769 3.030960 2.942176 1.077364 0.000000 11 C 3.440893 2.777678 3.274450 1.382327 2.112210 12 H 3.332563 3.240533 3.976769 2.118587 3.054471 13 H 4.410698 3.377606 3.657405 2.133572 2.445816 14 C 2.673884 1.382327 2.112210 2.777678 3.274450 15 H 3.730232 2.133572 2.445816 3.377606 3.657405 16 H 2.499569 2.118587 3.054471 3.240533 3.976769 11 12 13 14 15 11 C 0.000000 12 H 1.074106 0.000000 13 H 1.073540 1.810411 0.000000 14 C 2.127877 2.417394 2.549607 0.000000 15 H 2.549607 2.969380 2.513308 1.073540 0.000000 16 H 2.417394 2.204117 2.969380 1.074106 1.810411 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 1.199398 1.063938 0.185319 2 1 0 1.249784 1.102059 1.257566 3 1 0 2.127776 1.256654 -0.318131 4 6 0 1.199398 -1.063938 0.185319 5 1 0 2.127776 -1.256654 -0.318131 6 1 0 1.249784 -1.102059 1.257566 7 6 0 0.000000 -1.363958 -0.432954 8 1 0 0.000000 -1.471088 -1.504978 9 6 0 0.000000 1.363958 -0.432954 10 1 0 0.000000 1.471088 -1.504978 11 6 0 -1.199398 1.063938 0.185319 12 1 0 -1.249784 1.102059 1.257566 13 1 0 -2.127776 1.256654 -0.318131 14 6 0 -1.199398 -1.063938 0.185319 15 1 0 -2.127776 -1.256654 -0.318131 16 1 0 -1.249784 -1.102059 1.257566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493539 3.8258138 2.4272957 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 229.8093747618 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) = -231.601884540 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 0.000600414 0.000993885 -0.002736929 2 1 0.000872635 0.000705086 0.000500766 3 1 0.000166306 0.000247178 -0.000158821 4 6 0.000566340 0.000940998 -0.002762764 5 1 -0.000049330 -0.000087508 -0.000322316 6 1 -0.000305459 -0.001123420 -0.000392464 7 6 -0.002172472 -0.002976076 0.003822870 8 1 -0.001599721 -0.002368115 0.000373593 9 6 -0.000218025 0.000057400 0.005304731 10 1 0.000906394 0.001521598 0.002273729 11 6 0.000870597 0.000813429 -0.002723871 12 1 0.000284538 0.001097877 0.000472345 13 1 0.000175226 0.000241221 -0.000158390 14 6 0.000836523 0.000760542 -0.002749707 15 1 -0.000040410 -0.000093466 -0.000321885 16 1 -0.000893556 -0.000730629 -0.000420886 ------------------------------------------------------------------- Cartesian Forces: Max 0.005304731 RMS 0.001546806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003650692 RMS 0.001123962 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 0.01454 0.01701 0.02088 0.02977 Eigenvalues --- 0.04165 0.04182 0.05321 0.05557 0.06196 Eigenvalues --- 0.06226 0.06465 0.06635 0.06900 0.07248 Eigenvalues --- 0.07919 0.08145 0.08217 0.08349 0.08618 Eigenvalues --- 0.09707 0.10174 0.14763 0.14789 0.15738 Eigenvalues --- 0.16017 0.19035 0.33307 0.36027 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.39268 0.40115 0.41348 Eigenvalues --- 0.43189 0.529761000.000001000.000001000.00000 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 -0.01430 0.01024 0.01064 A5 A6 A7 A8 A9 1 -0.01207 0.01003 -0.01064 0.01430 -0.01003 A10 A11 A12 A13 A14 1 0.00131 0.01207 -0.01024 -0.00510 0.00000 A15 A16 A17 A18 A19 1 0.00510 0.00510 0.00000 -0.00510 -0.01024 A20 A21 A22 A23 A24 1 0.01207 0.00131 -0.01207 0.01024 -0.00131 A25 A26 A27 A28 A29 1 -0.01003 0.01430 -0.01064 0.01003 0.01064 A30 D1 D2 D3 D4 1 -0.01430 0.21578 0.21892 0.21055 0.21265 D5 D6 D7 D8 D9 1 0.21578 0.20741 0.20741 0.21055 0.20218 D10 D11 D12 D13 D14 1 -0.08877 -0.08990 -0.08174 -0.08288 -0.09652 D15 D16 D17 D18 D19 1 -0.09766 -0.09652 -0.09766 -0.08174 -0.08288 D20 D21 D22 D23 D24 1 -0.08877 -0.08990 -0.08288 -0.08990 -0.08174 D25 D26 D27 D28 D29 1 -0.08877 -0.08990 -0.08288 -0.08877 -0.08174 D30 D31 D32 D33 D34 1 -0.09766 -0.09652 -0.09766 -0.09652 0.20218 D35 D36 D37 D38 D39 1 0.20741 0.21055 0.21055 0.21578 0.21892 D40 D41 D42 1 0.20741 0.21265 0.21578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00607 2 R2 -0.00418 0.00000 0.00000 0.01454 3 R3 0.57785 0.00000 -0.00370 0.01701 4 R4 -0.06491 0.00329 0.00000 0.02088 5 R5 -0.00418 0.00000 -0.00211 0.02977 6 R6 -0.00346 0.00000 0.00000 0.04165 7 R7 -0.06491 -0.00329 0.00000 0.04182 8 R8 0.00000 0.00000 0.00000 0.05321 9 R9 0.06491 0.00329 0.00000 0.05557 10 R10 0.00000 0.00000 0.00046 0.06196 11 R11 0.06491 -0.00329 0.00000 0.06226 12 R12 0.00346 0.00000 0.00000 0.06465 13 R13 0.00418 0.00000 0.00000 0.06635 14 R14 0.00418 0.00000 0.00000 0.06900 15 R15 0.00346 0.00000 0.00044 0.07248 16 R16 -0.57785 0.00000 0.00000 0.07919 17 A1 0.01795 -0.00131 0.00000 0.08145 18 A2 -0.01042 -0.01430 0.00000 0.08217 19 A3 0.01984 0.01024 0.00033 0.08349 20 A4 -0.04458 0.01064 0.00000 0.08618 21 A5 0.04381 -0.01207 0.00000 0.09707 22 A6 -0.10778 0.01003 0.00107 0.10174 23 A7 -0.04458 -0.01064 0.00000 0.14763 24 A8 -0.01042 0.01430 0.00000 0.14789 25 A9 -0.10778 -0.01003 0.00000 0.15738 26 A10 0.01795 0.00131 -0.00127 0.16017 27 A11 0.04381 0.01207 0.00000 0.19035 28 A12 0.01984 -0.01024 0.00384 0.33307 29 A13 0.01040 -0.00510 0.00019 0.36027 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.01040 0.00510 0.00000 0.36028 32 A16 0.01040 0.00510 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.01040 -0.00510 0.00000 0.36059 35 A19 -0.01984 -0.01024 0.00000 0.36059 36 A20 -0.04381 0.01207 0.00023 0.36066 37 A21 -0.01795 0.00131 0.00000 0.36367 38 A22 -0.04381 -0.01207 0.00000 0.39268 39 A23 -0.01984 0.01024 -0.00384 0.40115 40 A24 -0.01795 -0.00131 0.00000 0.41348 41 A25 0.10778 -0.01003 0.00000 0.43189 42 A26 0.01042 0.01430 -0.00776 0.52976 43 A27 0.04458 -0.01064 0.000001000.00000 44 A28 0.10778 0.01003 0.000001000.00000 45 A29 0.04458 0.01064 0.000001000.00000 46 A30 0.01042 -0.01430 0.000001000.00000 47 D1 -0.01041 0.21578 0.000001000.00000 48 D2 0.00000 0.21892 0.000001000.00000 49 D3 -0.00052 0.21055 0.000001000.00000 50 D4 0.00000 0.21265 0.000001000.00000 51 D5 0.01041 0.21578 0.000001000.00000 52 D6 0.00990 0.20741 0.000001000.00000 53 D7 -0.00990 0.20741 0.000001000.00000 54 D8 0.00052 0.21055 0.000001000.00000 55 D9 0.00000 0.20218 0.000001000.00000 56 D10 0.01512 -0.08877 0.000001000.00000 57 D11 0.01279 -0.08990 0.000001000.00000 58 D12 -0.16545 -0.08174 0.000001000.00000 59 D13 -0.16778 -0.08288 0.000001000.00000 60 D14 -0.05459 -0.09652 0.000001000.00000 61 D15 -0.05692 -0.09766 0.000001000.00000 62 D16 0.05459 -0.09652 0.000001000.00000 63 D17 0.05692 -0.09766 0.000001000.00000 64 D18 0.16545 -0.08174 0.000001000.00000 65 D19 0.16778 -0.08288 0.000001000.00000 66 D20 -0.01512 -0.08877 0.000001000.00000 67 D21 -0.01279 -0.08990 0.000001000.00000 68 D22 0.16778 -0.08288 0.000001000.00000 69 D23 -0.01279 -0.08990 0.000001000.00000 70 D24 0.16545 -0.08174 0.000001000.00000 71 D25 -0.01512 -0.08877 0.000001000.00000 72 D26 0.01279 -0.08990 0.000001000.00000 73 D27 -0.16778 -0.08288 0.000001000.00000 74 D28 0.01512 -0.08877 0.000001000.00000 75 D29 -0.16545 -0.08174 0.000001000.00000 76 D30 0.05692 -0.09766 0.000001000.00000 77 D31 0.05459 -0.09652 0.000001000.00000 78 D32 -0.05692 -0.09766 0.000001000.00000 79 D33 -0.05459 -0.09652 0.000001000.00000 80 D34 0.00000 0.20218 0.000001000.00000 81 D35 -0.00990 0.20741 0.000001000.00000 82 D36 0.00052 0.21055 0.000001000.00000 83 D37 -0.00052 0.21055 0.000001000.00000 84 D38 -0.01041 0.21578 0.000001000.00000 85 D39 0.00000 0.21892 0.000001000.00000 86 D40 0.00990 0.20741 0.000001000.00000 87 D41 0.00000 0.21265 0.000001000.00000 88 D42 0.01041 0.21578 0.000001000.00000 RFO step: Lambda0=6.066057828D-03 Lambda=-1.12049789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02169774 RMS(Int)= 0.00038478 Iteration 2 RMS(Cart)= 0.00050097 RMS(Int)= 0.00012467 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02977 0.00010 0.00000 0.00065 0.00065 2.03041 R2 2.02870 0.00016 0.00000 0.00104 0.00104 2.02974 R3 4.02110 0.00365 0.00000 -0.03848 -0.03846 3.98265 R4 2.61222 -0.00078 0.00000 0.00284 0.00281 2.61503 R5 2.02870 0.00016 0.00000 0.00104 0.00104 2.02974 R6 2.02977 0.00010 0.00000 0.00065 0.00065 2.03041 R7 2.61222 -0.00078 0.00000 0.00283 0.00281 2.61503 R8 2.03592 -0.00118 0.00000 -0.00061 -0.00061 2.03532 R9 2.61222 -0.00078 0.00000 0.00284 0.00281 2.61503 R10 2.03592 -0.00118 0.00000 -0.00061 -0.00061 2.03532 R11 2.61222 -0.00078 0.00000 0.00283 0.00281 2.61503 R12 2.02977 0.00010 0.00000 0.00065 0.00065 2.03041 R13 2.02870 0.00016 0.00000 0.00104 0.00104 2.02974 R14 2.02870 0.00016 0.00000 0.00104 0.00104 2.02974 R15 2.02977 0.00010 0.00000 0.00065 0.00065 2.03041 R16 4.02110 0.00365 0.00000 -0.03848 -0.03846 3.98265 A1 2.00558 -0.00003 0.00000 -0.00659 -0.00676 1.99882 A2 1.60629 -0.00062 0.00000 0.00409 0.00422 1.61051 A3 2.07088 -0.00003 0.00000 -0.00260 -0.00277 2.06810 A4 1.75129 0.00110 0.00000 0.00942 0.00959 1.76088 A5 2.09627 -0.00038 0.00000 -0.00707 -0.00729 2.08899 A6 1.78958 0.00040 0.00000 0.01889 0.01856 1.80814 A7 1.75129 0.00110 0.00000 0.00941 0.00959 1.76088 A8 1.60629 -0.00062 0.00000 0.00411 0.00422 1.61051 A9 1.78958 0.00040 0.00000 0.01888 0.01856 1.80814 A10 2.00558 -0.00003 0.00000 -0.00659 -0.00676 1.99882 A11 2.09627 -0.00038 0.00000 -0.00706 -0.00729 2.08899 A12 2.07088 -0.00003 0.00000 -0.00261 -0.00277 2.06810 A13 2.05628 -0.00148 0.00000 -0.00297 -0.00294 2.05334 A14 2.10097 0.00286 0.00000 0.00638 0.00627 2.10725 A15 2.05628 -0.00148 0.00000 -0.00297 -0.00294 2.05334 A16 2.05628 -0.00148 0.00000 -0.00297 -0.00294 2.05334 A17 2.10097 0.00286 0.00000 0.00638 0.00627 2.10725 A18 2.05628 -0.00148 0.00000 -0.00297 -0.00294 2.05334 A19 2.07088 -0.00003 0.00000 -0.00261 -0.00277 2.06810 A20 2.09627 -0.00038 0.00000 -0.00706 -0.00729 2.08899 A21 2.00558 -0.00003 0.00000 -0.00659 -0.00676 1.99882 A22 2.09627 -0.00038 0.00000 -0.00707 -0.00729 2.08899 A23 2.07088 -0.00003 0.00000 -0.00260 -0.00277 2.06810 A24 2.00558 -0.00003 0.00000 -0.00659 -0.00676 1.99882 A25 1.78958 0.00040 0.00000 0.01888 0.01856 1.80814 A26 1.60629 -0.00062 0.00000 0.00411 0.00422 1.61051 A27 1.75129 0.00110 0.00000 0.00941 0.00959 1.76088 A28 1.78958 0.00040 0.00000 0.01889 0.01856 1.80814 A29 1.75129 0.00110 0.00000 0.00942 0.00959 1.76088 A30 1.60629 -0.00062 0.00000 0.00409 0.00422 1.61051 D1 -2.02074 0.00003 0.00000 0.00475 0.00472 -2.01603 D2 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D3 2.09371 -0.00014 0.00000 0.00172 0.00163 2.09534 D4 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D5 2.02074 -0.00003 0.00000 -0.00455 -0.00472 2.01603 D6 -2.16873 -0.00016 0.00000 -0.00293 -0.00309 -2.17182 D7 2.16873 0.00016 0.00000 0.00313 0.00309 2.17182 D8 -2.09371 0.00014 0.00000 -0.00152 -0.00163 -2.09534 D9 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D10 2.98008 -0.00104 0.00000 -0.05632 -0.05621 2.92386 D11 -0.56216 -0.00168 0.00000 -0.05585 -0.05584 -0.61800 D12 0.35065 -0.00008 0.00000 -0.01946 -0.01957 0.33108 D13 3.09160 -0.00071 0.00000 -0.01899 -0.01919 3.07241 D14 -1.56866 -0.00155 0.00000 -0.04115 -0.04112 -1.60979 D15 1.17229 -0.00218 0.00000 -0.04068 -0.04075 1.13153 D16 1.56866 0.00155 0.00000 0.04106 0.04112 1.60979 D17 -1.17229 0.00218 0.00000 0.04059 0.04075 -1.13153 D18 -0.35065 0.00008 0.00000 0.01938 0.01957 -0.33108 D19 -3.09160 0.00071 0.00000 0.01891 0.01919 -3.07241 D20 -2.98008 0.00104 0.00000 0.05624 0.05621 -2.92386 D21 0.56216 0.00168 0.00000 0.05577 0.05584 0.61800 D22 3.09160 -0.00071 0.00000 -0.01899 -0.01919 3.07241 D23 -0.56216 -0.00168 0.00000 -0.05585 -0.05584 -0.61800 D24 0.35065 -0.00008 0.00000 -0.01946 -0.01957 0.33108 D25 2.98008 -0.00104 0.00000 -0.05632 -0.05621 2.92386 D26 0.56216 0.00168 0.00000 0.05577 0.05584 0.61800 D27 -3.09160 0.00071 0.00000 0.01891 0.01919 -3.07241 D28 -2.98008 0.00104 0.00000 0.05624 0.05621 -2.92386 D29 -0.35065 0.00008 0.00000 0.01938 0.01957 -0.33108 D30 1.17229 -0.00218 0.00000 -0.04068 -0.04075 1.13153 D31 -1.56866 -0.00155 0.00000 -0.04115 -0.04112 -1.60979 D32 -1.17229 0.00218 0.00000 0.04059 0.04075 -1.13153 D33 1.56866 0.00155 0.00000 0.04106 0.04112 1.60979 D34 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D35 -2.16873 -0.00016 0.00000 -0.00293 -0.00309 -2.17182 D36 2.09371 -0.00014 0.00000 0.00172 0.00163 2.09534 D37 -2.09371 0.00014 0.00000 -0.00152 -0.00163 -2.09534 D38 2.02074 -0.00003 0.00000 -0.00455 -0.00472 2.01603 D39 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D40 2.16873 0.00016 0.00000 0.00313 0.00309 2.17182 D41 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D42 -2.02074 0.00003 0.00000 0.00475 0.00472 -2.01603 Item Value Threshold Converged? Maximum Force 0.003651 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.101576 0.001800 NO RMS Displacement 0.021730 0.001200 NO Predicted change in Energy=-5.865005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142039 0.251322 0.028451 2 1 0 -0.041942 -0.068267 1.037635 3 1 0 1.134056 0.048107 -0.329711 4 6 0 -0.913858 -1.387524 -0.772129 5 1 0 -0.125188 -1.906351 -1.284469 6 1 0 -1.140587 -1.773462 0.204643 7 6 0 -1.930639 -0.795133 -1.500262 8 1 0 -1.749605 -0.599593 -2.543819 9 6 0 -0.548721 1.349725 -0.452493 10 1 0 -0.213718 1.784239 -1.379311 11 6 0 -1.856857 1.586387 -0.068150 12 1 0 -2.148878 1.338957 0.935813 13 1 0 -2.398138 2.407263 -0.500411 14 6 0 -2.912754 -0.052459 -0.868730 15 1 0 -3.657381 0.452805 -1.455169 16 1 0 -3.247523 -0.366237 0.102821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074448 0.000000 3 H 1.074091 1.807249 0.000000 4 C 2.107525 2.403315 2.539827 0.000000 5 H 2.539827 2.962709 2.513397 1.074091 0.000000 6 H 2.403315 2.192849 2.962709 1.074448 1.807249 7 C 2.779933 3.245987 3.387270 1.383817 2.130968 8 H 3.304383 4.003153 3.692870 2.111444 2.435634 9 C 1.383817 2.118493 2.130968 2.779933 3.387270 10 H 2.111444 3.050069 2.435634 3.304383 3.692870 11 C 2.405685 2.693428 3.373467 3.198278 4.083788 12 H 2.693428 2.535710 3.747732 3.446163 4.422329 13 H 3.373467 3.747732 4.251017 4.083788 4.938452 14 C 3.198278 3.446163 4.083788 2.405685 3.373467 15 H 4.083788 4.422329 4.938452 3.373467 4.251017 16 H 3.446163 3.352374 4.422329 2.693428 3.747732 6 7 8 9 10 6 H 0.000000 7 C 2.118493 0.000000 8 H 3.050069 1.077043 0.000000 9 C 3.245987 2.758248 3.100904 0.000000 10 H 4.003153 3.100904 3.065564 1.077043 0.000000 11 C 3.446163 2.779933 3.304383 1.383817 2.111444 12 H 3.352374 3.245987 4.003153 2.118493 3.050069 13 H 4.422329 3.387270 3.692870 2.130968 2.435634 14 C 2.693428 1.383817 2.111444 2.779933 3.304383 15 H 3.747732 2.130968 2.435634 3.387270 3.692870 16 H 2.535710 2.118493 3.050069 3.245987 4.003153 11 12 13 14 15 11 C 0.000000 12 H 1.074448 0.000000 13 H 1.074091 1.807249 0.000000 14 C 2.107525 2.403315 2.539827 0.000000 15 H 2.539827 2.962709 2.513397 1.074091 0.000000 16 H 2.403315 2.192849 2.962709 1.074448 1.807249 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 1.202842 1.053763 0.180784 2 1 0 1.267855 1.096424 1.252414 3 1 0 2.125508 1.256698 -0.330270 4 6 0 1.202842 -1.053763 0.180784 5 1 0 2.125508 -1.256698 -0.330270 6 1 0 1.267855 -1.096424 1.252414 7 6 0 0.000000 -1.379124 -0.421096 8 1 0 0.000000 -1.532782 -1.487121 9 6 0 0.000000 1.379124 -0.421096 10 1 0 0.000000 1.532782 -1.487121 11 6 0 -1.202842 1.053763 0.180784 12 1 0 -1.267855 1.096424 1.252414 13 1 0 -2.125508 1.256698 -0.330270 14 6 0 -1.202842 -1.053763 0.180784 15 1 0 -2.125508 -1.256698 -0.330270 16 1 0 -1.267855 -1.096424 1.252414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456115 3.8305148 2.4176594 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 229.7036976217 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) = -231.602530144 A.U. after 10 cycles Convg = 0.1766D-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 0.001353751 0.002516220 -0.000378898 2 1 0.000051876 -0.000104136 0.000055024 3 1 0.000075974 0.000291891 -0.000059366 4 6 -0.001142263 -0.001357815 -0.002271374 5 1 -0.000167009 -0.000085240 -0.000243596 6 1 0.000086031 -0.000051125 0.000080920 7 6 -0.000424460 -0.000478556 0.002169217 8 1 -0.000511262 -0.000731424 0.000470613 9 6 -0.000664167 -0.000850603 0.001987471 10 1 0.000136192 0.000273482 0.000961513 11 6 0.001830331 0.002197911 -0.000355866 12 1 -0.000119466 0.000010303 0.000046744 13 1 0.000244225 0.000179517 -0.000051235 14 6 -0.000665682 -0.001676123 -0.002248342 15 1 0.000001241 -0.000197615 -0.000235465 16 1 -0.000085311 0.000063314 0.000072640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516220 RMS 0.000978302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002902836 RMS 0.000647059 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 0.01418 0.01750 0.02083 0.03053 Eigenvalues --- 0.04119 0.04214 0.05346 0.05532 0.06048 Eigenvalues --- 0.06228 0.06494 0.06694 0.06915 0.07220 Eigenvalues --- 0.07902 0.08198 0.08269 0.08418 0.08653 Eigenvalues --- 0.09876 0.10286 0.14781 0.14813 0.16002 Eigenvalues --- 0.16025 0.19218 0.33154 0.36027 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.39286 0.40025 0.41417 Eigenvalues --- 0.43129 0.525971000.000001000.000001000.00000 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 0.00317 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00317 0.00000 0.00317 0.00000 R11 R12 R13 R14 R15 1 -0.00317 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00129 -0.01408 0.00981 0.01042 A5 A6 A7 A8 A9 1 -0.01160 0.00949 -0.01042 0.01408 -0.00949 A10 A11 A12 A13 A14 1 0.00129 0.01160 -0.00981 -0.00507 0.00000 A15 A16 A17 A18 A19 1 0.00507 0.00507 0.00000 -0.00507 -0.00981 A20 A21 A22 A23 A24 1 0.01160 0.00129 -0.01160 0.00981 -0.00129 A25 A26 A27 A28 A29 1 -0.00949 0.01408 -0.01042 0.00949 0.01042 A30 D1 D2 D3 D4 1 -0.01408 0.21535 0.21853 0.21077 0.21217 D5 D6 D7 D8 D9 1 0.21535 0.20759 0.20759 0.21077 0.20301 D10 D11 D12 D13 D14 1 -0.08867 -0.08979 -0.08228 -0.08340 -0.09639 D15 D16 D17 D18 D19 1 -0.09751 -0.09639 -0.09751 -0.08228 -0.08340 D20 D21 D22 D23 D24 1 -0.08867 -0.08979 -0.08340 -0.08979 -0.08228 D25 D26 D27 D28 D29 1 -0.08867 -0.08979 -0.08340 -0.08867 -0.08228 D30 D31 D32 D33 D34 1 -0.09751 -0.09639 -0.09751 -0.09639 0.20301 D35 D36 D37 D38 D39 1 0.20759 0.21077 0.21077 0.21535 0.21853 D40 D41 D42 1 0.20759 0.21217 0.21535 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00604 2 R2 -0.00418 0.00000 0.00000 0.01418 3 R3 0.57893 0.00000 -0.00062 0.01750 4 R4 -0.06463 0.00317 0.00000 0.02083 5 R5 -0.00418 0.00000 -0.00010 0.03053 6 R6 -0.00346 0.00000 0.00000 0.04119 7 R7 -0.06463 -0.00317 0.00000 0.04214 8 R8 0.00000 0.00000 0.00000 0.05346 9 R9 0.06463 0.00317 0.00000 0.05532 10 R10 0.00000 0.00000 0.00032 0.06048 11 R11 0.06463 -0.00317 0.00000 0.06228 12 R12 0.00346 0.00000 0.00000 0.06494 13 R13 0.00418 0.00000 0.00000 0.06694 14 R14 0.00418 0.00000 0.00000 0.06915 15 R15 0.00346 0.00000 0.00006 0.07220 16 R16 -0.57893 0.00000 0.00000 0.07902 17 A1 0.01933 -0.00129 0.00000 0.08198 18 A2 -0.00985 -0.01408 0.00000 0.08269 19 A3 0.02190 0.00981 0.00035 0.08418 20 A4 -0.04579 0.01042 0.00000 0.08653 21 A5 0.04652 -0.01160 0.00000 0.09876 22 A6 -0.10791 0.00949 0.00034 0.10286 23 A7 -0.04579 -0.01042 0.00000 0.14781 24 A8 -0.00985 0.01408 0.00000 0.14813 25 A9 -0.10791 -0.00949 0.00000 0.16002 26 A10 0.01933 0.00129 -0.00094 0.16025 27 A11 0.04652 0.01160 0.00000 0.19218 28 A12 0.02190 -0.00981 0.00229 0.33154 29 A13 0.00988 -0.00507 0.00015 0.36027 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00988 0.00507 0.00000 0.36028 32 A16 0.00988 0.00507 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00988 -0.00507 0.00000 0.36059 35 A19 -0.02190 -0.00981 0.00000 0.36059 36 A20 -0.04652 0.01160 0.00005 0.36066 37 A21 -0.01933 0.00129 0.00000 0.36367 38 A22 -0.04652 -0.01160 0.00000 0.39286 39 A23 -0.02190 0.00981 -0.00188 0.40025 40 A24 -0.01933 -0.00129 0.00000 0.41417 41 A25 0.10791 -0.00949 0.00000 0.43129 42 A26 0.00985 0.01408 -0.00514 0.52597 43 A27 0.04579 -0.01042 0.000001000.00000 44 A28 0.10791 0.00949 0.000001000.00000 45 A29 0.04579 0.01042 0.000001000.00000 46 A30 0.00985 -0.01408 0.000001000.00000 47 D1 -0.01135 0.21535 0.000001000.00000 48 D2 0.00000 0.21853 0.000001000.00000 49 D3 -0.00014 0.21077 0.000001000.00000 50 D4 0.00000 0.21217 0.000001000.00000 51 D5 0.01135 0.21535 0.000001000.00000 52 D6 0.01121 0.20759 0.000001000.00000 53 D7 -0.01121 0.20759 0.000001000.00000 54 D8 0.00014 0.21077 0.000001000.00000 55 D9 0.00000 0.20301 0.000001000.00000 56 D10 0.01506 -0.08867 0.000001000.00000 57 D11 0.01287 -0.08979 0.000001000.00000 58 D12 -0.16425 -0.08228 0.000001000.00000 59 D13 -0.16644 -0.08340 0.000001000.00000 60 D14 -0.05336 -0.09639 0.000001000.00000 61 D15 -0.05555 -0.09751 0.000001000.00000 62 D16 0.05336 -0.09639 0.000001000.00000 63 D17 0.05555 -0.09751 0.000001000.00000 64 D18 0.16425 -0.08228 0.000001000.00000 65 D19 0.16644 -0.08340 0.000001000.00000 66 D20 -0.01506 -0.08867 0.000001000.00000 67 D21 -0.01287 -0.08979 0.000001000.00000 68 D22 0.16644 -0.08340 0.000001000.00000 69 D23 -0.01287 -0.08979 0.000001000.00000 70 D24 0.16425 -0.08228 0.000001000.00000 71 D25 -0.01506 -0.08867 0.000001000.00000 72 D26 0.01287 -0.08979 0.000001000.00000 73 D27 -0.16644 -0.08340 0.000001000.00000 74 D28 0.01506 -0.08867 0.000001000.00000 75 D29 -0.16425 -0.08228 0.000001000.00000 76 D30 0.05555 -0.09751 0.000001000.00000 77 D31 0.05336 -0.09639 0.000001000.00000 78 D32 -0.05555 -0.09751 0.000001000.00000 79 D33 -0.05336 -0.09639 0.000001000.00000 80 D34 0.00000 0.20301 0.000001000.00000 81 D35 -0.01121 0.20759 0.000001000.00000 82 D36 0.00014 0.21077 0.000001000.00000 83 D37 -0.00014 0.21077 0.000001000.00000 84 D38 -0.01135 0.21535 0.000001000.00000 85 D39 0.00000 0.21853 0.000001000.00000 86 D40 0.01121 0.20759 0.000001000.00000 87 D41 0.00000 0.21217 0.000001000.00000 88 D42 0.01135 0.21535 0.000001000.00000 RFO step: Lambda0=6.040086338D-03 Lambda=-1.06686394D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522932 RMS(Int)= 0.00001606 Iteration 2 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00007 0.00000 0.00032 0.00032 2.03073 R2 2.02974 0.00003 0.00000 0.00018 0.00018 2.02992 R3 3.98265 0.00290 0.00000 0.00362 0.00362 3.98627 R4 2.61503 -0.00086 0.00000 -0.00044 -0.00044 2.61459 R5 2.02974 0.00003 0.00000 0.00018 0.00018 2.02992 R6 2.03041 0.00007 0.00000 0.00032 0.00032 2.03073 R7 2.61503 -0.00086 0.00000 -0.00044 -0.00044 2.61459 R8 2.03532 -0.00067 0.00000 -0.00025 -0.00025 2.03506 R9 2.61503 -0.00086 0.00000 -0.00044 -0.00044 2.61459 R10 2.03532 -0.00067 0.00000 -0.00025 -0.00025 2.03506 R11 2.61503 -0.00086 0.00000 -0.00044 -0.00044 2.61459 R12 2.03041 0.00007 0.00000 0.00032 0.00032 2.03073 R13 2.02974 0.00003 0.00000 0.00018 0.00018 2.02992 R14 2.02974 0.00003 0.00000 0.00018 0.00018 2.02992 R15 2.03041 0.00007 0.00000 0.00032 0.00032 2.03073 R16 3.98265 0.00290 0.00000 0.00362 0.00362 3.98627 A1 1.99882 0.00004 0.00000 -0.00067 -0.00067 1.99815 A2 1.61051 -0.00049 0.00000 -0.00080 -0.00079 1.60972 A3 2.06810 0.00014 0.00000 0.00124 0.00125 2.06935 A4 1.76088 0.00063 0.00000 0.00143 0.00143 1.76231 A5 2.08899 -0.00024 0.00000 -0.00215 -0.00216 2.08683 A6 1.80814 -0.00003 0.00000 0.00237 0.00236 1.81049 A7 1.76088 0.00063 0.00000 0.00143 0.00143 1.76231 A8 1.61051 -0.00049 0.00000 -0.00080 -0.00079 1.60972 A9 1.80814 -0.00003 0.00000 0.00237 0.00236 1.81049 A10 1.99882 0.00004 0.00000 -0.00067 -0.00067 1.99815 A11 2.08899 -0.00024 0.00000 -0.00215 -0.00216 2.08683 A12 2.06810 0.00014 0.00000 0.00124 0.00125 2.06935 A13 2.05334 -0.00081 0.00000 -0.00088 -0.00089 2.05245 A14 2.10725 0.00164 0.00000 0.00285 0.00286 2.11011 A15 2.05334 -0.00081 0.00000 -0.00088 -0.00089 2.05245 A16 2.05334 -0.00081 0.00000 -0.00088 -0.00089 2.05245 A17 2.10725 0.00164 0.00000 0.00285 0.00286 2.11011 A18 2.05334 -0.00081 0.00000 -0.00088 -0.00089 2.05245 A19 2.06810 0.00014 0.00000 0.00124 0.00125 2.06935 A20 2.08899 -0.00024 0.00000 -0.00215 -0.00216 2.08683 A21 1.99882 0.00004 0.00000 -0.00067 -0.00067 1.99815 A22 2.08899 -0.00024 0.00000 -0.00215 -0.00216 2.08683 A23 2.06810 0.00014 0.00000 0.00124 0.00125 2.06935 A24 1.99882 0.00004 0.00000 -0.00067 -0.00067 1.99815 A25 1.80814 -0.00003 0.00000 0.00237 0.00236 1.81049 A26 1.61051 -0.00049 0.00000 -0.00080 -0.00079 1.60972 A27 1.76088 0.00063 0.00000 0.00143 0.00143 1.76231 A28 1.80814 -0.00003 0.00000 0.00237 0.00236 1.81049 A29 1.76088 0.00063 0.00000 0.00143 0.00143 1.76231 A30 1.61051 -0.00049 0.00000 -0.00080 -0.00079 1.60972 D1 -2.01603 -0.00002 0.00000 0.00070 0.00068 -2.01535 D2 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D3 2.09534 -0.00001 0.00000 0.00152 0.00150 2.09684 D4 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D5 2.01603 0.00002 0.00000 -0.00066 -0.00068 2.01535 D6 -2.17182 0.00001 0.00000 0.00084 0.00082 -2.17099 D7 2.17182 -0.00001 0.00000 -0.00080 -0.00082 2.17099 D8 -2.09534 0.00001 0.00000 -0.00148 -0.00150 -2.09684 D9 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D10 2.92386 -0.00013 0.00000 -0.01009 -0.01009 2.91377 D11 -0.61800 -0.00029 0.00000 -0.00733 -0.00734 -0.62534 D12 0.33108 -0.00003 0.00000 -0.00678 -0.00678 0.32430 D13 3.07241 -0.00019 0.00000 -0.00402 -0.00403 3.06837 D14 -1.60979 -0.00068 0.00000 -0.00920 -0.00919 -1.61898 D15 1.13153 -0.00084 0.00000 -0.00644 -0.00644 1.12509 D16 1.60979 0.00068 0.00000 0.00918 0.00919 1.61898 D17 -1.13153 0.00084 0.00000 0.00642 0.00644 -1.12509 D18 -0.33108 0.00003 0.00000 0.00676 0.00678 -0.32430 D19 -3.07241 0.00019 0.00000 0.00400 0.00403 -3.06837 D20 -2.92386 0.00013 0.00000 0.01007 0.01009 -2.91377 D21 0.61800 0.00029 0.00000 0.00731 0.00734 0.62534 D22 3.07241 -0.00019 0.00000 -0.00402 -0.00403 3.06837 D23 -0.61800 -0.00029 0.00000 -0.00733 -0.00734 -0.62534 D24 0.33108 -0.00003 0.00000 -0.00678 -0.00678 0.32430 D25 2.92386 -0.00013 0.00000 -0.01009 -0.01009 2.91377 D26 0.61800 0.00029 0.00000 0.00731 0.00734 0.62534 D27 -3.07241 0.00019 0.00000 0.00400 0.00403 -3.06837 D28 -2.92386 0.00013 0.00000 0.01007 0.01009 -2.91377 D29 -0.33108 0.00003 0.00000 0.00676 0.00678 -0.32430 D30 1.13153 -0.00084 0.00000 -0.00644 -0.00644 1.12509 D31 -1.60979 -0.00068 0.00000 -0.00920 -0.00919 -1.61898 D32 -1.13153 0.00084 0.00000 0.00642 0.00644 -1.12509 D33 1.60979 0.00068 0.00000 0.00918 0.00919 1.61898 D34 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D35 -2.17182 0.00001 0.00000 0.00084 0.00082 -2.17099 D36 2.09534 -0.00001 0.00000 0.00152 0.00150 2.09684 D37 -2.09534 0.00001 0.00000 -0.00148 -0.00150 -2.09684 D38 2.01603 0.00002 0.00000 -0.00066 -0.00068 2.01535 D39 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D40 2.17182 -0.00001 0.00000 -0.00080 -0.00082 2.17099 D41 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D42 -2.01603 -0.00002 0.00000 0.00070 0.00068 -2.01535 Item Value Threshold Converged? Maximum Force 0.002903 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.022640 0.001800 NO RMS Displacement 0.005237 0.001200 NO Predicted change in Energy=-5.343990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143239 0.251733 0.028548 2 1 0 -0.037322 -0.071034 1.037516 3 1 0 1.135122 0.051781 -0.332091 4 6 0 -0.913618 -1.388602 -0.772760 5 1 0 -0.126614 -1.906545 -1.288739 6 1 0 -1.136085 -1.776413 0.204434 7 6 0 -1.933517 -0.799323 -1.498608 8 1 0 -1.757582 -0.611573 -2.544328 9 6 0 -0.547519 1.351868 -0.447745 10 1 0 -0.208162 1.793264 -1.369558 11 6 0 -1.856940 1.587655 -0.068115 12 1 0 -2.153181 1.342150 0.935263 13 1 0 -2.394997 2.409551 -0.502692 14 6 0 -2.913798 -0.052680 -0.869423 15 1 0 -3.656733 0.451225 -1.459339 16 1 0 -3.251944 -0.363228 0.102181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074615 0.000000 3 H 1.074185 1.807078 0.000000 4 C 2.109441 2.404368 2.542878 0.000000 5 H 2.542878 2.964546 2.518371 1.074185 0.000000 6 H 2.404368 2.193085 2.964546 1.074615 1.807078 7 C 2.783854 3.249291 3.391414 1.383582 2.129527 8 H 3.313323 4.010123 3.701590 2.110569 2.431772 9 C 1.383582 2.119188 2.129527 2.783854 3.391414 10 H 2.110569 3.049394 2.431772 3.313323 3.701590 11 C 2.407228 2.699015 3.373579 3.200702 4.085754 12 H 2.699015 2.546450 3.752889 3.451213 4.427999 13 H 3.373579 3.752889 4.248520 4.085754 4.938837 14 C 3.200702 3.451213 4.085754 2.407228 3.373579 15 H 4.085754 4.427999 4.938837 3.373579 4.248520 16 H 3.451213 3.360659 4.427999 2.699015 3.752889 6 7 8 9 10 6 H 0.000000 7 C 2.119188 0.000000 8 H 3.049394 1.076909 0.000000 9 C 3.249291 2.766393 3.116892 0.000000 10 H 4.010123 3.116892 3.092576 1.076909 0.000000 11 C 3.451213 2.783854 3.313323 1.383582 2.110569 12 H 3.360659 3.249291 4.010123 2.119188 3.049394 13 H 4.427999 3.391414 3.701590 2.129527 2.431772 14 C 2.699015 1.383582 2.110569 2.783854 3.313323 15 H 3.752889 2.129527 2.431772 3.391414 3.701590 16 H 2.546450 2.119188 3.049394 3.249291 4.010123 11 12 13 14 15 11 C 0.000000 12 H 1.074615 0.000000 13 H 1.074185 1.807078 0.000000 14 C 2.109441 2.404368 2.542878 0.000000 15 H 2.542878 2.964546 2.518371 1.074185 0.000000 16 H 2.404368 2.193085 2.964546 1.074615 1.807078 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 1.203614 1.054721 0.179853 2 1 0 1.273225 1.096543 1.251395 3 1 0 2.124260 1.259185 -0.334423 4 6 0 1.203614 -1.054721 0.179853 5 1 0 2.124260 -1.259185 -0.334423 6 1 0 1.273225 -1.096543 1.251395 7 6 0 0.000000 -1.383196 -0.418241 8 1 0 0.000000 -1.546288 -1.482728 9 6 0 0.000000 1.383196 -0.418241 10 1 0 0.000000 1.546288 -1.482728 11 6 0 -1.203614 1.054721 0.179853 12 1 0 -1.273225 1.096543 1.251395 13 1 0 -2.124260 1.259185 -0.334423 14 6 0 -1.203614 -1.054721 0.179853 15 1 0 -2.124260 -1.259185 -0.334423 16 1 0 -1.273225 -1.096543 1.251395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5446346 3.8195674 2.4107419 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 229.5591368146 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) = -231.602614697 A.U. after 9 cycles Convg = 0.3110D-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 0.001537150 0.002236054 0.000026424 2 1 -0.000135890 -0.000181589 -0.000141933 3 1 0.000063569 0.000200683 0.000026842 4 6 -0.000986914 -0.001681515 -0.001887319 5 1 -0.000134932 -0.000107408 -0.000123662 6 1 0.000127848 0.000227756 0.000058033 7 6 -0.000025588 0.000090992 0.001787015 8 1 -0.000292948 -0.000408593 0.000414840 9 6 -0.000763846 -0.001054850 0.001227268 10 1 0.000014589 0.000068731 0.000648014 11 6 0.001475064 0.002277522 0.000023424 12 1 -0.000106250 -0.000201385 -0.000140501 13 1 0.000159080 0.000136891 0.000031457 14 6 -0.001049000 -0.001640048 -0.001890320 15 1 -0.000039421 -0.000171200 -0.000119046 16 1 0.000157488 0.000207959 0.000059465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277522 RMS 0.000880042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002238931 RMS 0.000496908 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 0.01413 0.01745 0.02080 0.03893 Eigenvalues --- 0.04116 0.04210 0.05348 0.05525 0.06052 Eigenvalues --- 0.06229 0.06493 0.06704 0.06917 0.07211 Eigenvalues --- 0.07898 0.08207 0.08279 0.08348 0.08665 Eigenvalues --- 0.09896 0.10239 0.14802 0.14833 0.15753 Eigenvalues --- 0.16031 0.19251 0.31311 0.36028 0.36028 Eigenvalues --- 0.36028 0.36033 0.36059 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.39084 0.39302 0.41437 Eigenvalues --- 0.43122 0.487401000.000001000.000001000.00000 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 0.00313 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00313 0.00000 0.00313 0.00000 R11 R12 R13 R14 R15 1 -0.00313 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00127 -0.01406 0.00974 0.01040 A5 A6 A7 A8 A9 1 -0.01149 0.00936 -0.01040 0.01406 -0.00936 A10 A11 A12 A13 A14 1 0.00127 0.01149 -0.00974 -0.00502 0.00000 A15 A16 A17 A18 A19 1 0.00502 0.00502 0.00000 -0.00502 -0.00974 A20 A21 A22 A23 A24 1 0.01149 0.00127 -0.01149 0.00974 -0.00127 A25 A26 A27 A28 A29 1 -0.00936 0.01406 -0.01040 0.00936 0.01040 A30 D1 D2 D3 D4 1 -0.01406 0.21534 0.21851 0.21086 0.21216 D5 D6 D7 D8 D9 1 0.21534 0.20769 0.20769 0.21086 0.20321 D10 D11 D12 D13 D14 1 -0.08853 -0.08963 -0.08228 -0.08338 -0.09629 D15 D16 D17 D18 D19 1 -0.09739 -0.09629 -0.09739 -0.08228 -0.08338 D20 D21 D22 D23 D24 1 -0.08853 -0.08963 -0.08338 -0.08963 -0.08228 D25 D26 D27 D28 D29 1 -0.08853 -0.08963 -0.08338 -0.08853 -0.08228 D30 D31 D32 D33 D34 1 -0.09739 -0.09629 -0.09739 -0.09629 0.20321 D35 D36 D37 D38 D39 1 0.20769 0.21086 0.21086 0.21534 0.21851 D40 D41 D42 1 0.20769 0.21216 0.21534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00346 0.00000 0.00000 0.00603 2 R2 -0.00418 0.00000 0.00000 0.01413 3 R3 0.57916 0.00000 -0.00122 0.01745 4 R4 -0.06458 0.00313 0.00000 0.02080 5 R5 -0.00418 0.00000 -0.00049 0.03893 6 R6 -0.00346 0.00000 0.00000 0.04116 7 R7 -0.06458 -0.00313 0.00000 0.04210 8 R8 0.00000 0.00000 0.00000 0.05348 9 R9 0.06458 0.00313 0.00000 0.05525 10 R10 0.00000 0.00000 0.00024 0.06052 11 R11 0.06458 -0.00313 0.00000 0.06229 12 R12 0.00346 0.00000 0.00000 0.06493 13 R13 0.00418 0.00000 0.00000 0.06704 14 R14 0.00418 0.00000 0.00000 0.06917 15 R15 0.00346 0.00000 0.00008 0.07211 16 R16 -0.57916 0.00000 0.00000 0.07898 17 A1 0.01942 -0.00127 0.00000 0.08207 18 A2 -0.00955 -0.01406 0.00000 0.08279 19 A3 0.02208 0.00974 0.00036 0.08348 20 A4 -0.04612 0.01040 0.00000 0.08665 21 A5 0.04681 -0.01149 0.00000 0.09896 22 A6 -0.10798 0.00936 0.00026 0.10239 23 A7 -0.04612 -0.01040 0.00000 0.14802 24 A8 -0.00955 0.01406 0.00000 0.14833 25 A9 -0.10798 -0.00936 0.00065 0.15753 26 A10 0.01942 0.00127 0.00000 0.16031 27 A11 0.04681 0.01149 0.00000 0.19251 28 A12 0.02208 -0.00974 0.00258 0.31311 29 A13 0.00978 -0.00502 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00978 0.00502 0.00000 0.36028 32 A16 0.00978 0.00502 -0.00009 0.36033 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00978 -0.00502 0.00000 0.36059 35 A19 -0.02208 -0.00974 0.00000 0.36059 36 A20 -0.04681 0.01149 0.00001 0.36066 37 A21 -0.01942 0.00127 0.00000 0.36367 38 A22 -0.04681 -0.01149 -0.00176 0.39084 39 A23 -0.02208 0.00974 0.00000 0.39302 40 A24 -0.01942 -0.00127 0.00000 0.41437 41 A25 0.10798 -0.00936 0.00000 0.43122 42 A26 0.00955 0.01406 -0.00309 0.48740 43 A27 0.04612 -0.01040 0.000001000.00000 44 A28 0.10798 0.00936 0.000001000.00000 45 A29 0.04612 0.01040 0.000001000.00000 46 A30 0.00955 -0.01406 0.000001000.00000 47 D1 -0.01147 0.21534 0.000001000.00000 48 D2 0.00000 0.21851 0.000001000.00000 49 D3 0.00000 0.21086 0.000001000.00000 50 D4 0.00000 0.21216 0.000001000.00000 51 D5 0.01147 0.21534 0.000001000.00000 52 D6 0.01147 0.20769 0.000001000.00000 53 D7 -0.01147 0.20769 0.000001000.00000 54 D8 0.00000 0.21086 0.000001000.00000 55 D9 0.00000 0.20321 0.000001000.00000 56 D10 0.01515 -0.08853 0.000001000.00000 57 D11 0.01301 -0.08963 0.000001000.00000 58 D12 -0.16404 -0.08228 0.000001000.00000 59 D13 -0.16618 -0.08338 0.000001000.00000 60 D14 -0.05309 -0.09629 0.000001000.00000 61 D15 -0.05524 -0.09739 0.000001000.00000 62 D16 0.05309 -0.09629 0.000001000.00000 63 D17 0.05524 -0.09739 0.000001000.00000 64 D18 0.16404 -0.08228 0.000001000.00000 65 D19 0.16618 -0.08338 0.000001000.00000 66 D20 -0.01515 -0.08853 0.000001000.00000 67 D21 -0.01301 -0.08963 0.000001000.00000 68 D22 0.16618 -0.08338 0.000001000.00000 69 D23 -0.01301 -0.08963 0.000001000.00000 70 D24 0.16404 -0.08228 0.000001000.00000 71 D25 -0.01515 -0.08853 0.000001000.00000 72 D26 0.01301 -0.08963 0.000001000.00000 73 D27 -0.16618 -0.08338 0.000001000.00000 74 D28 0.01515 -0.08853 0.000001000.00000 75 D29 -0.16404 -0.08228 0.000001000.00000 76 D30 0.05524 -0.09739 0.000001000.00000 77 D31 0.05309 -0.09629 0.000001000.00000 78 D32 -0.05524 -0.09739 0.000001000.00000 79 D33 -0.05309 -0.09629 0.000001000.00000 80 D34 0.00000 0.20321 0.000001000.00000 81 D35 -0.01147 0.20769 0.000001000.00000 82 D36 0.00000 0.21086 0.000001000.00000 83 D37 0.00000 0.21086 0.000001000.00000 84 D38 -0.01147 0.21534 0.000001000.00000 85 D39 0.00000 0.21851 0.000001000.00000 86 D40 0.01147 0.20769 0.000001000.00000 87 D41 0.00000 0.21216 0.000001000.00000 88 D42 0.01147 0.21534 0.000001000.00000 RFO step: Lambda0=6.027246437D-03 Lambda=-1.44889828D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00883713 RMS(Int)= 0.00005627 Iteration 2 RMS(Cart)= 0.00005344 RMS(Int)= 0.00001183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03073 -0.00006 0.00000 -0.00023 -0.00023 2.03050 R2 2.02992 0.00001 0.00000 0.00016 0.00016 2.03008 R3 3.98627 0.00224 0.00000 0.01185 0.01152 3.99778 R4 2.61459 -0.00056 0.00000 -0.00078 -0.00045 2.61414 R5 2.02992 0.00001 0.00000 0.00016 0.00016 2.03008 R6 2.03073 -0.00006 0.00000 -0.00023 -0.00023 2.03050 R7 2.61459 -0.00056 0.00000 -0.00073 -0.00045 2.61414 R8 2.03506 -0.00052 0.00000 -0.00041 -0.00041 2.03465 R9 2.61459 -0.00056 0.00000 -0.00078 -0.00045 2.61414 R10 2.03506 -0.00052 0.00000 -0.00041 -0.00041 2.03465 R11 2.61459 -0.00056 0.00000 -0.00073 -0.00045 2.61414 R12 2.03073 -0.00006 0.00000 -0.00023 -0.00023 2.03050 R13 2.02992 0.00001 0.00000 0.00016 0.00016 2.03008 R14 2.02992 0.00001 0.00000 0.00016 0.00016 2.03008 R15 2.03073 -0.00006 0.00000 -0.00023 -0.00023 2.03050 R16 3.98627 0.00224 0.00000 0.01185 0.01152 3.99778 A1 1.99815 0.00004 0.00000 -0.00005 -0.00005 1.99810 A2 1.60972 -0.00041 0.00000 -0.00404 -0.00468 1.60505 A3 2.06935 0.00010 0.00000 0.00256 0.00251 2.07186 A4 1.76231 0.00048 0.00000 0.00125 0.00172 1.76403 A5 2.08683 -0.00010 0.00000 -0.00123 -0.00116 2.08567 A6 1.81049 -0.00014 0.00000 0.00033 0.00043 1.81093 A7 1.76231 0.00048 0.00000 0.00140 0.00172 1.76403 A8 1.60972 -0.00041 0.00000 -0.00425 -0.00468 1.60505 A9 1.81049 -0.00014 0.00000 0.00047 0.00043 1.81093 A10 1.99815 0.00004 0.00000 -0.00006 -0.00005 1.99810 A11 2.08683 -0.00010 0.00000 -0.00140 -0.00116 2.08567 A12 2.06935 0.00010 0.00000 0.00271 0.00251 2.07186 A13 2.05245 -0.00069 0.00000 -0.00124 -0.00082 2.05164 A14 2.11011 0.00144 0.00000 0.00820 0.00721 2.11731 A15 2.05245 -0.00069 0.00000 -0.00132 -0.00082 2.05164 A16 2.05245 -0.00069 0.00000 -0.00132 -0.00082 2.05164 A17 2.11011 0.00144 0.00000 0.00820 0.00721 2.11731 A18 2.05245 -0.00069 0.00000 -0.00124 -0.00082 2.05164 A19 2.06935 0.00010 0.00000 0.00271 0.00251 2.07186 A20 2.08683 -0.00010 0.00000 -0.00140 -0.00116 2.08567 A21 1.99815 0.00004 0.00000 -0.00006 -0.00005 1.99810 A22 2.08683 -0.00010 0.00000 -0.00123 -0.00116 2.08567 A23 2.06935 0.00010 0.00000 0.00256 0.00251 2.07186 A24 1.99815 0.00004 0.00000 -0.00005 -0.00005 1.99810 A25 1.81049 -0.00014 0.00000 0.00047 0.00043 1.81093 A26 1.60972 -0.00041 0.00000 -0.00425 -0.00468 1.60505 A27 1.76231 0.00048 0.00000 0.00140 0.00172 1.76403 A28 1.81049 -0.00014 0.00000 0.00033 0.00043 1.81093 A29 1.76231 0.00048 0.00000 0.00125 0.00172 1.76403 A30 1.60972 -0.00041 0.00000 -0.00404 -0.00468 1.60505 D1 -2.01535 -0.00001 0.00000 -0.00074 0.00091 -2.01444 D2 0.00000 0.00000 0.00000 -0.00161 0.00000 0.00000 D3 2.09684 -0.00005 0.00000 0.00002 0.00128 2.09812 D4 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00000 D5 2.01535 0.00001 0.00000 -0.00243 -0.00091 2.01444 D6 -2.17099 -0.00004 0.00000 -0.00080 0.00037 -2.17062 D7 2.17099 0.00004 0.00000 -0.00225 -0.00037 2.17062 D8 -2.09684 0.00005 0.00000 -0.00312 -0.00128 -2.09812 D9 0.00000 0.00000 0.00000 -0.00150 0.00000 0.00000 D10 2.91377 0.00005 0.00000 -0.01630 -0.01616 2.89761 D11 -0.62534 0.00002 0.00000 -0.00096 -0.00050 -0.62584 D12 0.32430 -0.00004 0.00000 -0.01882 -0.01871 0.30559 D13 3.06837 -0.00006 0.00000 -0.00349 -0.00306 3.06532 D14 -1.61898 -0.00049 0.00000 -0.02002 -0.02060 -1.63958 D15 1.12509 -0.00052 0.00000 -0.00468 -0.00495 1.12015 D16 1.61898 0.00049 0.00000 0.02143 0.02060 1.63958 D17 -1.12509 0.00052 0.00000 0.00612 0.00495 -1.12015 D18 -0.32430 0.00004 0.00000 0.02003 0.01871 -0.30559 D19 -3.06837 0.00006 0.00000 0.00471 0.00306 -3.06532 D20 -2.91377 -0.00005 0.00000 0.01760 0.01616 -2.89761 D21 0.62534 -0.00002 0.00000 0.00228 0.00050 0.62584 D22 3.06837 -0.00006 0.00000 -0.00349 -0.00306 3.06532 D23 -0.62534 0.00002 0.00000 -0.00096 -0.00050 -0.62584 D24 0.32430 -0.00004 0.00000 -0.01882 -0.01871 0.30559 D25 2.91377 0.00005 0.00000 -0.01630 -0.01616 2.89761 D26 0.62534 -0.00002 0.00000 0.00228 0.00050 0.62584 D27 -3.06837 0.00006 0.00000 0.00471 0.00306 -3.06532 D28 -2.91377 -0.00005 0.00000 0.01760 0.01616 -2.89761 D29 -0.32430 0.00004 0.00000 0.02003 0.01871 -0.30559 D30 1.12509 -0.00052 0.00000 -0.00468 -0.00495 1.12015 D31 -1.61898 -0.00049 0.00000 -0.02002 -0.02060 -1.63958 D32 -1.12509 0.00052 0.00000 0.00612 0.00495 -1.12015 D33 1.61898 0.00049 0.00000 0.02143 0.02060 1.63958 D34 0.00000 0.00000 0.00000 -0.00150 0.00000 0.00000 D35 -2.17099 -0.00004 0.00000 -0.00080 0.00037 -2.17062 D36 2.09684 -0.00005 0.00000 0.00002 0.00128 2.09812 D37 -2.09684 0.00005 0.00000 -0.00312 -0.00128 -2.09812 D38 2.01535 0.00001 0.00000 -0.00243 -0.00091 2.01444 D39 0.00000 0.00000 0.00000 -0.00161 0.00000 0.00000 D40 2.17099 0.00004 0.00000 -0.00225 -0.00037 2.17062 D41 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00000 D42 -2.01535 -0.00001 0.00000 -0.00074 0.00091 -2.01444 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.038205 0.001800 NO RMS Displacement 0.008488 0.001200 NO Predicted change in Energy=-7.209013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146602 0.252820 0.029909 2 1 0 -0.031399 -0.077092 1.036892 3 1 0 1.138204 0.057008 -0.334011 4 6 0 -0.913308 -1.392254 -0.773714 5 1 0 -0.128422 -1.908906 -1.294366 6 1 0 -1.128178 -1.779391 0.205315 7 6 0 -1.936638 -0.803725 -1.494878 8 1 0 -1.771064 -0.631790 -2.544775 9 6 0 -0.547063 1.353018 -0.441303 10 1 0 -0.198952 1.808266 -1.352801 11 6 0 -1.857309 1.591235 -0.066934 12 1 0 -2.160981 1.345259 0.933976 13 1 0 -2.391221 2.414315 -0.504578 14 6 0 -2.917219 -0.053840 -0.870558 15 1 0 -3.657846 0.448401 -1.464933 16 1 0 -3.257761 -0.357040 0.102398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074496 0.000000 3 H 1.074269 1.807022 0.000000 4 C 2.115535 2.405351 2.549981 0.000000 5 H 2.549981 2.966432 2.528130 1.074269 0.000000 6 H 2.405351 2.189125 2.966432 1.074496 1.807022 7 C 2.789471 3.250814 3.397517 1.383346 2.128679 8 H 3.330011 4.020257 3.718300 2.109669 2.427513 9 C 1.383346 2.120421 2.128679 2.789471 3.397517 10 H 2.109669 3.048488 2.427513 3.330011 3.718300 11 C 2.411719 2.708449 3.376134 3.208096 4.092264 12 H 2.708449 2.562966 3.761915 3.459316 4.436935 13 H 3.376134 3.761915 4.247685 4.092264 4.943103 14 C 3.208096 3.459316 4.092264 2.411719 3.376134 15 H 4.092264 4.436935 4.943103 3.376134 4.247685 16 H 3.459316 3.370618 4.436935 2.708449 3.761915 6 7 8 9 10 6 H 0.000000 7 C 2.120421 0.000000 8 H 3.048488 1.076690 0.000000 9 C 3.250814 2.773532 3.140420 0.000000 10 H 4.020257 3.140420 3.137867 1.076690 0.000000 11 C 3.459316 2.789471 3.330011 1.383346 2.109669 12 H 3.370618 3.250814 4.020257 2.120421 3.048488 13 H 4.436935 3.397517 3.718300 2.128679 2.427513 14 C 2.708449 1.383346 2.109669 2.789471 3.330011 15 H 3.761915 2.128679 2.427513 3.397517 3.718300 16 H 2.562966 2.120421 3.048488 3.250814 4.020257 11 12 13 14 15 11 C 0.000000 12 H 1.074496 0.000000 13 H 1.074269 1.807022 0.000000 14 C 2.115535 2.405351 2.549981 0.000000 15 H 2.549981 2.966432 2.528130 1.074269 0.000000 16 H 2.405351 2.189125 2.966432 1.074496 1.807022 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 1.205860 1.057768 0.178464 2 1 0 1.281483 1.094562 1.249664 3 1 0 2.123842 1.264065 -0.339999 4 6 0 1.205860 -1.057768 0.178464 5 1 0 2.123842 -1.264065 -0.339999 6 1 0 1.281483 -1.094562 1.249664 7 6 0 0.000000 -1.386766 -0.414248 8 1 0 0.000000 -1.568934 -1.475415 9 6 0 0.000000 1.386766 -0.414248 10 1 0 0.000000 1.568934 -1.475415 11 6 0 -1.205860 1.057768 0.178464 12 1 0 -1.281483 1.094562 1.249664 13 1 0 -2.123842 1.264065 -0.339999 14 6 0 -1.205860 -1.057768 0.178464 15 1 0 -2.123842 -1.264065 -0.339999 16 1 0 -1.281483 -1.094562 1.249664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369528 3.8031473 2.3986343 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 229.2860383302 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) = -231.602698907 A.U. after 9 cycles Convg = 0.4908D-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 0.000916734 0.001911502 0.000129604 2 1 -0.000307096 -0.000187737 -0.000158690 3 1 0.000016923 0.000239679 0.000117031 4 6 -0.001082249 -0.001191097 -0.001386023 5 1 -0.000222874 -0.000132509 -0.000064783 6 1 0.000053761 0.000372345 0.000114911 7 6 -0.000328644 -0.000423458 0.000948042 8 1 0.000216706 0.000354009 0.000408409 9 6 -0.000194561 -0.000215349 0.001049704 10 1 -0.000323383 -0.000484256 -0.000001085 11 6 0.001405121 0.001585307 0.000153207 12 1 -0.000045605 -0.000362386 -0.000146053 13 1 0.000206788 0.000112868 0.000126207 14 6 -0.000593862 -0.001517291 -0.001362421 15 1 -0.000033010 -0.000259320 -0.000055608 16 1 0.000315252 0.000197695 0.000127548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911502 RMS 0.000676991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001671536 RMS 0.000345047 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 9 10 11 12 13 Eigenvalues --- 0.00602 0.01411 0.01801 0.02066 0.03240 Eigenvalues --- 0.04119 0.04181 0.05339 0.05521 0.06055 Eigenvalues --- 0.06244 0.06482 0.06701 0.06912 0.07217 Eigenvalues --- 0.07887 0.08188 0.08210 0.08290 0.08686 Eigenvalues --- 0.09901 0.10188 0.14898 0.14925 0.15361 Eigenvalues --- 0.16028 0.19289 0.27869 0.36028 0.36028 Eigenvalues --- 0.36028 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36067 0.36367 0.38077 0.39317 0.41468 Eigenvalues --- 0.43124 0.462451000.000001000.000001000.00000 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 -0.01408 0.00974 0.01043 A5 A6 A7 A8 A9 1 -0.01140 0.00918 -0.01043 0.01408 -0.00918 A10 A11 A12 A13 A14 1 0.00124 0.01140 -0.00974 -0.00479 0.00000 A15 A16 A17 A18 A19 1 0.00479 0.00479 0.00000 -0.00479 -0.00974 A20 A21 A22 A23 A24 1 0.01140 0.00124 -0.01140 0.00974 -0.00124 A25 A26 A27 A28 A29 1 -0.00918 0.01408 -0.01043 0.00918 0.01043 A30 D1 D2 D3 D4 1 -0.01408 0.21534 0.21853 0.21093 0.21215 D5 D6 D7 D8 D9 1 0.21534 0.20775 0.20775 0.21093 0.20334 D10 D11 D12 D13 D14 1 -0.08839 -0.08940 -0.08235 -0.08335 -0.09629 D15 D16 D17 D18 D19 1 -0.09729 -0.09629 -0.09729 -0.08235 -0.08335 D20 D21 D22 D23 D24 1 -0.08839 -0.08940 -0.08335 -0.08940 -0.08235 D25 D26 D27 D28 D29 1 -0.08839 -0.08940 -0.08335 -0.08839 -0.08235 D30 D31 D32 D33 D34 1 -0.09729 -0.09629 -0.09729 -0.09629 0.20334 D35 D36 D37 D38 D39 1 0.20775 0.21093 0.21093 0.21534 0.21853 D40 D41 D42 1 0.20775 0.21215 0.21534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00602 2 R2 -0.00418 0.00000 0.00000 0.01411 3 R3 0.57947 0.00000 -0.00052 0.01801 4 R4 -0.06453 0.00309 0.00000 0.02066 5 R5 -0.00418 0.00000 0.00042 0.03240 6 R6 -0.00347 0.00000 0.00000 0.04119 7 R7 -0.06453 -0.00309 0.00000 0.04181 8 R8 0.00000 0.00000 0.00000 0.05339 9 R9 0.06453 0.00309 0.00000 0.05521 10 R10 0.00000 0.00000 0.00020 0.06055 11 R11 0.06453 -0.00309 0.00000 0.06244 12 R12 0.00347 0.00000 0.00000 0.06482 13 R13 0.00418 0.00000 0.00000 0.06701 14 R14 0.00418 0.00000 0.00000 0.06912 15 R15 0.00347 0.00000 0.00000 0.07217 16 R16 -0.57947 0.00000 0.00000 0.07887 17 A1 0.01919 -0.00124 0.00031 0.08188 18 A2 -0.00904 -0.01408 0.00000 0.08210 19 A3 0.02177 0.00974 0.00000 0.08290 20 A4 -0.04646 0.01043 0.00000 0.08686 21 A5 0.04688 -0.01140 0.00000 0.09901 22 A6 -0.10806 0.00918 0.00046 0.10188 23 A7 -0.04646 -0.01043 0.00000 0.14898 24 A8 -0.00904 0.01408 0.00000 0.14925 25 A9 -0.10806 -0.00918 0.00122 0.15361 26 A10 0.01919 0.00124 0.00000 0.16028 27 A11 0.04688 0.01140 0.00000 0.19289 28 A12 0.02177 -0.00974 0.00159 0.27869 29 A13 0.00977 -0.00479 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00977 0.00479 0.00000 0.36028 32 A16 0.00977 0.00479 -0.00006 0.36031 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00977 -0.00479 0.00000 0.36059 35 A19 -0.02177 -0.00974 0.00000 0.36059 36 A20 -0.04688 0.01140 -0.00013 0.36067 37 A21 -0.01919 0.00124 0.00000 0.36367 38 A22 -0.04688 -0.01140 -0.00067 0.38077 39 A23 -0.02177 0.00974 0.00000 0.39317 40 A24 -0.01919 -0.00124 0.00000 0.41468 41 A25 0.10806 -0.00918 0.00000 0.43124 42 A26 0.00904 0.01408 -0.00228 0.46245 43 A27 0.04646 -0.01043 0.000001000.00000 44 A28 0.10806 0.00918 0.000001000.00000 45 A29 0.04646 0.01043 0.000001000.00000 46 A30 0.00904 -0.01408 0.000001000.00000 47 D1 -0.01153 0.21534 0.000001000.00000 48 D2 0.00000 0.21853 0.000001000.00000 49 D3 0.00032 0.21093 0.000001000.00000 50 D4 0.00000 0.21215 0.000001000.00000 51 D5 0.01153 0.21534 0.000001000.00000 52 D6 0.01185 0.20775 0.000001000.00000 53 D7 -0.01185 0.20775 0.000001000.00000 54 D8 -0.00032 0.21093 0.000001000.00000 55 D9 0.00000 0.20334 0.000001000.00000 56 D10 0.01540 -0.08839 0.000001000.00000 57 D11 0.01335 -0.08940 0.000001000.00000 58 D12 -0.16392 -0.08235 0.000001000.00000 59 D13 -0.16596 -0.08335 0.000001000.00000 60 D14 -0.05264 -0.09629 0.000001000.00000 61 D15 -0.05469 -0.09729 0.000001000.00000 62 D16 0.05264 -0.09629 0.000001000.00000 63 D17 0.05469 -0.09729 0.000001000.00000 64 D18 0.16392 -0.08235 0.000001000.00000 65 D19 0.16596 -0.08335 0.000001000.00000 66 D20 -0.01540 -0.08839 0.000001000.00000 67 D21 -0.01335 -0.08940 0.000001000.00000 68 D22 0.16596 -0.08335 0.000001000.00000 69 D23 -0.01335 -0.08940 0.000001000.00000 70 D24 0.16392 -0.08235 0.000001000.00000 71 D25 -0.01540 -0.08839 0.000001000.00000 72 D26 0.01335 -0.08940 0.000001000.00000 73 D27 -0.16596 -0.08335 0.000001000.00000 74 D28 0.01540 -0.08839 0.000001000.00000 75 D29 -0.16392 -0.08235 0.000001000.00000 76 D30 0.05469 -0.09729 0.000001000.00000 77 D31 0.05264 -0.09629 0.000001000.00000 78 D32 -0.05469 -0.09729 0.000001000.00000 79 D33 -0.05264 -0.09629 0.000001000.00000 80 D34 0.00000 0.20334 0.000001000.00000 81 D35 -0.01185 0.20775 0.000001000.00000 82 D36 -0.00032 0.21093 0.000001000.00000 83 D37 0.00032 0.21093 0.000001000.00000 84 D38 -0.01153 0.21534 0.000001000.00000 85 D39 0.00000 0.21853 0.000001000.00000 86 D40 0.01185 0.20775 0.000001000.00000 87 D41 0.00000 0.21215 0.000001000.00000 88 D42 0.01153 0.21534 0.000001000.00000 RFO step: Lambda0=6.016430296D-03 Lambda=-5.53319258D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295542 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 -0.00004 0.00000 -0.00020 -0.00020 2.03030 R2 2.03008 -0.00007 0.00000 -0.00027 -0.00027 2.02981 R3 3.99778 0.00167 0.00000 0.01589 0.01578 4.01356 R4 2.61414 -0.00082 0.00000 -0.00179 -0.00168 2.61246 R5 2.03008 -0.00007 0.00000 -0.00027 -0.00027 2.02981 R6 2.03050 -0.00004 0.00000 -0.00020 -0.00020 2.03030 R7 2.61414 -0.00082 0.00000 -0.00178 -0.00168 2.61246 R8 2.03465 -0.00031 0.00000 0.00002 0.00002 2.03467 R9 2.61414 -0.00082 0.00000 -0.00179 -0.00168 2.61246 R10 2.03465 -0.00031 0.00000 0.00002 0.00002 2.03467 R11 2.61414 -0.00082 0.00000 -0.00178 -0.00168 2.61246 R12 2.03050 -0.00004 0.00000 -0.00020 -0.00020 2.03030 R13 2.03008 -0.00007 0.00000 -0.00027 -0.00027 2.02981 R14 2.03008 -0.00007 0.00000 -0.00027 -0.00027 2.02981 R15 2.03050 -0.00004 0.00000 -0.00020 -0.00020 2.03030 R16 3.99778 0.00167 0.00000 0.01589 0.01578 4.01356 A1 1.99810 0.00008 0.00000 0.00132 0.00131 1.99941 A2 1.60505 -0.00027 0.00000 -0.00267 -0.00289 1.60216 A3 2.07186 0.00001 0.00000 0.00153 0.00151 2.07336 A4 1.76403 0.00025 0.00000 -0.00106 -0.00090 1.76313 A5 2.08567 -0.00007 0.00000 -0.00002 0.00000 2.08568 A6 1.81093 -0.00002 0.00000 -0.00155 -0.00151 1.80941 A7 1.76403 0.00025 0.00000 -0.00101 -0.00090 1.76313 A8 1.60505 -0.00027 0.00000 -0.00274 -0.00289 1.60216 A9 1.81093 -0.00002 0.00000 -0.00151 -0.00151 1.80941 A10 1.99810 0.00008 0.00000 0.00131 0.00131 1.99941 A11 2.08567 -0.00007 0.00000 -0.00007 0.00000 2.08568 A12 2.07186 0.00001 0.00000 0.00158 0.00151 2.07336 A13 2.05164 -0.00024 0.00000 0.00096 0.00111 2.05275 A14 2.11731 0.00045 0.00000 0.00083 0.00049 2.11781 A15 2.05164 -0.00024 0.00000 0.00094 0.00111 2.05275 A16 2.05164 -0.00024 0.00000 0.00094 0.00111 2.05275 A17 2.11731 0.00045 0.00000 0.00083 0.00049 2.11781 A18 2.05164 -0.00024 0.00000 0.00096 0.00111 2.05275 A19 2.07186 0.00001 0.00000 0.00158 0.00151 2.07336 A20 2.08567 -0.00007 0.00000 -0.00007 0.00000 2.08568 A21 1.99810 0.00008 0.00000 0.00131 0.00131 1.99941 A22 2.08567 -0.00007 0.00000 -0.00002 0.00000 2.08568 A23 2.07186 0.00001 0.00000 0.00153 0.00151 2.07336 A24 1.99810 0.00008 0.00000 0.00132 0.00131 1.99941 A25 1.81093 -0.00002 0.00000 -0.00151 -0.00151 1.80941 A26 1.60505 -0.00027 0.00000 -0.00274 -0.00289 1.60216 A27 1.76403 0.00025 0.00000 -0.00101 -0.00090 1.76313 A28 1.81093 -0.00002 0.00000 -0.00155 -0.00151 1.80941 A29 1.76403 0.00025 0.00000 -0.00106 -0.00090 1.76313 A30 1.60505 -0.00027 0.00000 -0.00267 -0.00289 1.60216 D1 -2.01444 -0.00005 0.00000 -0.00112 -0.00056 -2.01500 D2 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 D3 2.09812 -0.00007 0.00000 0.00000 0.00043 2.09856 D4 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000 D5 2.01444 0.00005 0.00000 0.00004 0.00056 2.01500 D6 -2.17062 -0.00002 0.00000 0.00059 0.00099 -2.16963 D7 2.17062 0.00002 0.00000 -0.00163 -0.00099 2.16963 D8 -2.09812 0.00007 0.00000 -0.00106 -0.00043 -2.09856 D9 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00000 D10 2.89761 0.00027 0.00000 -0.00160 -0.00155 2.89606 D11 -0.62584 0.00012 0.00000 0.00656 0.00672 -0.61912 D12 0.30559 0.00020 0.00000 -0.00761 -0.00757 0.29802 D13 3.06532 0.00005 0.00000 0.00055 0.00070 3.06602 D14 -1.63958 -0.00006 0.00000 -0.00518 -0.00538 -1.64497 D15 1.12015 -0.00021 0.00000 0.00298 0.00289 1.12304 D16 1.63958 0.00006 0.00000 0.00566 0.00538 1.64497 D17 -1.12015 0.00021 0.00000 -0.00249 -0.00289 -1.12304 D18 -0.30559 -0.00020 0.00000 0.00802 0.00757 -0.29802 D19 -3.06532 -0.00005 0.00000 -0.00014 -0.00070 -3.06602 D20 -2.89761 -0.00027 0.00000 0.00204 0.00155 -2.89606 D21 0.62584 -0.00012 0.00000 -0.00612 -0.00672 0.61912 D22 3.06532 0.00005 0.00000 0.00055 0.00070 3.06602 D23 -0.62584 0.00012 0.00000 0.00656 0.00672 -0.61912 D24 0.30559 0.00020 0.00000 -0.00761 -0.00757 0.29802 D25 2.89761 0.00027 0.00000 -0.00160 -0.00155 2.89606 D26 0.62584 -0.00012 0.00000 -0.00612 -0.00672 0.61912 D27 -3.06532 -0.00005 0.00000 -0.00014 -0.00070 -3.06602 D28 -2.89761 -0.00027 0.00000 0.00204 0.00155 -2.89606 D29 -0.30559 -0.00020 0.00000 0.00802 0.00757 -0.29802 D30 1.12015 -0.00021 0.00000 0.00298 0.00289 1.12304 D31 -1.63958 -0.00006 0.00000 -0.00518 -0.00538 -1.64497 D32 -1.12015 0.00021 0.00000 -0.00249 -0.00289 -1.12304 D33 1.63958 0.00006 0.00000 0.00566 0.00538 1.64497 D34 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00000 D35 -2.17062 -0.00002 0.00000 0.00059 0.00099 -2.16963 D36 2.09812 -0.00007 0.00000 0.00000 0.00043 2.09856 D37 -2.09812 0.00007 0.00000 -0.00106 -0.00043 -2.09856 D38 2.01444 0.00005 0.00000 0.00004 0.00056 2.01500 D39 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 D40 2.17062 0.00002 0.00000 -0.00163 -0.00099 2.16963 D41 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000 D42 -2.01444 -0.00005 0.00000 -0.00112 -0.00056 -2.01500 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.009841 0.001800 NO RMS Displacement 0.002941 0.001200 NO Predicted change in Energy=-2.760462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148094 0.256290 0.031827 2 1 0 -0.031494 -0.076014 1.037629 3 1 0 1.139135 0.059994 -0.332940 4 6 0 -0.915999 -1.395277 -0.774968 5 1 0 -0.130692 -1.910890 -1.295722 6 1 0 -1.129345 -1.779977 0.205238 7 6 0 -1.937600 -0.805221 -1.495627 8 1 0 -1.774458 -0.636998 -2.546515 9 6 0 -0.546092 1.354523 -0.440586 10 1 0 -0.195922 1.813029 -1.349670 11 6 0 -1.854806 1.594029 -0.064967 12 1 0 -2.160000 1.345618 0.934764 13 1 0 -2.388894 2.416368 -0.503440 14 6 0 -2.918899 -0.057538 -0.871762 15 1 0 -3.658721 0.445485 -1.466222 16 1 0 -3.257852 -0.358345 0.102374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074390 0.000000 3 H 1.074128 1.807576 0.000000 4 C 2.123885 2.410043 2.556713 0.000000 5 H 2.556713 2.970040 2.534520 1.074128 0.000000 6 H 2.410043 2.191265 2.970040 1.074390 1.807576 7 C 2.794645 3.253055 3.400991 1.382456 2.127765 8 H 3.337966 4.024762 3.724881 2.109577 2.426778 9 C 1.382456 2.120464 2.127765 2.794645 3.400991 10 H 2.109577 3.048724 2.426778 3.337966 3.724881 11 C 2.410502 2.707255 3.374723 3.212695 4.095337 12 H 2.707255 2.561671 3.760877 3.461679 4.438243 13 H 3.374723 3.760877 4.246005 4.095337 4.944932 14 C 3.212695 3.461679 4.095337 2.410502 3.374723 15 H 4.095337 4.438243 4.944932 3.374723 4.246005 16 H 3.461679 3.371024 4.438243 2.707255 3.760877 6 7 8 9 10 6 H 0.000000 7 C 2.120464 0.000000 8 H 3.048724 1.076699 0.000000 9 C 3.253055 2.777391 3.148012 0.000000 10 H 4.024762 3.148012 3.150689 1.076699 0.000000 11 C 3.461679 2.794645 3.337966 1.382456 2.109577 12 H 3.371024 3.253055 4.024762 2.120464 3.048724 13 H 4.438243 3.400991 3.724881 2.127765 2.426778 14 C 2.707255 1.382456 2.109577 2.794645 3.337966 15 H 3.760877 2.127765 2.426778 3.400991 3.724881 16 H 2.561671 2.120464 3.048724 3.253055 4.024762 11 12 13 14 15 11 C 0.000000 12 H 1.074390 0.000000 13 H 1.074128 1.807576 0.000000 14 C 2.123885 2.410043 2.556713 0.000000 15 H 2.556713 2.970040 2.534520 1.074128 0.000000 16 H 2.410043 2.191265 2.970040 1.074390 1.807576 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 1.205251 1.061942 0.178598 2 1 0 1.280836 1.095632 1.249796 3 1 0 2.123003 1.267260 -0.340370 4 6 0 1.205251 -1.061942 0.178598 5 1 0 2.123003 -1.267260 -0.340370 6 1 0 1.280836 -1.095632 1.249796 7 6 0 0.000000 -1.388696 -0.414518 8 1 0 0.000000 -1.575345 -1.474915 9 6 0 0.000000 1.388696 -0.414518 10 1 0 0.000000 1.575345 -1.474915 11 6 0 -1.205251 1.061942 0.178598 12 1 0 -1.280836 1.095632 1.249796 13 1 0 -2.123003 1.267260 -0.340370 14 6 0 -1.205251 -1.061942 0.178598 15 1 0 -2.123003 -1.267260 -0.340370 16 1 0 -1.280836 -1.095632 1.249796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403954 3.7848320 2.3924514 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 229.1372326839 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) = -231.602739557 A.U. after 8 cycles Convg = 0.8680D-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 0.001040727 0.001079402 -0.000142005 2 1 -0.000313921 -0.000188285 -0.000158805 3 1 0.000114705 0.000153353 0.000199128 4 6 -0.000268755 -0.000953030 -0.001134853 5 1 -0.000138166 -0.000239127 0.000007401 6 1 0.000050833 0.000377846 0.000117751 7 6 -0.000421100 -0.000574692 0.000771057 8 1 0.000331047 0.000532110 0.000503853 9 6 -0.000055394 -0.000007084 0.001048335 10 1 -0.000441548 -0.000667027 -0.000081929 11 6 0.000608630 0.001368000 -0.000162887 12 1 -0.000043503 -0.000368897 -0.000145737 13 1 0.000084460 0.000173554 0.000197666 14 6 -0.000700852 -0.000664431 -0.001155735 15 1 -0.000168412 -0.000218926 0.000005939 16 1 0.000321251 0.000197233 0.000130820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368000 RMS 0.000530589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000992145 RMS 0.000259219 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 9 10 11 12 13 14 Eigenvalues --- 0.00600 0.01405 0.01413 0.02059 0.02658 Eigenvalues --- 0.04125 0.04169 0.05333 0.05522 0.06252 Eigenvalues --- 0.06257 0.06474 0.06685 0.06906 0.07264 Eigenvalues --- 0.07885 0.08061 0.08208 0.08290 0.08689 Eigenvalues --- 0.09885 0.10113 0.14744 0.14940 0.14964 Eigenvalues --- 0.16001 0.19272 0.25665 0.36028 0.36028 Eigenvalues --- 0.36028 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36067 0.36367 0.37644 0.39336 0.41470 Eigenvalues --- 0.43129 0.452331000.000001000.000001000.00000 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 -0.00123 -0.01411 0.00975 0.01047 A5 A6 A7 A8 A9 1 -0.01138 0.00919 -0.01047 0.01411 -0.00919 A10 A11 A12 A13 A14 1 0.00123 0.01138 -0.00975 -0.00469 0.00000 A15 A16 A17 A18 A19 1 0.00469 0.00469 0.00000 -0.00469 -0.00975 A20 A21 A22 A23 A24 1 0.01138 0.00123 -0.01138 0.00975 -0.00123 A25 A26 A27 A28 A29 1 -0.00919 0.01411 -0.01047 0.00919 0.01047 A30 D1 D2 D3 D4 1 -0.01411 0.21544 0.21862 0.21104 0.21226 D5 D6 D7 D8 D9 1 0.21544 0.20785 0.20785 0.21104 0.20345 D10 D11 D12 D13 D14 1 -0.08821 -0.08917 -0.08216 -0.08312 -0.09617 D15 D16 D17 D18 D19 1 -0.09713 -0.09617 -0.09713 -0.08216 -0.08312 D20 D21 D22 D23 D24 1 -0.08821 -0.08917 -0.08312 -0.08917 -0.08216 D25 D26 D27 D28 D29 1 -0.08821 -0.08917 -0.08312 -0.08821 -0.08216 D30 D31 D32 D33 D34 1 -0.09713 -0.09617 -0.09713 -0.09617 0.20345 D35 D36 D37 D38 D39 1 0.20785 0.21104 0.21104 0.21544 0.21862 D40 D41 D42 1 0.20785 0.21226 0.21544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00600 2 R2 -0.00418 0.00000 0.00084 0.01405 3 R3 0.57939 0.00000 0.00000 0.01413 4 R4 -0.06455 0.00309 0.00000 0.02059 5 R5 -0.00418 0.00000 0.00036 0.02658 6 R6 -0.00347 0.00000 0.00000 0.04125 7 R7 -0.06455 -0.00309 0.00000 0.04169 8 R8 0.00000 0.00000 0.00000 0.05333 9 R9 0.06455 0.00309 0.00000 0.05522 10 R10 0.00000 0.00000 0.00004 0.06252 11 R11 0.06455 -0.00309 0.00000 0.06257 12 R12 0.00347 0.00000 0.00000 0.06474 13 R13 0.00418 0.00000 0.00000 0.06685 14 R14 0.00418 0.00000 0.00000 0.06906 15 R15 0.00347 0.00000 0.00009 0.07264 16 R16 -0.57939 0.00000 0.00000 0.07885 17 A1 0.01891 -0.00123 0.00031 0.08061 18 A2 -0.00895 -0.01411 0.00000 0.08208 19 A3 0.02138 0.00975 0.00000 0.08290 20 A4 -0.04640 0.01047 0.00000 0.08689 21 A5 0.04656 -0.01138 0.00000 0.09885 22 A6 -0.10811 0.00919 0.00020 0.10113 23 A7 -0.04640 -0.01047 0.00048 0.14744 24 A8 -0.00895 0.01411 0.00000 0.14940 25 A9 -0.10811 -0.00919 0.00000 0.14964 26 A10 0.01891 0.00123 0.00000 0.16001 27 A11 0.04656 0.01138 0.00000 0.19272 28 A12 0.02138 -0.00975 0.00183 0.25665 29 A13 0.00986 -0.00469 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00986 0.00469 0.00000 0.36028 32 A16 0.00986 0.00469 -0.00007 0.36029 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00986 -0.00469 0.00000 0.36059 35 A19 -0.02138 -0.00975 0.00000 0.36059 36 A20 -0.04656 0.01138 0.00001 0.36067 37 A21 -0.01891 0.00123 0.00000 0.36367 38 A22 -0.04656 -0.01138 -0.00088 0.37644 39 A23 -0.02138 0.00975 0.00000 0.39336 40 A24 -0.01891 -0.00123 0.00000 0.41470 41 A25 0.10811 -0.00919 0.00000 0.43129 42 A26 0.00895 0.01411 -0.00076 0.45233 43 A27 0.04640 -0.01047 0.000001000.00000 44 A28 0.10811 0.00919 0.000001000.00000 45 A29 0.04640 0.01047 0.000001000.00000 46 A30 0.00895 -0.01411 0.000001000.00000 47 D1 -0.01144 0.21544 0.000001000.00000 48 D2 0.00000 0.21862 0.000001000.00000 49 D3 0.00039 0.21104 0.000001000.00000 50 D4 0.00000 0.21226 0.000001000.00000 51 D5 0.01144 0.21544 0.000001000.00000 52 D6 0.01183 0.20785 0.000001000.00000 53 D7 -0.01183 0.20785 0.000001000.00000 54 D8 -0.00039 0.21104 0.000001000.00000 55 D9 0.00000 0.20345 0.000001000.00000 56 D10 0.01548 -0.08821 0.000001000.00000 57 D11 0.01346 -0.08917 0.000001000.00000 58 D12 -0.16404 -0.08216 0.000001000.00000 59 D13 -0.16606 -0.08312 0.000001000.00000 60 D14 -0.05273 -0.09617 0.000001000.00000 61 D15 -0.05475 -0.09713 0.000001000.00000 62 D16 0.05273 -0.09617 0.000001000.00000 63 D17 0.05475 -0.09713 0.000001000.00000 64 D18 0.16404 -0.08216 0.000001000.00000 65 D19 0.16606 -0.08312 0.000001000.00000 66 D20 -0.01548 -0.08821 0.000001000.00000 67 D21 -0.01346 -0.08917 0.000001000.00000 68 D22 0.16606 -0.08312 0.000001000.00000 69 D23 -0.01346 -0.08917 0.000001000.00000 70 D24 0.16404 -0.08216 0.000001000.00000 71 D25 -0.01548 -0.08821 0.000001000.00000 72 D26 0.01346 -0.08917 0.000001000.00000 73 D27 -0.16606 -0.08312 0.000001000.00000 74 D28 0.01548 -0.08821 0.000001000.00000 75 D29 -0.16404 -0.08216 0.000001000.00000 76 D30 0.05475 -0.09713 0.000001000.00000 77 D31 0.05273 -0.09617 0.000001000.00000 78 D32 -0.05475 -0.09713 0.000001000.00000 79 D33 -0.05273 -0.09617 0.000001000.00000 80 D34 0.00000 0.20345 0.000001000.00000 81 D35 -0.01183 0.20785 0.000001000.00000 82 D36 -0.00039 0.21104 0.000001000.00000 83 D37 0.00039 0.21104 0.000001000.00000 84 D38 -0.01144 0.21544 0.000001000.00000 85 D39 0.00000 0.21862 0.000001000.00000 86 D40 0.01183 0.20785 0.000001000.00000 87 D41 0.00000 0.21226 0.000001000.00000 88 D42 0.01144 0.21544 0.000001000.00000 RFO step: Lambda0=6.003105999D-03 Lambda=-7.44363667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350776 RMS(Int)= 0.00002647 Iteration 2 RMS(Cart)= 0.00002704 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03030 -0.00004 0.00000 -0.00040 -0.00040 2.02990 R2 2.02981 0.00001 0.00000 -0.00013 -0.00013 2.02968 R3 4.01356 0.00099 0.00000 0.02429 0.02465 4.03821 R4 2.61246 -0.00021 0.00000 -0.00091 -0.00127 2.61119 R5 2.02981 0.00001 0.00000 -0.00013 -0.00013 2.02968 R6 2.03030 -0.00004 0.00000 -0.00040 -0.00040 2.02990 R7 2.61246 -0.00021 0.00000 -0.00096 -0.00127 2.61119 R8 2.03467 -0.00036 0.00000 -0.00079 -0.00079 2.03388 R9 2.61246 -0.00021 0.00000 -0.00091 -0.00127 2.61119 R10 2.03467 -0.00036 0.00000 -0.00079 -0.00079 2.03388 R11 2.61246 -0.00021 0.00000 -0.00096 -0.00127 2.61119 R12 2.03030 -0.00004 0.00000 -0.00040 -0.00040 2.02990 R13 2.02981 0.00001 0.00000 -0.00013 -0.00013 2.02968 R14 2.02981 0.00001 0.00000 -0.00013 -0.00013 2.02968 R15 2.03030 -0.00004 0.00000 -0.00040 -0.00040 2.02990 R16 4.01356 0.00099 0.00000 0.02429 0.02465 4.03821 A1 1.99941 0.00003 0.00000 0.00242 0.00239 2.00181 A2 1.60216 -0.00019 0.00000 -0.00642 -0.00571 1.59644 A3 2.07336 -0.00002 0.00000 0.00179 0.00180 2.07517 A4 1.76313 0.00024 0.00000 -0.00171 -0.00223 1.76090 A5 2.08568 0.00004 0.00000 0.00283 0.00272 2.08840 A6 1.80941 -0.00014 0.00000 -0.00538 -0.00548 1.80393 A7 1.76313 0.00024 0.00000 -0.00188 -0.00223 1.76090 A8 1.60216 -0.00019 0.00000 -0.00619 -0.00571 1.59644 A9 1.80941 -0.00014 0.00000 -0.00553 -0.00548 1.80393 A10 1.99941 0.00003 0.00000 0.00244 0.00239 2.00181 A11 2.08568 0.00004 0.00000 0.00301 0.00272 2.08840 A12 2.07336 -0.00002 0.00000 0.00163 0.00180 2.07517 A13 2.05275 -0.00042 0.00000 -0.00088 -0.00144 2.05131 A14 2.11781 0.00082 0.00000 0.00588 0.00692 2.12473 A15 2.05275 -0.00042 0.00000 -0.00080 -0.00144 2.05131 A16 2.05275 -0.00042 0.00000 -0.00080 -0.00144 2.05131 A17 2.11781 0.00082 0.00000 0.00588 0.00692 2.12473 A18 2.05275 -0.00042 0.00000 -0.00088 -0.00144 2.05131 A19 2.07336 -0.00002 0.00000 0.00163 0.00180 2.07517 A20 2.08568 0.00004 0.00000 0.00301 0.00272 2.08840 A21 1.99941 0.00003 0.00000 0.00244 0.00239 2.00181 A22 2.08568 0.00004 0.00000 0.00283 0.00272 2.08840 A23 2.07336 -0.00002 0.00000 0.00179 0.00180 2.07517 A24 1.99941 0.00003 0.00000 0.00242 0.00239 2.00181 A25 1.80941 -0.00014 0.00000 -0.00553 -0.00548 1.80393 A26 1.60216 -0.00019 0.00000 -0.00619 -0.00571 1.59644 A27 1.76313 0.00024 0.00000 -0.00188 -0.00223 1.76090 A28 1.80941 -0.00014 0.00000 -0.00538 -0.00548 1.80393 A29 1.76313 0.00024 0.00000 -0.00171 -0.00223 1.76090 A30 1.60216 -0.00019 0.00000 -0.00642 -0.00571 1.59644 D1 -2.01500 -0.00001 0.00000 0.00094 -0.00088 -2.01588 D2 0.00000 0.00000 0.00000 0.00178 0.00000 0.00000 D3 2.09856 -0.00010 0.00000 0.00064 -0.00075 2.09780 D4 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 D5 2.01500 0.00001 0.00000 0.00257 0.00088 2.01588 D6 -2.16963 -0.00009 0.00000 0.00143 0.00012 -2.16951 D7 2.16963 0.00009 0.00000 0.00196 -0.00012 2.16951 D8 -2.09856 0.00010 0.00000 0.00280 0.00075 -2.09780 D9 0.00000 0.00000 0.00000 0.00166 0.00000 0.00000 D10 2.89606 0.00034 0.00000 0.00527 0.00513 2.90119 D11 -0.61912 0.00016 0.00000 0.01759 0.01710 -0.60202 D12 0.29802 0.00023 0.00000 -0.00954 -0.00967 0.28835 D13 3.06602 0.00005 0.00000 0.00277 0.00229 3.06831 D14 -1.64497 0.00002 0.00000 -0.00500 -0.00435 -1.64931 D15 1.12304 -0.00017 0.00000 0.00732 0.00762 1.13065 D16 1.64497 -0.00002 0.00000 0.00343 0.00435 1.64931 D17 -1.12304 0.00017 0.00000 -0.00890 -0.00762 -1.13065 D18 -0.29802 -0.00023 0.00000 0.00820 0.00967 -0.28835 D19 -3.06602 -0.00005 0.00000 -0.00413 -0.00229 -3.06831 D20 -2.89606 -0.00034 0.00000 -0.00671 -0.00513 -2.90119 D21 0.61912 -0.00016 0.00000 -0.01904 -0.01710 0.60202 D22 3.06602 0.00005 0.00000 0.00277 0.00229 3.06831 D23 -0.61912 0.00016 0.00000 0.01759 0.01710 -0.60202 D24 0.29802 0.00023 0.00000 -0.00954 -0.00967 0.28835 D25 2.89606 0.00034 0.00000 0.00527 0.00513 2.90119 D26 0.61912 -0.00016 0.00000 -0.01904 -0.01710 0.60202 D27 -3.06602 -0.00005 0.00000 -0.00413 -0.00229 -3.06831 D28 -2.89606 -0.00034 0.00000 -0.00671 -0.00513 -2.90119 D29 -0.29802 -0.00023 0.00000 0.00820 0.00967 -0.28835 D30 1.12304 -0.00017 0.00000 0.00732 0.00762 1.13065 D31 -1.64497 0.00002 0.00000 -0.00500 -0.00435 -1.64931 D32 -1.12304 0.00017 0.00000 -0.00890 -0.00762 -1.13065 D33 1.64497 -0.00002 0.00000 0.00343 0.00435 1.64931 D34 0.00000 0.00000 0.00000 0.00166 0.00000 0.00000 D35 -2.16963 -0.00009 0.00000 0.00143 0.00012 -2.16951 D36 2.09856 -0.00010 0.00000 0.00064 -0.00075 2.09780 D37 -2.09856 0.00010 0.00000 0.00280 0.00075 -2.09780 D38 2.01500 0.00001 0.00000 0.00257 0.00088 2.01588 D39 0.00000 0.00000 0.00000 0.00178 0.00000 0.00000 D40 2.16963 0.00009 0.00000 0.00196 -0.00012 2.16951 D41 0.00000 0.00000 0.00000 0.00173 0.00000 0.00000 D42 -2.01500 -0.00001 0.00000 0.00094 -0.00088 -2.01588 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.011855 0.001800 NO RMS Displacement 0.003545 0.001200 NO Predicted change in Energy=-3.637871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153003 0.260626 0.033651 2 1 0 -0.029196 -0.076731 1.037070 3 1 0 1.142898 0.063132 -0.333380 4 6 0 -0.917627 -1.401087 -0.778100 5 1 0 -0.131096 -1.914219 -1.299321 6 1 0 -1.127430 -1.781287 0.204390 7 6 0 -1.937156 -0.804512 -1.495023 8 1 0 -1.774723 -0.637340 -2.545763 9 6 0 -0.546653 1.353672 -0.440745 10 1 0 -0.196074 1.812863 -1.348832 11 6 0 -1.852799 1.600303 -0.063284 12 1 0 -2.161499 1.347436 0.934022 13 1 0 -2.387403 2.421024 -0.503989 14 6 0 -2.923428 -0.061410 -0.875035 15 1 0 -3.661397 0.443673 -1.469930 16 1 0 -3.259733 -0.357120 0.101342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.074061 1.808728 0.000000 4 C 2.136931 2.416209 2.566607 0.000000 5 H 2.566607 2.974133 2.542837 1.074061 0.000000 6 H 2.416209 2.192027 2.974133 1.074177 1.808728 7 C 2.800022 3.252917 3.404255 1.381781 2.128756 8 H 3.343029 4.024653 3.727977 2.107736 2.426014 9 C 1.381781 2.120790 2.128756 2.800022 3.404255 10 H 2.107736 3.048104 2.426014 3.343029 3.727977 11 C 2.413995 2.710857 3.377875 3.223949 4.104133 12 H 2.710857 2.566240 3.764941 3.468855 4.443957 13 H 3.377875 3.764941 4.248740 4.104133 4.951546 14 C 3.223949 3.468855 4.104133 2.413995 3.377875 15 H 4.104133 4.443957 4.951546 3.377875 4.248740 16 H 3.468855 3.374992 4.443957 2.710857 3.764941 6 7 8 9 10 6 H 0.000000 7 C 2.120790 0.000000 8 H 3.048104 1.076283 0.000000 9 C 3.252917 2.775384 3.146965 0.000000 10 H 4.024653 3.146965 3.150916 1.076283 0.000000 11 C 3.468855 2.800022 3.343029 1.381781 2.107736 12 H 3.374992 3.252917 4.024653 2.120790 3.048104 13 H 4.443957 3.404255 3.727977 2.128756 2.426014 14 C 2.710857 1.381781 2.107736 2.800022 3.343029 15 H 3.764941 2.128756 2.426014 3.404255 3.727977 16 H 2.566240 2.120790 3.048104 3.252917 4.024653 11 12 13 14 15 11 C 0.000000 12 H 1.074177 0.000000 13 H 1.074061 1.808728 0.000000 14 C 2.136931 2.416209 2.566607 0.000000 15 H 2.566607 2.974133 2.542837 1.074061 0.000000 16 H 2.416209 2.192027 2.974133 1.074177 1.808728 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 1.206998 1.068466 0.178392 2 1 0 1.283120 1.096014 1.249514 3 1 0 2.124370 1.271418 -0.342035 4 6 0 1.206998 -1.068466 0.178392 5 1 0 2.124370 -1.271418 -0.342035 6 1 0 1.283120 -1.096014 1.249514 7 6 0 0.000000 -1.387692 -0.413698 8 1 0 0.000000 -1.575458 -1.473476 9 6 0 0.000000 1.387692 -0.413698 10 1 0 0.000000 1.575458 -1.473476 11 6 0 -1.206998 1.068466 0.178392 12 1 0 -1.283120 1.096014 1.249514 13 1 0 -2.124370 1.271418 -0.342035 14 6 0 -1.206998 -1.068466 0.178392 15 1 0 -2.124370 -1.271418 -0.342035 16 1 0 -1.283120 -1.096014 1.249514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5313297 3.7673308 2.3823455 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 228.8786934789 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) = -231.602774178 A.U. after 9 cycles Convg = 0.2342D-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 -0.000239246 0.000288257 -0.000404351 2 1 -0.000121980 -0.000067377 -0.000010881 3 1 0.000032123 0.000331390 0.000221990 4 6 -0.000189834 0.000364948 -0.000366887 5 1 -0.000326717 -0.000225562 -0.000050083 6 1 -0.000004101 0.000115581 0.000078495 7 6 -0.000978462 -0.001464454 0.000007270 8 1 0.000443988 0.000676922 0.000168221 9 6 0.000651076 0.001064732 0.001242784 10 1 -0.000370390 -0.000587063 -0.000449239 11 6 0.000383932 -0.000127964 -0.000374235 12 1 -0.000014961 -0.000138856 -0.000005709 13 1 0.000278576 0.000166784 0.000233900 14 6 0.000433344 -0.000051273 -0.000336770 15 1 -0.000080265 -0.000390168 -0.000038172 16 1 0.000102918 0.000044103 0.000083667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464454 RMS 0.000445005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000597919 RMS 0.000208018 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 0.01423 0.01632 0.02039 0.02050 Eigenvalues --- 0.04129 0.04142 0.05316 0.05527 0.06150 Eigenvalues --- 0.06287 0.06454 0.06646 0.06895 0.07277 Eigenvalues --- 0.07883 0.08078 0.08194 0.08284 0.08694 Eigenvalues --- 0.09834 0.10043 0.14746 0.15012 0.15033 Eigenvalues --- 0.15910 0.19261 0.25555 0.36028 0.36028 Eigenvalues --- 0.36028 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36072 0.36367 0.37636 0.39342 0.41487 Eigenvalues --- 0.43151 0.451271000.000001000.000001000.00000 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 -0.01419 0.00988 0.01057 A5 A6 A7 A8 A9 1 -0.01144 0.00919 -0.01057 0.01419 -0.00919 A10 A11 A12 A13 A14 1 0.00122 0.01144 -0.00988 -0.00450 0.00000 A15 A16 A17 A18 A19 1 0.00450 0.00450 0.00000 -0.00450 -0.00988 A20 A21 A22 A23 A24 1 0.01144 0.00122 -0.01144 0.00988 -0.00122 A25 A26 A27 A28 A29 1 -0.00919 0.01419 -0.01057 0.00919 0.01057 A30 D1 D2 D3 D4 1 -0.01419 0.21559 0.21877 0.21105 0.21240 D5 D6 D7 D8 D9 1 0.21559 0.20786 0.20786 0.21105 0.20333 D10 D11 D12 D13 D14 1 -0.08809 -0.08898 -0.08202 -0.08291 -0.09620 D15 D16 D17 D18 D19 1 -0.09709 -0.09620 -0.09709 -0.08202 -0.08291 D20 D21 D22 D23 D24 1 -0.08809 -0.08898 -0.08291 -0.08898 -0.08202 D25 D26 D27 D28 D29 1 -0.08809 -0.08898 -0.08291 -0.08809 -0.08202 D30 D31 D32 D33 D34 1 -0.09709 -0.09620 -0.09709 -0.09620 0.20333 D35 D36 D37 D38 D39 1 0.20786 0.21105 0.21105 0.21559 0.21877 D40 D41 D42 1 0.20786 0.21240 0.21559 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00600 2 R2 -0.00418 0.00000 0.00000 0.01423 3 R3 0.57937 0.00000 0.00020 0.01632 4 R4 -0.06459 0.00308 -0.00044 0.02039 5 R5 -0.00418 0.00000 0.00000 0.02050 6 R6 -0.00347 0.00000 0.00000 0.04129 7 R7 -0.06459 -0.00308 0.00000 0.04142 8 R8 0.00000 0.00000 0.00000 0.05316 9 R9 0.06459 0.00308 0.00000 0.05527 10 R10 0.00000 0.00000 0.00010 0.06150 11 R11 0.06459 -0.00308 0.00000 0.06287 12 R12 0.00347 0.00000 0.00000 0.06454 13 R13 0.00418 0.00000 0.00000 0.06646 14 R14 0.00418 0.00000 0.00000 0.06895 15 R15 0.00347 0.00000 -0.00009 0.07277 16 R16 -0.57937 0.00000 0.00000 0.07883 17 A1 0.01824 -0.00122 0.00017 0.08078 18 A2 -0.00869 -0.01419 0.00000 0.08194 19 A3 0.02038 0.00988 0.00000 0.08284 20 A4 -0.04629 0.01057 0.00000 0.08694 21 A5 0.04574 -0.01144 0.00000 0.09834 22 A6 -0.10815 0.00919 0.00021 0.10043 23 A7 -0.04629 -0.01057 0.00137 0.14746 24 A8 -0.00869 0.01419 0.00000 0.15012 25 A9 -0.10815 -0.00919 0.00000 0.15033 26 A10 0.01824 0.00122 0.00000 0.15910 27 A11 0.04574 0.01144 0.00000 0.19261 28 A12 0.02038 -0.00988 0.00017 0.25555 29 A13 0.00997 -0.00450 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00997 0.00450 0.00000 0.36028 32 A16 0.00997 0.00450 0.00006 0.36029 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00997 -0.00450 0.00000 0.36059 35 A19 -0.02038 -0.00988 0.00000 0.36059 36 A20 -0.04574 0.01144 -0.00021 0.36072 37 A21 -0.01824 0.00122 0.00000 0.36367 38 A22 -0.04574 -0.01144 0.00002 0.37636 39 A23 -0.02038 0.00988 0.00000 0.39342 40 A24 -0.01824 -0.00122 0.00000 0.41487 41 A25 0.10815 -0.00919 0.00000 0.43151 42 A26 0.00869 0.01419 -0.00123 0.45127 43 A27 0.04629 -0.01057 0.000001000.00000 44 A28 0.10815 0.00919 0.000001000.00000 45 A29 0.04629 0.01057 0.000001000.00000 46 A30 0.00869 -0.01419 0.000001000.00000 47 D1 -0.01118 0.21559 0.000001000.00000 48 D2 0.00000 0.21877 0.000001000.00000 49 D3 0.00055 0.21105 0.000001000.00000 50 D4 0.00000 0.21240 0.000001000.00000 51 D5 0.01118 0.21559 0.000001000.00000 52 D6 0.01174 0.20786 0.000001000.00000 53 D7 -0.01174 0.20786 0.000001000.00000 54 D8 -0.00055 0.21105 0.000001000.00000 55 D9 0.00000 0.20333 0.000001000.00000 56 D10 0.01571 -0.08809 0.000001000.00000 57 D11 0.01374 -0.08898 0.000001000.00000 58 D12 -0.16435 -0.08202 0.000001000.00000 59 D13 -0.16632 -0.08291 0.000001000.00000 60 D14 -0.05256 -0.09620 0.000001000.00000 61 D15 -0.05453 -0.09709 0.000001000.00000 62 D16 0.05256 -0.09620 0.000001000.00000 63 D17 0.05453 -0.09709 0.000001000.00000 64 D18 0.16435 -0.08202 0.000001000.00000 65 D19 0.16632 -0.08291 0.000001000.00000 66 D20 -0.01571 -0.08809 0.000001000.00000 67 D21 -0.01374 -0.08898 0.000001000.00000 68 D22 0.16632 -0.08291 0.000001000.00000 69 D23 -0.01374 -0.08898 0.000001000.00000 70 D24 0.16435 -0.08202 0.000001000.00000 71 D25 -0.01571 -0.08809 0.000001000.00000 72 D26 0.01374 -0.08898 0.000001000.00000 73 D27 -0.16632 -0.08291 0.000001000.00000 74 D28 0.01571 -0.08809 0.000001000.00000 75 D29 -0.16435 -0.08202 0.000001000.00000 76 D30 0.05453 -0.09709 0.000001000.00000 77 D31 0.05256 -0.09620 0.000001000.00000 78 D32 -0.05453 -0.09709 0.000001000.00000 79 D33 -0.05256 -0.09620 0.000001000.00000 80 D34 0.00000 0.20333 0.000001000.00000 81 D35 -0.01174 0.20786 0.000001000.00000 82 D36 -0.00055 0.21105 0.000001000.00000 83 D37 0.00055 0.21105 0.000001000.00000 84 D38 -0.01118 0.21559 0.000001000.00000 85 D39 0.00000 0.21877 0.000001000.00000 86 D40 0.01174 0.20786 0.000001000.00000 87 D41 0.00000 0.21240 0.000001000.00000 88 D42 0.01118 0.21559 0.000001000.00000 RFO step: Lambda0=5.999376330D-03 Lambda=-2.95611127D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255222 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02990 0.00003 0.00000 0.00006 0.00006 2.02996 R2 2.02968 -0.00011 0.00000 -0.00031 -0.00031 2.02937 R3 4.03821 0.00060 0.00000 0.00593 0.00598 4.04420 R4 2.61119 -0.00053 0.00000 -0.00070 -0.00076 2.61043 R5 2.02968 -0.00011 0.00000 -0.00031 -0.00031 2.02937 R6 2.02990 0.00003 0.00000 0.00006 0.00006 2.02996 R7 2.61119 -0.00053 0.00000 -0.00071 -0.00076 2.61043 R8 2.03388 0.00001 0.00000 0.00037 0.00037 2.03425 R9 2.61119 -0.00053 0.00000 -0.00070 -0.00076 2.61043 R10 2.03388 0.00001 0.00000 0.00037 0.00037 2.03425 R11 2.61119 -0.00053 0.00000 -0.00071 -0.00076 2.61043 R12 2.02990 0.00003 0.00000 0.00006 0.00006 2.02996 R13 2.02968 -0.00011 0.00000 -0.00031 -0.00031 2.02937 R14 2.02968 -0.00011 0.00000 -0.00031 -0.00031 2.02937 R15 2.02990 0.00003 0.00000 0.00006 0.00006 2.02996 R16 4.03821 0.00060 0.00000 0.00593 0.00598 4.04420 A1 2.00181 0.00004 0.00000 0.00049 0.00049 2.00230 A2 1.59644 -0.00015 0.00000 -0.00079 -0.00068 1.59576 A3 2.07517 -0.00001 0.00000 0.00009 0.00010 2.07527 A4 1.76090 0.00019 0.00000 0.00002 -0.00005 1.76085 A5 2.08840 -0.00014 0.00000 -0.00012 -0.00013 2.08827 A6 1.80393 0.00018 0.00000 -0.00013 -0.00015 1.80378 A7 1.76090 0.00019 0.00000 0.00000 -0.00005 1.76085 A8 1.59644 -0.00015 0.00000 -0.00075 -0.00068 1.59576 A9 1.80393 0.00018 0.00000 -0.00016 -0.00015 1.80378 A10 2.00181 0.00004 0.00000 0.00049 0.00049 2.00230 A11 2.08840 -0.00014 0.00000 -0.00009 -0.00013 2.08827 A12 2.07517 -0.00001 0.00000 0.00007 0.00010 2.07527 A13 2.05131 0.00008 0.00000 0.00068 0.00060 2.05190 A14 2.12473 -0.00029 0.00000 -0.00293 -0.00278 2.12195 A15 2.05131 0.00008 0.00000 0.00069 0.00060 2.05190 A16 2.05131 0.00008 0.00000 0.00069 0.00060 2.05190 A17 2.12473 -0.00029 0.00000 -0.00293 -0.00278 2.12195 A18 2.05131 0.00008 0.00000 0.00068 0.00060 2.05190 A19 2.07517 -0.00001 0.00000 0.00007 0.00010 2.07527 A20 2.08840 -0.00014 0.00000 -0.00009 -0.00013 2.08827 A21 2.00181 0.00004 0.00000 0.00049 0.00049 2.00230 A22 2.08840 -0.00014 0.00000 -0.00012 -0.00013 2.08827 A23 2.07517 -0.00001 0.00000 0.00009 0.00010 2.07527 A24 2.00181 0.00004 0.00000 0.00049 0.00049 2.00230 A25 1.80393 0.00018 0.00000 -0.00016 -0.00015 1.80378 A26 1.59644 -0.00015 0.00000 -0.00075 -0.00068 1.59576 A27 1.76090 0.00019 0.00000 0.00000 -0.00005 1.76085 A28 1.80393 0.00018 0.00000 -0.00013 -0.00015 1.80378 A29 1.76090 0.00019 0.00000 0.00002 -0.00005 1.76085 A30 1.59644 -0.00015 0.00000 -0.00079 -0.00068 1.59576 D1 -2.01588 -0.00003 0.00000 -0.00008 -0.00034 -2.01622 D2 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D3 2.09780 -0.00003 0.00000 0.00009 -0.00012 2.09769 D4 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D5 2.01588 0.00003 0.00000 0.00059 0.00034 2.01622 D6 -2.16951 0.00000 0.00000 0.00042 0.00023 -2.16928 D7 2.16951 0.00000 0.00000 0.00008 -0.00023 2.16928 D8 -2.09780 0.00003 0.00000 0.00041 0.00012 -2.09769 D9 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D10 2.90119 0.00021 0.00000 0.00749 0.00747 2.90866 D11 -0.60202 -0.00013 0.00000 0.00279 0.00272 -0.59930 D12 0.28835 0.00043 0.00000 0.00638 0.00636 0.29471 D13 3.06831 0.00008 0.00000 0.00169 0.00162 3.06993 D14 -1.64931 0.00013 0.00000 0.00650 0.00660 -1.64271 D15 1.13065 -0.00021 0.00000 0.00181 0.00185 1.13251 D16 1.64931 -0.00013 0.00000 -0.00673 -0.00660 1.64271 D17 -1.13065 0.00021 0.00000 -0.00204 -0.00185 -1.13251 D18 -0.28835 -0.00043 0.00000 -0.00658 -0.00636 -0.29471 D19 -3.06831 -0.00008 0.00000 -0.00188 -0.00162 -3.06993 D20 -2.90119 -0.00021 0.00000 -0.00770 -0.00747 -2.90866 D21 0.60202 0.00013 0.00000 -0.00300 -0.00272 0.59930 D22 3.06831 0.00008 0.00000 0.00169 0.00162 3.06993 D23 -0.60202 -0.00013 0.00000 0.00279 0.00272 -0.59930 D24 0.28835 0.00043 0.00000 0.00638 0.00636 0.29471 D25 2.90119 0.00021 0.00000 0.00749 0.00747 2.90866 D26 0.60202 0.00013 0.00000 -0.00300 -0.00272 0.59930 D27 -3.06831 -0.00008 0.00000 -0.00188 -0.00162 -3.06993 D28 -2.90119 -0.00021 0.00000 -0.00770 -0.00747 -2.90866 D29 -0.28835 -0.00043 0.00000 -0.00658 -0.00636 -0.29471 D30 1.13065 -0.00021 0.00000 0.00181 0.00185 1.13251 D31 -1.64931 0.00013 0.00000 0.00650 0.00660 -1.64271 D32 -1.13065 0.00021 0.00000 -0.00204 -0.00185 -1.13251 D33 1.64931 -0.00013 0.00000 -0.00673 -0.00660 1.64271 D34 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D35 -2.16951 0.00000 0.00000 0.00042 0.00023 -2.16928 D36 2.09780 -0.00003 0.00000 0.00009 -0.00012 2.09769 D37 -2.09780 0.00003 0.00000 0.00041 0.00012 -2.09769 D38 2.01588 0.00003 0.00000 0.00059 0.00034 2.01622 D39 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D40 2.16951 0.00000 0.00000 0.00008 -0.00023 2.16928 D41 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D42 -2.01588 -0.00003 0.00000 -0.00008 -0.00034 -2.01622 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.008647 0.001800 NO RMS Displacement 0.002484 0.001200 NO Predicted change in Energy=-1.476883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152704 0.262538 0.034296 2 1 0 -0.031477 -0.074395 1.037528 3 1 0 1.142728 0.064233 -0.331465 4 6 0 -0.919512 -1.401635 -0.778656 5 1 0 -0.132767 -1.915448 -1.298545 6 1 0 -1.130561 -1.780270 0.204204 7 6 0 -1.937380 -0.804999 -1.497116 8 1 0 -1.771620 -0.632765 -2.546717 9 6 0 -0.545588 1.355185 -0.441861 10 1 0 -0.197731 1.810051 -1.353395 11 6 0 -1.850964 1.600790 -0.062535 12 1 0 -2.158506 1.346250 0.934735 13 1 0 -2.386451 2.421375 -0.502020 14 6 0 -2.923179 -0.063383 -0.875488 15 1 0 -3.661946 0.441694 -1.469100 16 1 0 -3.257590 -0.359625 0.101411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074207 0.000000 3 H 1.073896 1.808900 0.000000 4 C 2.140096 2.418409 2.569354 0.000000 5 H 2.569354 2.976067 2.545833 1.073896 0.000000 6 H 2.418409 2.193724 2.976067 1.074207 1.808900 7 C 2.802375 3.254331 3.406078 1.381382 2.128181 8 H 3.341589 4.023269 3.726469 2.107911 2.426737 9 C 1.381382 2.120519 2.128181 2.802375 3.406078 10 H 2.107911 3.048818 2.426737 3.341589 3.726469 11 C 2.411427 2.706828 3.375725 3.224126 4.104126 12 H 2.706828 2.559893 3.760981 3.467232 4.441828 13 H 3.375725 3.760981 4.247388 4.104126 4.951926 14 C 3.224126 3.467232 4.104126 2.411427 3.375725 15 H 4.104126 4.441828 4.951926 3.375725 4.247388 16 H 3.467232 3.371272 4.441828 2.706828 3.760981 6 7 8 9 10 6 H 0.000000 7 C 2.120519 0.000000 8 H 3.048818 1.076477 0.000000 9 C 3.254331 2.777956 3.144124 0.000000 10 H 4.023269 3.144124 3.141416 1.076477 0.000000 11 C 3.467232 2.802375 3.341589 1.381382 2.107911 12 H 3.371272 3.254331 4.023269 2.120519 3.048818 13 H 4.441828 3.406078 3.726469 2.128181 2.426737 14 C 2.706828 1.381382 2.107911 2.802375 3.341589 15 H 3.760981 2.128181 2.426737 3.406078 3.726469 16 H 2.559893 2.120519 3.048818 3.254331 4.023269 11 12 13 14 15 11 C 0.000000 12 H 1.074207 0.000000 13 H 1.073896 1.808900 0.000000 14 C 2.140096 2.418409 2.569354 0.000000 15 H 2.569354 2.976067 2.545833 1.073896 0.000000 16 H 2.418409 2.193724 2.976067 1.074207 1.808900 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 1.205713 1.070048 0.178871 2 1 0 1.279946 1.096862 1.250174 3 1 0 2.123694 1.272917 -0.340176 4 6 0 1.205713 -1.070048 0.178871 5 1 0 2.123694 -1.272917 -0.340176 6 1 0 1.279946 -1.096862 1.250174 7 6 0 0.000000 -1.388978 -0.415060 8 1 0 0.000000 -1.570708 -1.476087 9 6 0 0.000000 1.388978 -0.415060 10 1 0 0.000000 1.570708 -1.476087 11 6 0 -1.205713 1.070048 0.178871 12 1 0 -1.279946 1.096862 1.250174 13 1 0 -2.123694 1.272917 -0.340176 14 6 0 -1.205713 -1.070048 0.178871 15 1 0 -2.123694 -1.272917 -0.340176 16 1 0 -1.279946 -1.096862 1.250174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370574 3.7591171 2.3818090 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 228.8596322435 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) = -231.602792213 A.U. after 8 cycles Convg = 0.6322D-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 0.000161873 -0.000094887 -0.000490062 2 1 -0.000059713 -0.000003431 -0.000025218 3 1 0.000126116 0.000153695 0.000180710 4 6 0.000341079 0.000183257 -0.000354188 5 1 -0.000125741 -0.000237208 -0.000010248 6 1 -0.000017463 0.000062145 0.000006816 7 6 -0.000535992 -0.000778535 0.000331237 8 1 0.000202361 0.000321754 0.000259451 9 6 0.000213637 0.000384956 0.000899605 10 1 -0.000248694 -0.000378324 -0.000082539 11 6 -0.000116449 0.000091005 -0.000503513 12 1 0.000021258 -0.000057512 -0.000021305 13 1 0.000081660 0.000183388 0.000178561 14 6 0.000062757 0.000369149 -0.000367639 15 1 -0.000170197 -0.000207516 -0.000012396 16 1 0.000063508 0.000008064 0.000010729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899605 RMS 0.000282728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000444741 RMS 0.000125832 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 --- 0.00599 0.01127 0.01424 0.02054 0.02139 Eigenvalues --- 0.04134 0.04141 0.05313 0.05529 0.06290 Eigenvalues --- 0.06372 0.06456 0.06641 0.06894 0.07294 Eigenvalues --- 0.07882 0.08044 0.08194 0.08284 0.08694 Eigenvalues --- 0.09832 0.10128 0.14753 0.14984 0.15004 Eigenvalues --- 0.15907 0.19243 0.25764 0.36028 0.36028 Eigenvalues --- 0.36028 0.36032 0.36059 0.36059 0.36059 Eigenvalues --- 0.36086 0.36367 0.37694 0.39354 0.41480 Eigenvalues --- 0.43150 0.452931000.000001000.000001000.00000 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 -0.00123 -0.01419 0.00985 0.01056 A5 A6 A7 A8 A9 1 -0.01142 0.00923 -0.01056 0.01419 -0.00923 A10 A11 A12 A13 A14 1 0.00123 0.01142 -0.00985 -0.00457 0.00000 A15 A16 A17 A18 A19 1 0.00457 0.00457 0.00000 -0.00457 -0.00985 A20 A21 A22 A23 A24 1 0.01142 0.00123 -0.01142 0.00985 -0.00123 A25 A26 A27 A28 A29 1 -0.00923 0.01419 -0.01056 0.00923 0.01056 A30 D1 D2 D3 D4 1 -0.01419 0.21564 0.21883 0.21113 0.21245 D5 D6 D7 D8 D9 1 0.21564 0.20794 0.20794 0.21113 0.20343 D10 D11 D12 D13 D14 1 -0.08796 -0.08888 -0.08186 -0.08278 -0.09607 D15 D16 D17 D18 D19 1 -0.09698 -0.09607 -0.09698 -0.08186 -0.08278 D20 D21 D22 D23 D24 1 -0.08796 -0.08888 -0.08278 -0.08888 -0.08186 D25 D26 D27 D28 D29 1 -0.08796 -0.08888 -0.08278 -0.08796 -0.08186 D30 D31 D32 D33 D34 1 -0.09698 -0.09607 -0.09698 -0.09607 0.20343 D35 D36 D37 D38 D39 1 0.20794 0.21113 0.21113 0.21564 0.21883 D40 D41 D42 1 0.20794 0.21245 0.21564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00599 2 R2 -0.00418 0.00000 0.00035 0.01127 3 R3 0.57925 0.00000 0.00000 0.01424 4 R4 -0.06461 0.00309 0.00000 0.02054 5 R5 -0.00418 0.00000 -0.00011 0.02139 6 R6 -0.00347 0.00000 0.00000 0.04134 7 R7 -0.06461 -0.00309 0.00000 0.04141 8 R8 0.00000 0.00000 0.00000 0.05313 9 R9 0.06461 0.00309 0.00000 0.05529 10 R10 0.00000 0.00000 0.00000 0.06290 11 R11 0.06461 -0.00309 -0.00014 0.06372 12 R12 0.00347 0.00000 0.00000 0.06456 13 R13 0.00418 0.00000 0.00000 0.06641 14 R14 0.00418 0.00000 0.00000 0.06894 15 R15 0.00347 0.00000 -0.00003 0.07294 16 R16 -0.57925 0.00000 0.00000 0.07882 17 A1 0.01820 -0.00123 0.00007 0.08044 18 A2 -0.00881 -0.01419 0.00000 0.08194 19 A3 0.02030 0.00985 0.00000 0.08284 20 A4 -0.04617 0.01056 0.00000 0.08694 21 A5 0.04569 -0.01142 0.00000 0.09832 22 A6 -0.10816 0.00923 -0.00004 0.10128 23 A7 -0.04617 -0.01056 0.00033 0.14753 24 A8 -0.00881 0.01419 0.00000 0.14984 25 A9 -0.10816 -0.00923 0.00000 0.15004 26 A10 0.01820 0.00123 0.00000 0.15907 27 A11 0.04569 0.01142 0.00000 0.19243 28 A12 0.02030 -0.00985 0.00094 0.25764 29 A13 0.00998 -0.00457 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00998 0.00457 0.00000 0.36028 32 A16 0.00998 0.00457 -0.00002 0.36032 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00998 -0.00457 0.00000 0.36059 35 A19 -0.02030 -0.00985 0.00000 0.36059 36 A20 -0.04569 0.01142 0.00004 0.36086 37 A21 -0.01820 0.00123 0.00000 0.36367 38 A22 -0.04569 -0.01142 -0.00046 0.37694 39 A23 -0.02030 0.00985 0.00000 0.39354 40 A24 -0.01820 -0.00123 0.00000 0.41480 41 A25 0.10816 -0.00923 0.00000 0.43150 42 A26 0.00881 0.01419 -0.00013 0.45293 43 A27 0.04617 -0.01056 0.000001000.00000 44 A28 0.10816 0.00923 0.000001000.00000 45 A29 0.04617 0.01056 0.000001000.00000 46 A30 0.00881 -0.01419 0.000001000.00000 47 D1 -0.01116 0.21564 0.000001000.00000 48 D2 0.00000 0.21883 0.000001000.00000 49 D3 0.00054 0.21113 0.000001000.00000 50 D4 0.00000 0.21245 0.000001000.00000 51 D5 0.01116 0.21564 0.000001000.00000 52 D6 0.01170 0.20794 0.000001000.00000 53 D7 -0.01170 0.20794 0.000001000.00000 54 D8 -0.00054 0.21113 0.000001000.00000 55 D9 0.00000 0.20343 0.000001000.00000 56 D10 0.01568 -0.08796 0.000001000.00000 57 D11 0.01368 -0.08888 0.000001000.00000 58 D12 -0.16440 -0.08186 0.000001000.00000 59 D13 -0.16639 -0.08278 0.000001000.00000 60 D14 -0.05276 -0.09607 0.000001000.00000 61 D15 -0.05476 -0.09698 0.000001000.00000 62 D16 0.05276 -0.09607 0.000001000.00000 63 D17 0.05476 -0.09698 0.000001000.00000 64 D18 0.16440 -0.08186 0.000001000.00000 65 D19 0.16639 -0.08278 0.000001000.00000 66 D20 -0.01568 -0.08796 0.000001000.00000 67 D21 -0.01368 -0.08888 0.000001000.00000 68 D22 0.16639 -0.08278 0.000001000.00000 69 D23 -0.01368 -0.08888 0.000001000.00000 70 D24 0.16440 -0.08186 0.000001000.00000 71 D25 -0.01568 -0.08796 0.000001000.00000 72 D26 0.01368 -0.08888 0.000001000.00000 73 D27 -0.16639 -0.08278 0.000001000.00000 74 D28 0.01568 -0.08796 0.000001000.00000 75 D29 -0.16440 -0.08186 0.000001000.00000 76 D30 0.05476 -0.09698 0.000001000.00000 77 D31 0.05276 -0.09607 0.000001000.00000 78 D32 -0.05476 -0.09698 0.000001000.00000 79 D33 -0.05276 -0.09607 0.000001000.00000 80 D34 0.00000 0.20343 0.000001000.00000 81 D35 -0.01170 0.20794 0.000001000.00000 82 D36 -0.00054 0.21113 0.000001000.00000 83 D37 0.00054 0.21113 0.000001000.00000 84 D38 -0.01116 0.21564 0.000001000.00000 85 D39 0.00000 0.21883 0.000001000.00000 86 D40 0.01170 0.20794 0.000001000.00000 87 D41 0.00000 0.21245 0.000001000.00000 88 D42 0.01116 0.21564 0.000001000.00000 RFO step: Lambda0=5.990797101D-03 Lambda=-1.64628584D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293985 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 -0.00001 0.00000 -0.00008 -0.00008 2.02987 R2 2.02937 0.00003 0.00000 0.00010 0.00010 2.02947 R3 4.04420 0.00018 0.00000 0.00357 0.00318 4.04737 R4 2.61043 0.00000 0.00000 0.00032 0.00070 2.61113 R5 2.02937 0.00003 0.00000 0.00010 0.00010 2.02947 R6 2.02996 -0.00001 0.00000 -0.00008 -0.00008 2.02987 R7 2.61043 0.00000 0.00000 0.00037 0.00070 2.61113 R8 2.03425 -0.00017 0.00000 -0.00039 -0.00039 2.03386 R9 2.61043 0.00000 0.00000 0.00032 0.00070 2.61113 R10 2.03425 -0.00017 0.00000 -0.00039 -0.00039 2.03386 R11 2.61043 0.00000 0.00000 0.00037 0.00070 2.61113 R12 2.02996 -0.00001 0.00000 -0.00008 -0.00008 2.02987 R13 2.02937 0.00003 0.00000 0.00010 0.00010 2.02947 R14 2.02937 0.00003 0.00000 0.00010 0.00010 2.02947 R15 2.02996 -0.00001 0.00000 -0.00008 -0.00008 2.02987 R16 4.04420 0.00018 0.00000 0.00357 0.00318 4.04737 A1 2.00230 -0.00001 0.00000 0.00020 0.00020 2.00250 A2 1.59576 -0.00006 0.00000 -0.00102 -0.00178 1.59398 A3 2.07527 -0.00004 0.00000 -0.00064 -0.00071 2.07456 A4 1.76085 0.00020 0.00000 0.00092 0.00147 1.76232 A5 2.08827 -0.00001 0.00000 0.00127 0.00135 2.08962 A6 1.80378 -0.00003 0.00000 -0.00161 -0.00148 1.80229 A7 1.76085 0.00020 0.00000 0.00111 0.00147 1.76232 A8 1.59576 -0.00006 0.00000 -0.00127 -0.00178 1.59398 A9 1.80378 -0.00003 0.00000 -0.00145 -0.00148 1.80229 A10 2.00230 -0.00001 0.00000 0.00018 0.00020 2.00250 A11 2.08827 -0.00001 0.00000 0.00107 0.00135 2.08962 A12 2.07527 -0.00004 0.00000 -0.00047 -0.00071 2.07456 A13 2.05190 -0.00024 0.00000 -0.00177 -0.00121 2.05069 A14 2.12195 0.00044 0.00000 0.00214 0.00101 2.12296 A15 2.05190 -0.00024 0.00000 -0.00185 -0.00121 2.05069 A16 2.05190 -0.00024 0.00000 -0.00185 -0.00121 2.05069 A17 2.12195 0.00044 0.00000 0.00214 0.00101 2.12296 A18 2.05190 -0.00024 0.00000 -0.00177 -0.00121 2.05069 A19 2.07527 -0.00004 0.00000 -0.00047 -0.00071 2.07456 A20 2.08827 -0.00001 0.00000 0.00107 0.00135 2.08962 A21 2.00230 -0.00001 0.00000 0.00018 0.00020 2.00250 A22 2.08827 -0.00001 0.00000 0.00127 0.00135 2.08962 A23 2.07527 -0.00004 0.00000 -0.00064 -0.00071 2.07456 A24 2.00230 -0.00001 0.00000 0.00020 0.00020 2.00250 A25 1.80378 -0.00003 0.00000 -0.00145 -0.00148 1.80229 A26 1.59576 -0.00006 0.00000 -0.00127 -0.00178 1.59398 A27 1.76085 0.00020 0.00000 0.00111 0.00147 1.76232 A28 1.80378 -0.00003 0.00000 -0.00161 -0.00148 1.80229 A29 1.76085 0.00020 0.00000 0.00092 0.00147 1.76232 A30 1.59576 -0.00006 0.00000 -0.00102 -0.00178 1.59398 D1 -2.01622 0.00000 0.00000 -0.00192 0.00002 -2.01620 D2 0.00000 0.00000 0.00000 -0.00189 0.00000 0.00000 D3 2.09769 -0.00006 0.00000 -0.00299 -0.00150 2.09619 D4 0.00000 0.00000 0.00000 -0.00184 0.00000 0.00000 D5 2.01622 0.00000 0.00000 -0.00181 -0.00002 2.01620 D6 -2.16928 -0.00006 0.00000 -0.00291 -0.00152 -2.17080 D7 2.16928 0.00006 0.00000 -0.00069 0.00152 2.17080 D8 -2.09769 0.00006 0.00000 -0.00066 0.00150 -2.09619 D9 0.00000 0.00000 0.00000 -0.00176 0.00000 0.00000 D10 2.90866 0.00011 0.00000 0.01020 0.01036 2.91902 D11 -0.59930 -0.00007 0.00000 0.00524 0.00577 -0.59353 D12 0.29471 0.00023 0.00000 0.00843 0.00856 0.30327 D13 3.06993 0.00005 0.00000 0.00347 0.00397 3.07390 D14 -1.64271 0.00001 0.00000 0.00781 0.00713 -1.63559 D15 1.13251 -0.00017 0.00000 0.00285 0.00254 1.13505 D16 1.64271 -0.00001 0.00000 -0.00615 -0.00713 1.63559 D17 -1.13251 0.00017 0.00000 -0.00118 -0.00254 -1.13505 D18 -0.29471 -0.00023 0.00000 -0.00702 -0.00856 -0.30327 D19 -3.06993 -0.00005 0.00000 -0.00204 -0.00397 -3.07390 D20 -2.90866 -0.00011 0.00000 -0.00868 -0.01036 -2.91902 D21 0.59930 0.00007 0.00000 -0.00371 -0.00577 0.59353 D22 3.06993 0.00005 0.00000 0.00347 0.00397 3.07390 D23 -0.59930 -0.00007 0.00000 0.00524 0.00577 -0.59353 D24 0.29471 0.00023 0.00000 0.00843 0.00856 0.30327 D25 2.90866 0.00011 0.00000 0.01020 0.01036 2.91902 D26 0.59930 0.00007 0.00000 -0.00371 -0.00577 0.59353 D27 -3.06993 -0.00005 0.00000 -0.00204 -0.00397 -3.07390 D28 -2.90866 -0.00011 0.00000 -0.00868 -0.01036 -2.91902 D29 -0.29471 -0.00023 0.00000 -0.00702 -0.00856 -0.30327 D30 1.13251 -0.00017 0.00000 0.00285 0.00254 1.13505 D31 -1.64271 0.00001 0.00000 0.00781 0.00713 -1.63559 D32 -1.13251 0.00017 0.00000 -0.00118 -0.00254 -1.13505 D33 1.64271 -0.00001 0.00000 -0.00615 -0.00713 1.63559 D34 0.00000 0.00000 0.00000 -0.00176 0.00000 0.00000 D35 -2.16928 -0.00006 0.00000 -0.00291 -0.00152 -2.17080 D36 2.09769 -0.00006 0.00000 -0.00299 -0.00150 2.09619 D37 -2.09769 0.00006 0.00000 -0.00066 0.00150 -2.09619 D38 2.01622 0.00000 0.00000 -0.00181 -0.00002 2.01620 D39 0.00000 0.00000 0.00000 -0.00189 0.00000 0.00000 D40 2.16928 0.00006 0.00000 -0.00069 0.00152 2.17080 D41 0.00000 0.00000 0.00000 -0.00184 0.00000 0.00000 D42 -2.01622 0.00000 0.00000 -0.00192 0.00002 -2.01620 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.013175 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-6.950386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153506 0.262613 0.035299 2 1 0 -0.033118 -0.074868 1.037847 3 1 0 1.144448 0.064682 -0.328321 4 6 0 -0.919552 -1.402868 -0.778293 5 1 0 -0.133457 -1.918740 -1.297228 6 1 0 -1.131131 -1.779081 0.205335 7 6 0 -1.936886 -0.804218 -1.496548 8 1 0 -1.767083 -0.625793 -2.544255 9 6 0 -0.546167 1.354301 -0.442105 10 1 0 -0.201841 1.803601 -1.357489 11 6 0 -1.851268 1.601603 -0.061586 12 1 0 -2.158339 1.344570 0.935142 13 1 0 -2.386902 2.423274 -0.498981 14 6 0 -2.924325 -0.063878 -0.875178 15 1 0 -3.664807 0.439853 -1.467888 16 1 0 -3.256352 -0.359644 0.102629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074162 0.000000 3 H 1.073947 1.809020 0.000000 4 C 2.141778 2.418205 2.572212 0.000000 5 H 2.572212 2.976997 2.550644 1.073947 0.000000 6 H 2.418205 2.191587 2.976997 1.074162 1.809020 7 C 2.802574 3.252606 3.407985 1.381753 2.129376 8 H 3.336468 4.017662 3.723456 2.107315 2.428069 9 C 1.381753 2.120378 2.129376 2.802574 3.407985 10 H 2.107315 3.048729 2.428069 3.336468 3.723456 11 C 2.412758 2.706469 3.377512 3.226238 4.107371 12 H 2.706469 2.557717 3.760698 3.466824 4.442163 13 H 3.377512 3.760698 4.250002 4.107371 4.956642 14 C 3.226238 3.466824 4.107371 2.412758 3.377512 15 H 4.107371 4.442163 4.956642 3.377512 4.250002 16 H 3.466824 3.368229 4.442163 2.706469 3.760698 6 7 8 9 10 6 H 0.000000 7 C 2.120378 0.000000 8 H 3.048729 1.076270 0.000000 9 C 3.252606 2.775816 3.135353 0.000000 10 H 4.017662 3.135353 3.124155 1.076270 0.000000 11 C 3.466824 2.802574 3.336468 1.381753 2.107315 12 H 3.368229 3.252606 4.017662 2.120378 3.048729 13 H 4.442163 3.407985 3.723456 2.129376 2.428069 14 C 2.706469 1.381753 2.107315 2.802574 3.336468 15 H 3.760698 2.129376 2.428069 3.407985 3.723456 16 H 2.557717 2.120378 3.048729 3.252606 4.017662 11 12 13 14 15 11 C 0.000000 12 H 1.074162 0.000000 13 H 1.073947 1.809020 0.000000 14 C 2.141778 2.418205 2.572212 0.000000 15 H 2.572212 2.976997 2.550644 1.073947 0.000000 16 H 2.418205 2.191587 2.976997 1.074162 1.809020 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 1.206379 1.070889 0.178926 2 1 0 1.278858 1.095793 1.250351 3 1 0 2.125001 1.275322 -0.338474 4 6 0 1.206379 -1.070889 0.178926 5 1 0 2.125001 -1.275322 -0.338474 6 1 0 1.278858 -1.095793 1.250351 7 6 0 0.000000 -1.387908 -0.415540 8 1 0 0.000000 -1.562078 -1.477624 9 6 0 0.000000 1.387908 -0.415540 10 1 0 0.000000 1.562078 -1.477624 11 6 0 -1.206379 1.070889 0.178926 12 1 0 -1.278858 1.095793 1.250351 13 1 0 -2.125001 1.275322 -0.338474 14 6 0 -1.206379 -1.070889 0.178926 15 1 0 -2.125001 -1.275322 -0.338474 16 1 0 -1.278858 -1.095793 1.250351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327883 3.7593239 2.3810901 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 228.8219332613 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) = -231.602794724 A.U. after 8 cycles Convg = 0.7244D-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 -0.000405689 0.000138469 -0.000501401 2 1 0.000119573 0.000132356 0.000091366 3 1 -0.000036942 0.000122408 0.000014783 4 6 -0.000119064 0.000583336 -0.000284082 5 1 -0.000119402 -0.000005577 -0.000047738 6 1 -0.000078364 -0.000174860 -0.000058709 7 6 -0.000403796 -0.000561614 0.000593734 8 1 -0.000034948 -0.000054709 -0.000032949 9 6 0.000010528 0.000081454 0.000907875 10 1 0.000037768 0.000058152 0.000022184 11 6 0.000315651 -0.000343314 -0.000466541 12 1 0.000070433 0.000165176 0.000088992 13 1 0.000125971 0.000013598 0.000022657 14 6 0.000602275 0.000101553 -0.000249222 15 1 0.000043511 -0.000114388 -0.000039865 16 1 -0.000127504 -0.000142039 -0.000061084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907875 RMS 0.000275383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000556498 RMS 0.000148133 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 0.01633 0.02058 0.02445 Eigenvalues --- 0.04123 0.04139 0.05305 0.05538 0.06201 Eigenvalues --- 0.06296 0.06458 0.06635 0.06891 0.07285 Eigenvalues --- 0.07875 0.07972 0.08185 0.08282 0.08699 Eigenvalues --- 0.09823 0.10135 0.13668 0.14964 0.14985 Eigenvalues --- 0.15885 0.19240 0.23729 0.36028 0.36028 Eigenvalues --- 0.36028 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36089 0.36367 0.37356 0.39352 0.41480 Eigenvalues --- 0.43156 0.453121000.000001000.000001000.00000 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 -0.01421 0.00991 0.01056 A5 A6 A7 A8 A9 1 -0.01145 0.00923 -0.01056 0.01421 -0.00923 A10 A11 A12 A13 A14 1 0.00124 0.01145 -0.00991 -0.00462 0.00000 A15 A16 A17 A18 A19 1 0.00462 0.00462 0.00000 -0.00462 -0.00991 A20 A21 A22 A23 A24 1 0.01145 0.00124 -0.01145 0.00991 -0.00124 A25 A26 A27 A28 A29 1 -0.00923 0.01421 -0.01056 0.00923 0.01056 A30 D1 D2 D3 D4 1 -0.01421 0.21564 0.21887 0.21112 0.21242 D5 D6 D7 D8 D9 1 0.21564 0.20789 0.20789 0.21112 0.20336 D10 D11 D12 D13 D14 1 -0.08796 -0.08890 -0.08188 -0.08281 -0.09611 D15 D16 D17 D18 D19 1 -0.09704 -0.09611 -0.09704 -0.08188 -0.08281 D20 D21 D22 D23 D24 1 -0.08796 -0.08890 -0.08281 -0.08890 -0.08188 D25 D26 D27 D28 D29 1 -0.08796 -0.08890 -0.08281 -0.08796 -0.08188 D30 D31 D32 D33 D34 1 -0.09704 -0.09611 -0.09704 -0.09611 0.20336 D35 D36 D37 D38 D39 1 0.20789 0.21112 0.21112 0.21564 0.21887 D40 D41 D42 1 0.20789 0.21242 0.21564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00600 2 R2 -0.00418 0.00000 0.00000 0.01427 3 R3 0.57924 0.00000 -0.00020 0.01633 4 R4 -0.06463 0.00309 0.00000 0.02058 5 R5 -0.00418 0.00000 -0.00006 0.02445 6 R6 -0.00347 0.00000 0.00000 0.04123 7 R7 -0.06463 -0.00309 0.00000 0.04139 8 R8 0.00000 0.00000 0.00000 0.05305 9 R9 0.06463 0.00309 0.00000 0.05538 10 R10 0.00000 0.00000 0.00012 0.06201 11 R11 0.06463 -0.00309 0.00000 0.06296 12 R12 0.00347 0.00000 0.00000 0.06458 13 R13 0.00418 0.00000 0.00000 0.06635 14 R14 0.00418 0.00000 0.00000 0.06891 15 R15 0.00347 0.00000 -0.00011 0.07285 16 R16 -0.57924 0.00000 0.00000 0.07875 17 A1 0.01812 -0.00124 0.00001 0.07972 18 A2 -0.00889 -0.01421 0.00000 0.08185 19 A3 0.02005 0.00991 0.00000 0.08282 20 A4 -0.04606 0.01056 0.00000 0.08699 21 A5 0.04570 -0.01145 0.00000 0.09823 22 A6 -0.10812 0.00923 0.00012 0.10135 23 A7 -0.04606 -0.01056 0.00058 0.13668 24 A8 -0.00889 0.01421 0.00000 0.14964 25 A9 -0.10812 -0.00923 0.00000 0.14985 26 A10 0.01812 0.00124 0.00000 0.15885 27 A11 0.04570 0.01145 0.00000 0.19240 28 A12 0.02005 -0.00991 0.00025 0.23729 29 A13 0.00995 -0.00462 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00995 0.00462 0.00000 0.36028 32 A16 0.00995 0.00462 0.00002 0.36029 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00995 -0.00462 0.00000 0.36059 35 A19 -0.02005 -0.00991 0.00000 0.36059 36 A20 -0.04570 0.01145 -0.00011 0.36089 37 A21 -0.01812 0.00124 0.00000 0.36367 38 A22 -0.04570 -0.01145 0.00003 0.37356 39 A23 -0.02005 0.00991 0.00000 0.39352 40 A24 -0.01812 -0.00124 0.00000 0.41480 41 A25 0.10812 -0.00923 0.00000 0.43156 42 A26 0.00889 0.01421 -0.00120 0.45312 43 A27 0.04606 -0.01056 0.000001000.00000 44 A28 0.10812 0.00923 0.000001000.00000 45 A29 0.04606 0.01056 0.000001000.00000 46 A30 0.00889 -0.01421 0.000001000.00000 47 D1 -0.01113 0.21564 0.000001000.00000 48 D2 0.00000 0.21887 0.000001000.00000 49 D3 0.00065 0.21112 0.000001000.00000 50 D4 0.00000 0.21242 0.000001000.00000 51 D5 0.01113 0.21564 0.000001000.00000 52 D6 0.01178 0.20789 0.000001000.00000 53 D7 -0.01178 0.20789 0.000001000.00000 54 D8 -0.00065 0.21112 0.000001000.00000 55 D9 0.00000 0.20336 0.000001000.00000 56 D10 0.01568 -0.08796 0.000001000.00000 57 D11 0.01367 -0.08890 0.000001000.00000 58 D12 -0.16445 -0.08188 0.000001000.00000 59 D13 -0.16646 -0.08281 0.000001000.00000 60 D14 -0.05273 -0.09611 0.000001000.00000 61 D15 -0.05474 -0.09704 0.000001000.00000 62 D16 0.05273 -0.09611 0.000001000.00000 63 D17 0.05474 -0.09704 0.000001000.00000 64 D18 0.16445 -0.08188 0.000001000.00000 65 D19 0.16646 -0.08281 0.000001000.00000 66 D20 -0.01568 -0.08796 0.000001000.00000 67 D21 -0.01367 -0.08890 0.000001000.00000 68 D22 0.16646 -0.08281 0.000001000.00000 69 D23 -0.01367 -0.08890 0.000001000.00000 70 D24 0.16445 -0.08188 0.000001000.00000 71 D25 -0.01568 -0.08796 0.000001000.00000 72 D26 0.01367 -0.08890 0.000001000.00000 73 D27 -0.16646 -0.08281 0.000001000.00000 74 D28 0.01568 -0.08796 0.000001000.00000 75 D29 -0.16445 -0.08188 0.000001000.00000 76 D30 0.05474 -0.09704 0.000001000.00000 77 D31 0.05273 -0.09611 0.000001000.00000 78 D32 -0.05474 -0.09704 0.000001000.00000 79 D33 -0.05273 -0.09611 0.000001000.00000 80 D34 0.00000 0.20336 0.000001000.00000 81 D35 -0.01178 0.20789 0.000001000.00000 82 D36 -0.00065 0.21112 0.000001000.00000 83 D37 0.00065 0.21112 0.000001000.00000 84 D38 -0.01113 0.21564 0.000001000.00000 85 D39 0.00000 0.21887 0.000001000.00000 86 D40 0.01178 0.20789 0.000001000.00000 87 D41 0.00000 0.21242 0.000001000.00000 88 D42 0.01113 0.21564 0.000001000.00000 RFO step: Lambda0=5.995066676D-03 Lambda=-9.13514623D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151313 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 0.00002 0.00000 0.00006 0.00006 2.02993 R2 2.02947 -0.00006 0.00000 -0.00010 -0.00010 2.02937 R3 4.04737 0.00024 0.00000 -0.00012 -0.00026 4.04711 R4 2.61113 -0.00056 0.00000 -0.00084 -0.00070 2.61043 R5 2.02947 -0.00006 0.00000 -0.00010 -0.00010 2.02937 R6 2.02987 0.00002 0.00000 0.00006 0.00006 2.02993 R7 2.61113 -0.00056 0.00000 -0.00082 -0.00070 2.61043 R8 2.03386 0.00002 0.00000 0.00021 0.00021 2.03407 R9 2.61113 -0.00056 0.00000 -0.00084 -0.00070 2.61043 R10 2.03386 0.00002 0.00000 0.00021 0.00021 2.03407 R11 2.61113 -0.00056 0.00000 -0.00082 -0.00070 2.61043 R12 2.02987 0.00002 0.00000 0.00006 0.00006 2.02993 R13 2.02947 -0.00006 0.00000 -0.00010 -0.00010 2.02937 R14 2.02947 -0.00006 0.00000 -0.00010 -0.00010 2.02937 R15 2.02987 0.00002 0.00000 0.00006 0.00006 2.02993 R16 4.04737 0.00024 0.00000 -0.00012 -0.00026 4.04711 A1 2.00250 0.00001 0.00000 -0.00017 -0.00017 2.00232 A2 1.59398 0.00002 0.00000 0.00071 0.00043 1.59442 A3 2.07456 -0.00002 0.00000 0.00014 0.00012 2.07467 A4 1.76232 0.00011 0.00000 0.00022 0.00042 1.76274 A5 2.08962 -0.00009 0.00000 -0.00088 -0.00085 2.08877 A6 1.80229 0.00007 0.00000 0.00092 0.00097 1.80326 A7 1.76232 0.00011 0.00000 0.00029 0.00042 1.76274 A8 1.59398 0.00002 0.00000 0.00062 0.00043 1.59442 A9 1.80229 0.00007 0.00000 0.00098 0.00097 1.80326 A10 2.00250 0.00001 0.00000 -0.00018 -0.00017 2.00232 A11 2.08962 -0.00009 0.00000 -0.00095 -0.00085 2.08877 A12 2.07456 -0.00002 0.00000 0.00021 0.00012 2.07467 A13 2.05069 -0.00004 0.00000 0.00004 0.00024 2.05093 A14 2.12296 0.00005 0.00000 0.00013 -0.00028 2.12268 A15 2.05069 -0.00004 0.00000 0.00001 0.00024 2.05093 A16 2.05069 -0.00004 0.00000 0.00001 0.00024 2.05093 A17 2.12296 0.00005 0.00000 0.00013 -0.00028 2.12268 A18 2.05069 -0.00004 0.00000 0.00004 0.00024 2.05093 A19 2.07456 -0.00002 0.00000 0.00021 0.00012 2.07467 A20 2.08962 -0.00009 0.00000 -0.00095 -0.00085 2.08877 A21 2.00250 0.00001 0.00000 -0.00018 -0.00017 2.00232 A22 2.08962 -0.00009 0.00000 -0.00088 -0.00085 2.08877 A23 2.07456 -0.00002 0.00000 0.00014 0.00012 2.07467 A24 2.00250 0.00001 0.00000 -0.00017 -0.00017 2.00232 A25 1.80229 0.00007 0.00000 0.00098 0.00097 1.80326 A26 1.59398 0.00002 0.00000 0.00062 0.00043 1.59442 A27 1.76232 0.00011 0.00000 0.00029 0.00042 1.76274 A28 1.80229 0.00007 0.00000 0.00092 0.00097 1.80326 A29 1.76232 0.00011 0.00000 0.00022 0.00042 1.76274 A30 1.59398 0.00002 0.00000 0.00071 0.00043 1.59442 D1 -2.01620 -0.00003 0.00000 -0.00067 0.00003 -2.01617 D2 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 D3 2.09619 0.00000 0.00000 -0.00014 0.00041 2.09659 D4 0.00000 0.00000 0.00000 -0.00067 0.00000 0.00000 D5 2.01620 0.00003 0.00000 -0.00068 -0.00003 2.01617 D6 -2.17080 0.00003 0.00000 -0.00013 0.00038 -2.17042 D7 2.17080 -0.00003 0.00000 -0.00118 -0.00038 2.17042 D8 -2.09619 0.00000 0.00000 -0.00119 -0.00041 -2.09659 D9 0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 D10 2.91902 -0.00011 0.00000 -0.00373 -0.00367 2.91535 D11 -0.59353 -0.00024 0.00000 -0.00318 -0.00299 -0.59652 D12 0.30327 0.00009 0.00000 -0.00178 -0.00174 0.30153 D13 3.07390 -0.00004 0.00000 -0.00124 -0.00106 3.07284 D14 -1.63559 -0.00005 0.00000 -0.00229 -0.00254 -1.63813 D15 1.13505 -0.00018 0.00000 -0.00175 -0.00186 1.13318 D16 1.63559 0.00005 0.00000 0.00289 0.00254 1.63813 D17 -1.13505 0.00018 0.00000 0.00236 0.00186 -1.13318 D18 -0.30327 -0.00009 0.00000 0.00230 0.00174 -0.30153 D19 -3.07390 0.00004 0.00000 0.00176 0.00106 -3.07284 D20 -2.91902 0.00011 0.00000 0.00428 0.00367 -2.91535 D21 0.59353 0.00024 0.00000 0.00374 0.00299 0.59652 D22 3.07390 -0.00004 0.00000 -0.00124 -0.00106 3.07284 D23 -0.59353 -0.00024 0.00000 -0.00318 -0.00299 -0.59652 D24 0.30327 0.00009 0.00000 -0.00178 -0.00174 0.30153 D25 2.91902 -0.00011 0.00000 -0.00373 -0.00367 2.91535 D26 0.59353 0.00024 0.00000 0.00374 0.00299 0.59652 D27 -3.07390 0.00004 0.00000 0.00176 0.00106 -3.07284 D28 -2.91902 0.00011 0.00000 0.00428 0.00367 -2.91535 D29 -0.30327 -0.00009 0.00000 0.00230 0.00174 -0.30153 D30 1.13505 -0.00018 0.00000 -0.00175 -0.00186 1.13318 D31 -1.63559 -0.00005 0.00000 -0.00229 -0.00254 -1.63813 D32 -1.13505 0.00018 0.00000 0.00236 0.00186 -1.13318 D33 1.63559 0.00005 0.00000 0.00289 0.00254 1.63813 D34 0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 D35 -2.17080 0.00003 0.00000 -0.00013 0.00038 -2.17042 D36 2.09619 0.00000 0.00000 -0.00014 0.00041 2.09659 D37 -2.09619 0.00000 0.00000 -0.00119 -0.00041 -2.09659 D38 2.01620 0.00003 0.00000 -0.00068 -0.00003 2.01617 D39 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 D40 2.17080 -0.00003 0.00000 -0.00118 -0.00038 2.17042 D41 0.00000 0.00000 0.00000 -0.00067 0.00000 0.00000 D42 -2.01620 -0.00003 0.00000 -0.00067 0.00003 -2.01617 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.006615 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-4.401956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153063 0.262713 0.035493 2 1 0 -0.032685 -0.074817 1.038220 3 1 0 1.143966 0.065548 -0.328496 4 6 0 -0.919925 -1.402659 -0.778045 5 1 0 -0.134305 -1.918442 -1.297680 6 1 0 -1.131097 -1.779649 0.205405 7 6 0 -1.937682 -0.805379 -1.496131 8 1 0 -1.769404 -0.629293 -2.544593 9 6 0 -0.545817 1.354918 -0.440820 10 1 0 -0.200141 1.806343 -1.354778 11 6 0 -1.851019 1.601241 -0.061358 12 1 0 -2.158482 1.345005 0.935486 13 1 0 -2.385908 2.423154 -0.499085 14 6 0 -2.924007 -0.064131 -0.874897 15 1 0 -3.664179 0.439164 -1.468269 16 1 0 -3.256893 -0.359827 0.102672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074193 0.000000 3 H 1.073896 1.808901 0.000000 4 C 2.141638 2.418507 2.572425 0.000000 5 H 2.572425 2.977534 2.551374 1.073896 0.000000 6 H 2.418507 2.192382 2.977534 1.074193 1.808901 7 C 2.803196 3.253562 3.408583 1.381383 2.128487 8 H 3.338922 4.019973 3.725804 2.107226 2.426983 9 C 1.381383 2.120143 2.128487 2.803196 3.408583 10 H 2.107226 3.048482 2.426983 3.338922 3.725804 11 C 2.411924 2.706396 3.376337 3.225522 4.106552 12 H 2.706396 2.558410 3.760429 3.466968 4.442343 13 H 3.376337 3.760429 4.248225 4.106552 4.955495 14 C 3.225522 3.466968 4.106552 2.411924 3.376337 15 H 4.106552 4.442343 4.955495 3.376337 4.248225 16 H 3.466968 3.369273 4.442343 2.706396 3.760429 6 7 8 9 10 6 H 0.000000 7 C 2.120143 0.000000 8 H 3.048482 1.076381 0.000000 9 C 3.253562 2.778102 3.140083 0.000000 10 H 4.019973 3.140083 3.132183 1.076381 0.000000 11 C 3.466968 2.803196 3.338922 1.381383 2.107226 12 H 3.369273 3.253562 4.019973 2.120143 3.048482 13 H 4.442343 3.408583 3.725804 2.128487 2.426983 14 C 2.706396 1.381383 2.107226 2.803196 3.338922 15 H 3.760429 2.128487 2.426983 3.408583 3.725804 16 H 2.558410 2.120143 3.048482 3.253562 4.019973 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.073896 1.808901 0.000000 14 C 2.141638 2.418507 2.572425 0.000000 15 H 2.572425 2.977534 2.551374 1.073896 0.000000 16 H 2.418507 2.192382 2.977534 1.074193 1.808901 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 1.205962 1.070819 0.178760 2 1 0 1.279205 1.096191 1.250152 3 1 0 2.124113 1.275687 -0.339198 4 6 0 1.205962 -1.070819 0.178760 5 1 0 2.124113 -1.275687 -0.339198 6 1 0 1.279205 -1.096191 1.250152 7 6 0 0.000000 -1.389051 -0.415043 8 1 0 0.000000 -1.566091 -1.476765 9 6 0 0.000000 1.389051 -0.415043 10 1 0 0.000000 1.566091 -1.476765 11 6 0 -1.205962 1.070819 0.178760 12 1 0 -1.279205 1.096191 1.250152 13 1 0 -2.124113 1.275687 -0.339198 14 6 0 -1.205962 -1.070819 0.178760 15 1 0 -2.124113 -1.275687 -0.339198 16 1 0 -1.279205 -1.096191 1.250152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359520 3.7569855 2.3806226 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 228.8294711705 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) = -231.602799833 A.U. after 8 cycles Convg = 0.4255D-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 -0.000041860 -0.000099576 -0.000327633 2 1 0.000051057 0.000055893 0.000035127 3 1 0.000032785 0.000048922 0.000043575 4 6 0.000181453 0.000247025 -0.000158317 5 1 -0.000038380 -0.000061532 -0.000010381 6 1 -0.000031497 -0.000072238 -0.000027466 7 6 -0.000270043 -0.000384417 0.000275012 8 1 0.000020837 0.000036381 0.000071633 9 6 0.000060380 0.000128430 0.000525539 10 1 -0.000045237 -0.000066173 0.000021535 11 6 -0.000054030 -0.000091448 -0.000328221 12 1 0.000029760 0.000070118 0.000034097 13 1 0.000029725 0.000050965 0.000043428 14 6 0.000169283 0.000255153 -0.000158905 15 1 -0.000041439 -0.000059488 -0.000010529 16 1 -0.000052794 -0.000058014 -0.000028495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525539 RMS 0.000153556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243498 RMS 0.000064769 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 0.01181 0.01425 0.02057 0.02131 Eigenvalues --- 0.04127 0.04138 0.05308 0.05536 0.05936 Eigenvalues --- 0.06295 0.06460 0.06639 0.06893 0.07302 Eigenvalues --- 0.07875 0.07956 0.08188 0.08284 0.08700 Eigenvalues --- 0.09831 0.10147 0.11061 0.14966 0.14988 Eigenvalues --- 0.15899 0.19245 0.22946 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36091 0.36367 0.37229 0.39357 0.41482 Eigenvalues --- 0.43152 0.452101000.000001000.000001000.00000 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 0.00987 0.01055 A5 A6 A7 A8 A9 1 -0.01141 0.00921 -0.01055 0.01420 -0.00921 A10 A11 A12 A13 A14 1 0.00123 0.01141 -0.00987 -0.00461 0.00000 A15 A16 A17 A18 A19 1 0.00461 0.00461 0.00000 -0.00461 -0.00987 A20 A21 A22 A23 A24 1 0.01141 0.00123 -0.01141 0.00987 -0.00123 A25 A26 A27 A28 A29 1 -0.00921 0.01420 -0.01055 0.00921 0.01055 A30 D1 D2 D3 D4 1 -0.01420 0.21564 0.21887 0.21116 0.21241 D5 D6 D7 D8 D9 1 0.21564 0.20793 0.20793 0.21116 0.20345 D10 D11 D12 D13 D14 1 -0.08792 -0.08885 -0.08186 -0.08279 -0.09606 D15 D16 D17 D18 D19 1 -0.09699 -0.09606 -0.09699 -0.08186 -0.08279 D20 D21 D22 D23 D24 1 -0.08792 -0.08885 -0.08279 -0.08885 -0.08186 D25 D26 D27 D28 D29 1 -0.08792 -0.08885 -0.08279 -0.08792 -0.08186 D30 D31 D32 D33 D34 1 -0.09699 -0.09606 -0.09699 -0.09606 0.20345 D35 D36 D37 D38 D39 1 0.20793 0.21116 0.21116 0.21564 0.21887 D40 D41 D42 1 0.20793 0.21241 0.21564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00599 2 R2 -0.00418 0.00000 -0.00016 0.01181 3 R3 0.57926 0.00000 0.00000 0.01425 4 R4 -0.06462 0.00308 0.00000 0.02057 5 R5 -0.00418 0.00000 -0.00010 0.02131 6 R6 -0.00347 0.00000 0.00000 0.04127 7 R7 -0.06462 -0.00308 0.00000 0.04138 8 R8 0.00000 0.00000 0.00000 0.05308 9 R9 0.06462 0.00308 0.00000 0.05536 10 R10 0.00000 0.00000 -0.00004 0.05936 11 R11 0.06462 -0.00308 0.00000 0.06295 12 R12 0.00347 0.00000 0.00000 0.06460 13 R13 0.00418 0.00000 0.00000 0.06639 14 R14 0.00418 0.00000 0.00000 0.06893 15 R15 0.00347 0.00000 -0.00003 0.07302 16 R16 -0.57926 0.00000 0.00000 0.07875 17 A1 0.01820 -0.00123 -0.00009 0.07956 18 A2 -0.00886 -0.01420 0.00000 0.08188 19 A3 0.02018 0.00987 0.00000 0.08284 20 A4 -0.04612 0.01055 0.00000 0.08700 21 A5 0.04583 -0.01141 0.00000 0.09831 22 A6 -0.10816 0.00921 0.00001 0.10147 23 A7 -0.04612 -0.01055 0.00029 0.11061 24 A8 -0.00886 0.01420 0.00000 0.14966 25 A9 -0.10816 -0.00921 0.00000 0.14988 26 A10 0.01820 0.00123 0.00000 0.15899 27 A11 0.04583 0.01141 0.00000 0.19245 28 A12 0.02018 -0.00987 0.00045 0.22946 29 A13 0.00994 -0.00461 0.00001 0.36026 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00994 0.00461 0.00000 0.36028 32 A16 0.00994 0.00461 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00994 -0.00461 0.00000 0.36059 35 A19 -0.02018 -0.00987 0.00000 0.36059 36 A20 -0.04583 0.01141 0.00000 0.36091 37 A21 -0.01820 0.00123 0.00000 0.36367 38 A22 -0.04583 -0.01141 -0.00015 0.37229 39 A23 -0.02018 0.00987 0.00000 0.39357 40 A24 -0.01820 -0.00123 0.00000 0.41482 41 A25 0.10816 -0.00921 0.00000 0.43152 42 A26 0.00886 0.01420 -0.00012 0.45210 43 A27 0.04612 -0.01055 0.000001000.00000 44 A28 0.10816 0.00921 0.000001000.00000 45 A29 0.04612 0.01055 0.000001000.00000 46 A30 0.00886 -0.01420 0.000001000.00000 47 D1 -0.01118 0.21564 0.000001000.00000 48 D2 0.00000 0.21887 0.000001000.00000 49 D3 0.00065 0.21116 0.000001000.00000 50 D4 0.00000 0.21241 0.000001000.00000 51 D5 0.01118 0.21564 0.000001000.00000 52 D6 0.01182 0.20793 0.000001000.00000 53 D7 -0.01182 0.20793 0.000001000.00000 54 D8 -0.00065 0.21116 0.000001000.00000 55 D9 0.00000 0.20345 0.000001000.00000 56 D10 0.01568 -0.08792 0.000001000.00000 57 D11 0.01367 -0.08885 0.000001000.00000 58 D12 -0.16438 -0.08186 0.000001000.00000 59 D13 -0.16639 -0.08279 0.000001000.00000 60 D14 -0.05272 -0.09606 0.000001000.00000 61 D15 -0.05473 -0.09699 0.000001000.00000 62 D16 0.05272 -0.09606 0.000001000.00000 63 D17 0.05473 -0.09699 0.000001000.00000 64 D18 0.16438 -0.08186 0.000001000.00000 65 D19 0.16639 -0.08279 0.000001000.00000 66 D20 -0.01568 -0.08792 0.000001000.00000 67 D21 -0.01367 -0.08885 0.000001000.00000 68 D22 0.16639 -0.08279 0.000001000.00000 69 D23 -0.01367 -0.08885 0.000001000.00000 70 D24 0.16438 -0.08186 0.000001000.00000 71 D25 -0.01568 -0.08792 0.000001000.00000 72 D26 0.01367 -0.08885 0.000001000.00000 73 D27 -0.16639 -0.08279 0.000001000.00000 74 D28 0.01568 -0.08792 0.000001000.00000 75 D29 -0.16438 -0.08186 0.000001000.00000 76 D30 0.05473 -0.09699 0.000001000.00000 77 D31 0.05272 -0.09606 0.000001000.00000 78 D32 -0.05473 -0.09699 0.000001000.00000 79 D33 -0.05272 -0.09606 0.000001000.00000 80 D34 0.00000 0.20345 0.000001000.00000 81 D35 -0.01182 0.20793 0.000001000.00000 82 D36 -0.00065 0.21116 0.000001000.00000 83 D37 0.00065 0.21116 0.000001000.00000 84 D38 -0.01118 0.21564 0.000001000.00000 85 D39 0.00000 0.21887 0.000001000.00000 86 D40 0.01182 0.20793 0.000001000.00000 87 D41 0.00000 0.21241 0.000001000.00000 88 D42 0.01118 0.21564 0.000001000.00000 RFO step: Lambda0=5.990269145D-03 Lambda=-4.51296040D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199331 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02993 0.00001 0.00000 0.00007 0.00007 2.03000 R2 2.02937 0.00001 0.00000 0.00012 0.00012 2.02949 R3 4.04711 0.00006 0.00000 -0.00343 -0.00390 4.04321 R4 2.61043 -0.00005 0.00000 0.00042 0.00088 2.61132 R5 2.02937 0.00001 0.00000 0.00012 0.00012 2.02949 R6 2.02993 0.00001 0.00000 0.00007 0.00007 2.03000 R7 2.61043 -0.00005 0.00000 0.00048 0.00088 2.61132 R8 2.03407 -0.00006 0.00000 -0.00005 -0.00005 2.03401 R9 2.61043 -0.00005 0.00000 0.00042 0.00088 2.61132 R10 2.03407 -0.00006 0.00000 -0.00005 -0.00005 2.03401 R11 2.61043 -0.00005 0.00000 0.00048 0.00088 2.61132 R12 2.02993 0.00001 0.00000 0.00007 0.00007 2.03000 R13 2.02937 0.00001 0.00000 0.00012 0.00012 2.02949 R14 2.02937 0.00001 0.00000 0.00012 0.00012 2.02949 R15 2.02993 0.00001 0.00000 0.00007 0.00007 2.03000 R16 4.04711 0.00006 0.00000 -0.00343 -0.00390 4.04321 A1 2.00232 -0.00001 0.00000 -0.00067 -0.00067 2.00166 A2 1.59442 0.00001 0.00000 0.00075 -0.00016 1.59426 A3 2.07467 -0.00002 0.00000 -0.00025 -0.00034 2.07434 A4 1.76274 0.00008 0.00000 0.00081 0.00148 1.76422 A5 2.08877 -0.00002 0.00000 -0.00043 -0.00033 2.08844 A6 1.80326 -0.00001 0.00000 0.00107 0.00122 1.80447 A7 1.76274 0.00008 0.00000 0.00103 0.00148 1.76422 A8 1.59442 0.00001 0.00000 0.00045 -0.00016 1.59426 A9 1.80326 -0.00001 0.00000 0.00126 0.00122 1.80447 A10 2.00232 -0.00001 0.00000 -0.00069 -0.00067 2.00166 A11 2.08877 -0.00002 0.00000 -0.00067 -0.00033 2.08844 A12 2.07467 -0.00002 0.00000 -0.00005 -0.00034 2.07434 A13 2.05093 -0.00013 0.00000 -0.00067 0.00001 2.05094 A14 2.12268 0.00024 0.00000 0.00111 -0.00025 2.12243 A15 2.05093 -0.00013 0.00000 -0.00077 0.00001 2.05094 A16 2.05093 -0.00013 0.00000 -0.00077 0.00001 2.05094 A17 2.12268 0.00024 0.00000 0.00111 -0.00025 2.12243 A18 2.05093 -0.00013 0.00000 -0.00067 0.00001 2.05094 A19 2.07467 -0.00002 0.00000 -0.00005 -0.00034 2.07434 A20 2.08877 -0.00002 0.00000 -0.00067 -0.00033 2.08844 A21 2.00232 -0.00001 0.00000 -0.00069 -0.00067 2.00166 A22 2.08877 -0.00002 0.00000 -0.00043 -0.00033 2.08844 A23 2.07467 -0.00002 0.00000 -0.00025 -0.00034 2.07434 A24 2.00232 -0.00001 0.00000 -0.00067 -0.00067 2.00166 A25 1.80326 -0.00001 0.00000 0.00126 0.00122 1.80447 A26 1.59442 0.00001 0.00000 0.00045 -0.00016 1.59426 A27 1.76274 0.00008 0.00000 0.00103 0.00148 1.76422 A28 1.80326 -0.00001 0.00000 0.00107 0.00122 1.80447 A29 1.76274 0.00008 0.00000 0.00081 0.00148 1.76422 A30 1.59442 0.00001 0.00000 0.00075 -0.00016 1.59426 D1 -2.01617 0.00000 0.00000 -0.00180 0.00055 -2.01562 D2 0.00000 0.00000 0.00000 -0.00228 0.00000 0.00000 D3 2.09659 -0.00001 0.00000 -0.00199 -0.00020 2.09640 D4 0.00000 0.00000 0.00000 -0.00222 0.00000 0.00000 D5 2.01617 0.00000 0.00000 -0.00270 -0.00055 2.01562 D6 -2.17042 -0.00001 0.00000 -0.00241 -0.00074 -2.17116 D7 2.17042 0.00001 0.00000 -0.00193 0.00074 2.17116 D8 -2.09659 0.00001 0.00000 -0.00241 0.00020 -2.09640 D9 0.00000 0.00000 0.00000 -0.00212 0.00000 0.00000 D10 2.91535 -0.00002 0.00000 -0.00231 -0.00212 2.91323 D11 -0.59652 -0.00011 0.00000 -0.00347 -0.00282 -0.59935 D12 0.30153 0.00007 0.00000 0.00069 0.00084 0.30238 D13 3.07284 -0.00002 0.00000 -0.00047 0.00014 3.07298 D14 -1.63813 -0.00002 0.00000 -0.00086 -0.00169 -1.63982 D15 1.13318 -0.00011 0.00000 -0.00203 -0.00240 1.13078 D16 1.63813 0.00002 0.00000 0.00287 0.00169 1.63982 D17 -1.13318 0.00011 0.00000 0.00405 0.00240 -1.13078 D18 -0.30153 -0.00007 0.00000 0.00102 -0.00084 -0.30238 D19 -3.07284 0.00002 0.00000 0.00220 -0.00014 -3.07298 D20 -2.91535 0.00002 0.00000 0.00414 0.00212 -2.91323 D21 0.59652 0.00011 0.00000 0.00532 0.00282 0.59935 D22 3.07284 -0.00002 0.00000 -0.00047 0.00014 3.07298 D23 -0.59652 -0.00011 0.00000 -0.00347 -0.00282 -0.59935 D24 0.30153 0.00007 0.00000 0.00069 0.00084 0.30238 D25 2.91535 -0.00002 0.00000 -0.00231 -0.00212 2.91323 D26 0.59652 0.00011 0.00000 0.00532 0.00282 0.59935 D27 -3.07284 0.00002 0.00000 0.00220 -0.00014 -3.07298 D28 -2.91535 0.00002 0.00000 0.00414 0.00212 -2.91323 D29 -0.30153 -0.00007 0.00000 0.00102 -0.00084 -0.30238 D30 1.13318 -0.00011 0.00000 -0.00203 -0.00240 1.13078 D31 -1.63813 -0.00002 0.00000 -0.00086 -0.00169 -1.63982 D32 -1.13318 0.00011 0.00000 0.00405 0.00240 -1.13078 D33 1.63813 0.00002 0.00000 0.00287 0.00169 1.63982 D34 0.00000 0.00000 0.00000 -0.00212 0.00000 0.00000 D35 -2.17042 -0.00001 0.00000 -0.00241 -0.00074 -2.17116 D36 2.09659 -0.00001 0.00000 -0.00199 -0.00020 2.09640 D37 -2.09659 0.00001 0.00000 -0.00241 0.00020 -2.09640 D38 2.01617 0.00000 0.00000 -0.00270 -0.00055 2.01562 D39 0.00000 0.00000 0.00000 -0.00228 0.00000 0.00000 D40 2.17042 0.00001 0.00000 -0.00193 0.00074 2.17116 D41 0.00000 0.00000 0.00000 -0.00222 0.00000 0.00000 D42 -2.01617 0.00000 0.00000 -0.00180 0.00055 -2.01562 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005119 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-6.434281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152622 0.261498 0.035845 2 1 0 -0.032993 -0.076322 1.038537 3 1 0 1.144171 0.065469 -0.327190 4 6 0 -0.919331 -1.402268 -0.776910 5 1 0 -0.134639 -1.919357 -1.296783 6 1 0 -1.130198 -1.779281 0.206637 7 6 0 -1.938351 -0.806314 -1.495201 8 1 0 -1.771237 -0.632002 -2.544118 9 6 0 -0.545776 1.355086 -0.439352 10 1 0 -0.199123 1.808057 -1.352143 11 6 0 -1.851995 1.600384 -0.061033 12 1 0 -2.159774 1.344157 0.935756 13 1 0 -2.386146 2.423372 -0.497799 14 6 0 -2.923949 -0.063382 -0.873787 15 1 0 -3.664956 0.438545 -1.467393 16 1 0 -3.256979 -0.358802 0.103856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074229 0.000000 3 H 1.073960 1.808599 0.000000 4 C 2.139573 2.416522 2.571875 0.000000 5 H 2.571875 2.976715 2.552450 1.073960 0.000000 6 H 2.416522 2.189975 2.976715 1.074229 1.808599 7 C 2.802943 3.253169 3.409721 1.381849 2.128758 8 H 3.340027 4.020658 3.728383 2.107624 2.427258 9 C 1.381849 2.120385 2.128758 2.802943 3.409721 10 H 2.107624 3.048579 2.427258 3.340027 3.728383 11 C 2.412570 2.707243 3.376954 3.224634 4.106698 12 H 2.707243 2.559594 3.761134 3.466234 4.442514 13 H 3.376954 3.761134 4.248758 4.106698 4.956506 14 C 3.224634 3.466234 4.106698 2.412570 3.376954 15 H 4.106698 4.442514 4.956506 3.376954 4.248758 16 H 3.466234 3.368607 4.442514 2.707243 3.761134 6 7 8 9 10 6 H 0.000000 7 C 2.120385 0.000000 8 H 3.048579 1.076354 0.000000 9 C 3.253169 2.779520 3.143296 0.000000 10 H 4.020658 3.143296 3.137870 1.076354 0.000000 11 C 3.466234 2.802943 3.340027 1.381849 2.107624 12 H 3.368607 3.253169 4.020658 2.120385 3.048579 13 H 4.442514 3.409721 3.728383 2.128758 2.427258 14 C 2.707243 1.381849 2.107624 2.802943 3.340027 15 H 3.761134 2.128758 2.427258 3.409721 3.728383 16 H 2.559594 2.120385 3.048579 3.253169 4.020658 11 12 13 14 15 11 C 0.000000 12 H 1.074229 0.000000 13 H 1.073960 1.808599 0.000000 14 C 2.139573 2.416522 2.571875 0.000000 15 H 2.571875 2.976715 2.552450 1.073960 0.000000 16 H 2.416522 2.189975 2.976715 1.074229 1.808599 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 1.206285 1.069786 0.178553 2 1 0 1.279797 1.094987 1.249967 3 1 0 2.124379 1.276225 -0.339015 4 6 0 1.206285 -1.069786 0.178553 5 1 0 2.124379 -1.276225 -0.339015 6 1 0 1.279797 -1.094987 1.249967 7 6 0 0.000000 -1.389760 -0.414743 8 1 0 0.000000 -1.568935 -1.476079 9 6 0 0.000000 1.389760 -0.414743 10 1 0 0.000000 1.568935 -1.476079 11 6 0 -1.206285 1.069786 0.178553 12 1 0 -1.279797 1.094987 1.249967 13 1 0 -2.124379 1.276225 -0.339015 14 6 0 -1.206285 -1.069786 0.178553 15 1 0 -2.124379 -1.276225 -0.339015 16 1 0 -1.279797 -1.094987 1.249967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346477 3.7587161 2.3805993 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 228.8217595479 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) = -231.602800453 A.U. after 8 cycles Convg = 0.5281D-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 -0.000122915 0.000262742 -0.000291658 2 1 0.000027631 0.000078967 0.000016070 3 1 -0.000016317 0.000030523 -0.000004622 4 6 -0.000154919 0.000213070 -0.000315922 5 1 -0.000030149 0.000009054 -0.000015110 6 1 -0.000053887 -0.000047557 -0.000045737 7 6 -0.000204208 -0.000264334 0.000572345 8 1 0.000048903 0.000078100 0.000067446 9 6 -0.000113580 -0.000123670 0.000641060 10 1 -0.000062174 -0.000094303 -0.000016773 11 6 0.000308581 -0.000025456 -0.000270805 12 1 0.000061232 0.000056525 0.000017694 13 1 0.000034671 -0.000003532 -0.000002158 14 6 0.000276578 -0.000075127 -0.000295069 15 1 0.000020839 -0.000025001 -0.000012646 16 1 -0.000020287 -0.000069999 -0.000044114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641060 RMS 0.000183434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000420278 RMS 0.000104669 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 0.01423 0.01632 0.01794 0.02057 Eigenvalues --- 0.04128 0.04132 0.04775 0.05307 0.05537 Eigenvalues --- 0.06294 0.06464 0.06645 0.06893 0.07298 Eigenvalues --- 0.07870 0.08190 0.08252 0.08288 0.08705 Eigenvalues --- 0.09503 0.09844 0.10556 0.14962 0.14984 Eigenvalues --- 0.15918 0.19255 0.22808 0.36028 0.36028 Eigenvalues --- 0.36028 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36093 0.36367 0.37092 0.39357 0.41483 Eigenvalues --- 0.43148 0.457311000.000001000.000001000.00000 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 -0.01419 0.00986 0.01053 A5 A6 A7 A8 A9 1 -0.01139 0.00918 -0.01053 0.01419 -0.00918 A10 A11 A12 A13 A14 1 0.00123 0.01139 -0.00986 -0.00462 0.00000 A15 A16 A17 A18 A19 1 0.00462 0.00462 0.00000 -0.00462 -0.00986 A20 A21 A22 A23 A24 1 0.01139 0.00123 -0.01139 0.00986 -0.00123 A25 A26 A27 A28 A29 1 -0.00918 0.01419 -0.01053 0.00918 0.01053 A30 D1 D2 D3 D4 1 -0.01419 0.21560 0.21884 0.21116 0.21235 D5 D6 D7 D8 D9 1 0.21560 0.20791 0.20791 0.21116 0.20348 D10 D11 D12 D13 D14 1 -0.08794 -0.08887 -0.08193 -0.08287 -0.09607 D15 D16 D17 D18 D19 1 -0.09701 -0.09607 -0.09701 -0.08193 -0.08287 D20 D21 D22 D23 D24 1 -0.08794 -0.08887 -0.08287 -0.08887 -0.08193 D25 D26 D27 D28 D29 1 -0.08794 -0.08887 -0.08287 -0.08794 -0.08193 D30 D31 D32 D33 D34 1 -0.09701 -0.09607 -0.09701 -0.09607 0.20348 D35 D36 D37 D38 D39 1 0.20791 0.21116 0.21116 0.21560 0.21884 D40 D41 D42 1 0.20791 0.21235 0.21560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00599 2 R2 -0.00418 0.00000 0.00000 0.01423 3 R3 0.57933 0.00000 0.00002 0.01632 4 R4 -0.06460 0.00308 0.00005 0.01794 5 R5 -0.00418 0.00000 0.00000 0.02057 6 R6 -0.00347 0.00000 0.00000 0.04128 7 R7 -0.06460 -0.00308 0.00000 0.04132 8 R8 0.00000 0.00000 -0.00004 0.04775 9 R9 0.06460 0.00308 0.00000 0.05307 10 R10 0.00000 0.00000 0.00000 0.05537 11 R11 0.06460 -0.00308 0.00000 0.06294 12 R12 0.00347 0.00000 0.00000 0.06464 13 R13 0.00418 0.00000 0.00000 0.06645 14 R14 0.00418 0.00000 0.00000 0.06893 15 R15 0.00347 0.00000 0.00006 0.07298 16 R16 -0.57933 0.00000 0.00000 0.07870 17 A1 0.01831 -0.00123 0.00000 0.08190 18 A2 -0.00887 -0.01419 0.00003 0.08252 19 A3 0.02030 0.00986 0.00000 0.08288 20 A4 -0.04617 0.01053 0.00000 0.08705 21 A5 0.04609 -0.01139 -0.00010 0.09503 22 A6 -0.10814 0.00918 0.00000 0.09844 23 A7 -0.04617 -0.01053 0.00021 0.10556 24 A8 -0.00887 0.01419 0.00000 0.14962 25 A9 -0.10814 -0.00918 0.00000 0.14984 26 A10 0.01831 0.00123 0.00000 0.15918 27 A11 0.04609 0.01139 0.00000 0.19255 28 A12 0.02030 -0.00986 0.00045 0.22808 29 A13 0.00991 -0.00462 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00991 0.00462 0.00000 0.36028 32 A16 0.00991 0.00462 -0.00004 0.36029 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00991 -0.00462 0.00000 0.36059 35 A19 -0.02030 -0.00986 0.00000 0.36059 36 A20 -0.04609 0.01139 -0.00001 0.36093 37 A21 -0.01831 0.00123 0.00000 0.36367 38 A22 -0.04609 -0.01139 -0.00011 0.37092 39 A23 -0.02030 0.00986 0.00000 0.39357 40 A24 -0.01831 -0.00123 0.00000 0.41483 41 A25 0.10814 -0.00918 0.00000 0.43148 42 A26 0.00887 0.01419 -0.00083 0.45731 43 A27 0.04617 -0.01053 0.000001000.00000 44 A28 0.10814 0.00918 0.000001000.00000 45 A29 0.04617 0.01053 0.000001000.00000 46 A30 0.00887 -0.01419 0.000001000.00000 47 D1 -0.01125 0.21560 0.000001000.00000 48 D2 0.00000 0.21884 0.000001000.00000 49 D3 0.00071 0.21116 0.000001000.00000 50 D4 0.00000 0.21235 0.000001000.00000 51 D5 0.01125 0.21560 0.000001000.00000 52 D6 0.01196 0.20791 0.000001000.00000 53 D7 -0.01196 0.20791 0.000001000.00000 54 D8 -0.00071 0.21116 0.000001000.00000 55 D9 0.00000 0.20348 0.000001000.00000 56 D10 0.01566 -0.08794 0.000001000.00000 57 D11 0.01365 -0.08887 0.000001000.00000 58 D12 -0.16430 -0.08193 0.000001000.00000 59 D13 -0.16630 -0.08287 0.000001000.00000 60 D14 -0.05266 -0.09607 0.000001000.00000 61 D15 -0.05467 -0.09701 0.000001000.00000 62 D16 0.05266 -0.09607 0.000001000.00000 63 D17 0.05467 -0.09701 0.000001000.00000 64 D18 0.16430 -0.08193 0.000001000.00000 65 D19 0.16630 -0.08287 0.000001000.00000 66 D20 -0.01566 -0.08794 0.000001000.00000 67 D21 -0.01365 -0.08887 0.000001000.00000 68 D22 0.16630 -0.08287 0.000001000.00000 69 D23 -0.01365 -0.08887 0.000001000.00000 70 D24 0.16430 -0.08193 0.000001000.00000 71 D25 -0.01566 -0.08794 0.000001000.00000 72 D26 0.01365 -0.08887 0.000001000.00000 73 D27 -0.16630 -0.08287 0.000001000.00000 74 D28 0.01566 -0.08794 0.000001000.00000 75 D29 -0.16430 -0.08193 0.000001000.00000 76 D30 0.05467 -0.09701 0.000001000.00000 77 D31 0.05266 -0.09607 0.000001000.00000 78 D32 -0.05467 -0.09701 0.000001000.00000 79 D33 -0.05266 -0.09607 0.000001000.00000 80 D34 0.00000 0.20348 0.000001000.00000 81 D35 -0.01196 0.20791 0.000001000.00000 82 D36 -0.00071 0.21116 0.000001000.00000 83 D37 0.00071 0.21116 0.000001000.00000 84 D38 -0.01125 0.21560 0.000001000.00000 85 D39 0.00000 0.21884 0.000001000.00000 86 D40 0.01196 0.20791 0.000001000.00000 87 D41 0.00000 0.21235 0.000001000.00000 88 D42 0.01125 0.21560 0.000001000.00000 RFO step: Lambda0=5.991230848D-03 Lambda=-3.22193862D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073657 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 -0.00001 0.00000 -0.00003 -0.00003 2.02997 R2 2.02949 -0.00002 0.00000 -0.00004 -0.00004 2.02945 R3 4.04321 0.00012 0.00000 0.00065 0.00055 4.04376 R4 2.61132 -0.00042 0.00000 -0.00087 -0.00077 2.61054 R5 2.02949 -0.00002 0.00000 -0.00004 -0.00004 2.02945 R6 2.03000 -0.00001 0.00000 -0.00003 -0.00003 2.02997 R7 2.61132 -0.00042 0.00000 -0.00086 -0.00077 2.61054 R8 2.03401 -0.00005 0.00000 -0.00003 -0.00003 2.03399 R9 2.61132 -0.00042 0.00000 -0.00087 -0.00077 2.61054 R10 2.03401 -0.00005 0.00000 -0.00003 -0.00003 2.03399 R11 2.61132 -0.00042 0.00000 -0.00086 -0.00077 2.61054 R12 2.03000 -0.00001 0.00000 -0.00003 -0.00003 2.02997 R13 2.02949 -0.00002 0.00000 -0.00004 -0.00004 2.02945 R14 2.02949 -0.00002 0.00000 -0.00004 -0.00004 2.02945 R15 2.03000 -0.00001 0.00000 -0.00003 -0.00003 2.02997 R16 4.04321 0.00012 0.00000 0.00065 0.00055 4.04376 A1 2.00166 0.00001 0.00000 0.00004 0.00004 2.00170 A2 1.59426 0.00006 0.00000 0.00068 0.00049 1.59475 A3 2.07434 -0.00002 0.00000 -0.00021 -0.00023 2.07411 A4 1.76422 0.00003 0.00000 0.00028 0.00042 1.76465 A5 2.08844 -0.00001 0.00000 -0.00023 -0.00021 2.08823 A6 1.80447 -0.00004 0.00000 -0.00014 -0.00011 1.80436 A7 1.76422 0.00003 0.00000 0.00033 0.00042 1.76465 A8 1.59426 0.00006 0.00000 0.00062 0.00049 1.59475 A9 1.80447 -0.00004 0.00000 -0.00010 -0.00011 1.80436 A10 2.00166 0.00001 0.00000 0.00004 0.00004 2.00170 A11 2.08844 -0.00001 0.00000 -0.00028 -0.00021 2.08823 A12 2.07434 -0.00002 0.00000 -0.00017 -0.00023 2.07411 A13 2.05094 -0.00011 0.00000 -0.00060 -0.00046 2.05048 A14 2.12243 0.00021 0.00000 0.00085 0.00056 2.12299 A15 2.05094 -0.00011 0.00000 -0.00062 -0.00046 2.05048 A16 2.05094 -0.00011 0.00000 -0.00062 -0.00046 2.05048 A17 2.12243 0.00021 0.00000 0.00085 0.00056 2.12299 A18 2.05094 -0.00011 0.00000 -0.00060 -0.00046 2.05048 A19 2.07434 -0.00002 0.00000 -0.00017 -0.00023 2.07411 A20 2.08844 -0.00001 0.00000 -0.00028 -0.00021 2.08823 A21 2.00166 0.00001 0.00000 0.00004 0.00004 2.00170 A22 2.08844 -0.00001 0.00000 -0.00023 -0.00021 2.08823 A23 2.07434 -0.00002 0.00000 -0.00021 -0.00023 2.07411 A24 2.00166 0.00001 0.00000 0.00004 0.00004 2.00170 A25 1.80447 -0.00004 0.00000 -0.00010 -0.00011 1.80436 A26 1.59426 0.00006 0.00000 0.00062 0.00049 1.59475 A27 1.76422 0.00003 0.00000 0.00033 0.00042 1.76465 A28 1.80447 -0.00004 0.00000 -0.00014 -0.00011 1.80436 A29 1.76422 0.00003 0.00000 0.00028 0.00042 1.76465 A30 1.59426 0.00006 0.00000 0.00068 0.00049 1.59475 D1 -2.01562 -0.00002 0.00000 -0.00070 -0.00021 -2.01583 D2 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00000 D3 2.09640 -0.00001 0.00000 -0.00049 -0.00011 2.09628 D4 0.00000 0.00000 0.00000 -0.00047 0.00000 0.00000 D5 2.01562 0.00002 0.00000 -0.00025 0.00021 2.01583 D6 -2.17116 0.00001 0.00000 -0.00026 0.00009 -2.17107 D7 2.17116 -0.00001 0.00000 -0.00066 -0.00009 2.17107 D8 -2.09640 0.00001 0.00000 -0.00044 0.00011 -2.09628 D9 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 D10 2.91323 0.00000 0.00000 0.00061 0.00065 2.91389 D11 -0.59935 -0.00009 0.00000 -0.00066 -0.00052 -0.59987 D12 0.30238 0.00004 0.00000 0.00142 0.00145 0.30382 D13 3.07298 -0.00004 0.00000 0.00014 0.00027 3.07325 D14 -1.63982 0.00004 0.00000 0.00127 0.00110 -1.63872 D15 1.13078 -0.00004 0.00000 0.00000 -0.00008 1.13070 D16 1.63982 -0.00004 0.00000 -0.00085 -0.00110 1.63872 D17 -1.13078 0.00004 0.00000 0.00043 0.00008 -1.13070 D18 -0.30238 -0.00004 0.00000 -0.00105 -0.00145 -0.30382 D19 -3.07298 0.00004 0.00000 0.00022 -0.00027 -3.07325 D20 -2.91323 0.00000 0.00000 -0.00023 -0.00065 -2.91389 D21 0.59935 0.00009 0.00000 0.00105 0.00052 0.59987 D22 3.07298 -0.00004 0.00000 0.00014 0.00027 3.07325 D23 -0.59935 -0.00009 0.00000 -0.00066 -0.00052 -0.59987 D24 0.30238 0.00004 0.00000 0.00142 0.00145 0.30382 D25 2.91323 0.00000 0.00000 0.00061 0.00065 2.91389 D26 0.59935 0.00009 0.00000 0.00105 0.00052 0.59987 D27 -3.07298 0.00004 0.00000 0.00022 -0.00027 -3.07325 D28 -2.91323 0.00000 0.00000 -0.00023 -0.00065 -2.91389 D29 -0.30238 -0.00004 0.00000 -0.00105 -0.00145 -0.30382 D30 1.13078 -0.00004 0.00000 0.00000 -0.00008 1.13070 D31 -1.63982 0.00004 0.00000 0.00127 0.00110 -1.63872 D32 -1.13078 0.00004 0.00000 0.00043 0.00008 -1.13070 D33 1.63982 -0.00004 0.00000 -0.00085 -0.00110 1.63872 D34 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 D35 -2.17116 0.00001 0.00000 -0.00026 0.00009 -2.17107 D36 2.09640 -0.00001 0.00000 -0.00049 -0.00011 2.09628 D37 -2.09640 0.00001 0.00000 -0.00044 0.00011 -2.09628 D38 2.01562 0.00002 0.00000 -0.00025 0.00021 2.01583 D39 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00000 D40 2.17116 -0.00001 0.00000 -0.00066 -0.00009 2.17107 D41 0.00000 0.00000 0.00000 -0.00047 0.00000 0.00000 D42 -2.01562 -0.00002 0.00000 -0.00070 -0.00021 -2.01583 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.002125 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-1.531560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152505 0.261643 0.036085 2 1 0 -0.032702 -0.075844 1.038947 3 1 0 1.144109 0.066196 -0.327047 4 6 0 -0.919594 -1.402350 -0.776780 5 1 0 -0.135290 -1.919545 -1.297087 6 1 0 -1.130582 -1.779850 0.206536 7 6 0 -1.938469 -0.806442 -1.494530 8 1 0 -1.770732 -0.631178 -2.543172 9 6 0 -0.545991 1.354808 -0.438753 10 1 0 -0.199874 1.806932 -1.352149 11 6 0 -1.851833 1.600343 -0.060778 12 1 0 -2.159471 1.344627 0.936167 13 1 0 -2.385462 2.423599 -0.497621 14 6 0 -2.923933 -0.063650 -0.873644 15 1 0 -3.664861 0.437859 -1.467661 16 1 0 -3.257350 -0.359379 0.103755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074212 0.000000 3 H 1.073938 1.808591 0.000000 4 C 2.139865 2.417242 2.572500 0.000000 5 H 2.572500 2.977719 2.553626 1.073938 0.000000 6 H 2.417242 2.191320 2.977719 1.074212 1.808591 7 C 2.802813 3.253340 3.409809 1.381440 2.128247 8 H 3.338943 4.020040 3.727444 2.106961 2.426374 9 C 1.381440 2.119865 2.128247 2.802813 3.409809 10 H 2.106961 3.047972 2.426374 3.338943 3.727444 11 C 2.412234 2.707071 3.376414 3.224576 4.106652 12 H 2.707071 2.559580 3.760816 3.466607 4.442921 13 H 3.376414 3.760816 4.247860 4.106652 4.956342 14 C 3.224576 3.466607 4.106652 2.412234 3.376414 15 H 4.106652 4.442921 4.956342 3.376414 4.247860 16 H 3.466607 3.369470 4.442921 2.707071 3.760816 6 7 8 9 10 6 H 0.000000 7 C 2.119865 0.000000 8 H 3.047972 1.076339 0.000000 9 C 3.253340 2.779327 3.142087 0.000000 10 H 4.020040 3.142087 3.135364 1.076339 0.000000 11 C 3.466607 2.802813 3.338943 1.381440 2.106961 12 H 3.369470 3.253340 4.020040 2.119865 3.047972 13 H 4.442921 3.409809 3.727444 2.128247 2.426374 14 C 2.707071 1.381440 2.106961 2.802813 3.338943 15 H 3.760816 2.128247 2.426374 3.409809 3.727444 16 H 2.559580 2.119865 3.047972 3.253340 4.020040 11 12 13 14 15 11 C 0.000000 12 H 1.074212 0.000000 13 H 1.073938 1.808591 0.000000 14 C 2.139865 2.417242 2.572500 0.000000 15 H 2.572500 2.977719 2.553626 1.073938 0.000000 16 H 2.417242 2.191320 2.977719 1.074212 1.808591 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 1.206117 1.069932 0.178442 2 1 0 1.279790 1.095660 1.249816 3 1 0 2.123930 1.276813 -0.339401 4 6 0 1.206117 -1.069932 0.178442 5 1 0 2.123930 -1.276813 -0.339401 6 1 0 1.279790 -1.095660 1.249816 7 6 0 0.000000 -1.389663 -0.414374 8 1 0 0.000000 -1.567682 -1.475889 9 6 0 0.000000 1.389663 -0.414374 10 1 0 0.000000 1.567682 -1.475889 11 6 0 -1.206117 1.069932 0.178442 12 1 0 -1.279790 1.095660 1.249816 13 1 0 -2.123930 1.276813 -0.339401 14 6 0 -1.206117 -1.069932 0.178442 15 1 0 -2.123930 -1.276813 -0.339401 16 1 0 -1.279790 -1.095660 1.249816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361953 3.7586649 2.3807628 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 228.8446671487 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) = -231.602801977 A.U. after 8 cycles Convg = 0.2116D-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 0.000061552 0.000022927 -0.000079340 2 1 0.000024454 0.000006653 0.000026833 3 1 -0.000012926 -0.000028800 -0.000019832 4 6 0.000042986 -0.000005889 -0.000093417 5 1 0.000023553 0.000027818 0.000007826 6 1 -0.000003221 -0.000036300 0.000005851 7 6 -0.000091722 -0.000128479 0.000122321 8 1 0.000016295 0.000024997 0.000008290 9 6 0.000007874 0.000026104 0.000197835 10 1 -0.000014519 -0.000022828 -0.000015072 11 6 0.000002999 0.000062035 -0.000082170 12 1 -0.000004967 0.000026303 0.000025412 13 1 -0.000020315 -0.000023865 -0.000020189 14 6 -0.000015567 0.000033219 -0.000096247 15 1 0.000016164 0.000032753 0.000007469 16 1 -0.000032641 -0.000016650 0.000004429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197835 RMS 0.000053058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139274 RMS 0.000032519 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 0.00767 0.01423 0.01689 0.02058 Eigenvalues --- 0.04128 0.04133 0.05154 0.05309 0.05538 Eigenvalues --- 0.06294 0.06466 0.06646 0.06896 0.07185 Eigenvalues --- 0.07870 0.08187 0.08286 0.08379 0.08704 Eigenvalues --- 0.09304 0.09844 0.10011 0.14958 0.14980 Eigenvalues --- 0.15915 0.19257 0.22048 0.36028 0.36028 Eigenvalues --- 0.36028 0.36059 0.36059 0.36059 0.36060 Eigenvalues --- 0.36097 0.36367 0.37088 0.39357 0.41485 Eigenvalues --- 0.43149 0.483071000.000001000.000001000.00000 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 -0.01419 0.00985 0.01053 A5 A6 A7 A8 A9 1 -0.01138 0.00917 -0.01053 0.01418 -0.00917 A10 A11 A12 A13 A14 1 0.00123 0.01138 -0.00985 -0.00463 0.00000 A15 A16 A17 A18 A19 1 0.00464 0.00464 0.00000 -0.00463 -0.00985 A20 A21 A22 A23 A24 1 0.01138 0.00123 -0.01138 0.00985 -0.00123 A25 A26 A27 A28 A29 1 -0.00917 0.01418 -0.01053 0.00917 0.01053 A30 D1 D2 D3 D4 1 -0.01419 0.21560 0.21885 0.21117 0.21235 D5 D6 D7 D8 D9 1 0.21560 0.20792 0.20792 0.21117 0.20349 D10 D11 D12 D13 D14 1 -0.08792 -0.08886 -0.08192 -0.08286 -0.09606 D15 D16 D17 D18 D19 1 -0.09700 -0.09606 -0.09700 -0.08192 -0.08286 D20 D21 D22 D23 D24 1 -0.08792 -0.08886 -0.08286 -0.08886 -0.08192 D25 D26 D27 D28 D29 1 -0.08792 -0.08886 -0.08286 -0.08792 -0.08192 D30 D31 D32 D33 D34 1 -0.09700 -0.09606 -0.09700 -0.09606 0.20349 D35 D36 D37 D38 D39 1 0.20792 0.21117 0.21117 0.21560 0.21885 D40 D41 D42 1 0.20792 0.21235 0.21560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00599 2 R2 -0.00418 0.00000 0.00006 0.00767 3 R3 0.57933 0.00000 0.00000 0.01423 4 R4 -0.06460 0.00308 -0.00001 0.01689 5 R5 -0.00418 0.00000 0.00000 0.02058 6 R6 -0.00347 0.00000 0.00000 0.04128 7 R7 -0.06460 -0.00308 0.00000 0.04133 8 R8 0.00000 0.00000 -0.00009 0.05154 9 R9 0.06460 0.00308 0.00000 0.05309 10 R10 0.00000 0.00000 0.00000 0.05538 11 R11 0.06460 -0.00308 0.00000 0.06294 12 R12 0.00347 0.00000 0.00000 0.06466 13 R13 0.00418 0.00000 0.00000 0.06646 14 R14 0.00418 0.00000 0.00000 0.06896 15 R15 0.00347 0.00000 0.00004 0.07185 16 R16 -0.57933 0.00000 0.00000 0.07870 17 A1 0.01836 -0.00123 0.00000 0.08187 18 A2 -0.00886 -0.01419 0.00000 0.08286 19 A3 0.02035 0.00985 -0.00009 0.08379 20 A4 -0.04619 0.01053 0.00000 0.08704 21 A5 0.04614 -0.01138 0.00002 0.09304 22 A6 -0.10817 0.00917 0.00000 0.09844 23 A7 -0.04619 -0.01053 0.00010 0.10011 24 A8 -0.00886 0.01418 0.00000 0.14958 25 A9 -0.10817 -0.00917 0.00000 0.14980 26 A10 0.01836 0.00123 0.00000 0.15915 27 A11 0.04614 0.01138 0.00000 0.19257 28 A12 0.02035 -0.00985 0.00024 0.22048 29 A13 0.00989 -0.00463 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00989 0.00464 0.00000 0.36028 32 A16 0.00989 0.00464 0.00000 0.36059 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00989 -0.00463 0.00000 0.36059 35 A19 -0.02035 -0.00985 0.00003 0.36060 36 A20 -0.04614 0.01138 -0.00001 0.36097 37 A21 -0.01836 0.00123 0.00000 0.36367 38 A22 -0.04614 -0.01138 -0.00002 0.37088 39 A23 -0.02035 0.00985 0.00000 0.39357 40 A24 -0.01836 -0.00123 0.00000 0.41485 41 A25 0.10817 -0.00917 0.00000 0.43149 42 A26 0.00886 0.01418 0.00006 0.48307 43 A27 0.04619 -0.01053 0.000001000.00000 44 A28 0.10817 0.00917 0.000001000.00000 45 A29 0.04619 0.01053 0.000001000.00000 46 A30 0.00886 -0.01419 0.000001000.00000 47 D1 -0.01126 0.21560 0.000001000.00000 48 D2 0.00000 0.21885 0.000001000.00000 49 D3 0.00071 0.21117 0.000001000.00000 50 D4 0.00000 0.21235 0.000001000.00000 51 D5 0.01126 0.21560 0.000001000.00000 52 D6 0.01197 0.20792 0.000001000.00000 53 D7 -0.01197 0.20792 0.000001000.00000 54 D8 -0.00071 0.21117 0.000001000.00000 55 D9 0.00000 0.20349 0.000001000.00000 56 D10 0.01566 -0.08792 0.000001000.00000 57 D11 0.01365 -0.08886 0.000001000.00000 58 D12 -0.16427 -0.08192 0.000001000.00000 59 D13 -0.16628 -0.08286 0.000001000.00000 60 D14 -0.05264 -0.09606 0.000001000.00000 61 D15 -0.05465 -0.09700 0.000001000.00000 62 D16 0.05264 -0.09606 0.000001000.00000 63 D17 0.05465 -0.09700 0.000001000.00000 64 D18 0.16427 -0.08192 0.000001000.00000 65 D19 0.16628 -0.08286 0.000001000.00000 66 D20 -0.01566 -0.08792 0.000001000.00000 67 D21 -0.01365 -0.08886 0.000001000.00000 68 D22 0.16628 -0.08286 0.000001000.00000 69 D23 -0.01365 -0.08886 0.000001000.00000 70 D24 0.16427 -0.08192 0.000001000.00000 71 D25 -0.01566 -0.08792 0.000001000.00000 72 D26 0.01365 -0.08886 0.000001000.00000 73 D27 -0.16628 -0.08286 0.000001000.00000 74 D28 0.01566 -0.08792 0.000001000.00000 75 D29 -0.16427 -0.08192 0.000001000.00000 76 D30 0.05465 -0.09700 0.000001000.00000 77 D31 0.05264 -0.09606 0.000001000.00000 78 D32 -0.05465 -0.09700 0.000001000.00000 79 D33 -0.05264 -0.09606 0.000001000.00000 80 D34 0.00000 0.20349 0.000001000.00000 81 D35 -0.01197 0.20792 0.000001000.00000 82 D36 -0.00071 0.21117 0.000001000.00000 83 D37 0.00071 0.21117 0.000001000.00000 84 D38 -0.01126 0.21560 0.000001000.00000 85 D39 0.00000 0.21885 0.000001000.00000 86 D40 0.01197 0.20792 0.000001000.00000 87 D41 0.00000 0.21235 0.000001000.00000 88 D42 0.01126 0.21560 0.000001000.00000 RFO step: Lambda0=5.990080889D-03 Lambda=-1.18236028D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350808 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00002 0.00000 0.00014 0.00014 2.03011 R2 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R3 4.04376 0.00004 0.00000 -0.00050 0.00067 4.04442 R4 2.61054 0.00002 0.00000 0.00050 -0.00066 2.60989 R5 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R6 2.02997 0.00002 0.00000 0.00014 0.00014 2.03011 R7 2.61054 0.00002 0.00000 0.00034 -0.00066 2.60989 R8 2.03399 0.00000 0.00000 0.00011 0.00011 2.03409 R9 2.61054 0.00002 0.00000 0.00050 -0.00066 2.60989 R10 2.03399 0.00000 0.00000 0.00011 0.00011 2.03409 R11 2.61054 0.00002 0.00000 0.00034 -0.00066 2.60989 R12 2.02997 0.00002 0.00000 0.00014 0.00014 2.03011 R13 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R14 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R15 2.02997 0.00002 0.00000 0.00014 0.00014 2.03011 R16 4.04376 0.00004 0.00000 -0.00050 0.00067 4.04442 A1 2.00170 -0.00001 0.00000 -0.00024 -0.00024 2.00145 A2 1.59475 0.00002 0.00000 0.00054 0.00280 1.59755 A3 2.07411 0.00001 0.00000 0.00041 0.00061 2.07472 A4 1.76465 -0.00001 0.00000 0.00002 -0.00164 1.76300 A5 2.08823 0.00001 0.00000 -0.00059 -0.00083 2.08740 A6 1.80436 -0.00003 0.00000 0.00032 -0.00005 1.80431 A7 1.76465 -0.00001 0.00000 -0.00053 -0.00164 1.76300 A8 1.59475 0.00002 0.00000 0.00128 0.00280 1.59755 A9 1.80436 -0.00003 0.00000 -0.00015 -0.00005 1.80431 A10 2.00170 -0.00001 0.00000 -0.00018 -0.00024 2.00145 A11 2.08823 0.00001 0.00000 0.00000 -0.00083 2.08740 A12 2.07411 0.00001 0.00000 -0.00010 0.00061 2.07472 A13 2.05048 -0.00007 0.00000 -0.00094 -0.00263 2.04785 A14 2.12299 0.00014 0.00000 0.00069 0.00406 2.12706 A15 2.05048 -0.00007 0.00000 -0.00070 -0.00263 2.04785 A16 2.05048 -0.00007 0.00000 -0.00070 -0.00263 2.04785 A17 2.12299 0.00014 0.00000 0.00069 0.00406 2.12706 A18 2.05048 -0.00007 0.00000 -0.00094 -0.00263 2.04785 A19 2.07411 0.00001 0.00000 -0.00010 0.00061 2.07472 A20 2.08823 0.00001 0.00000 0.00000 -0.00083 2.08740 A21 2.00170 -0.00001 0.00000 -0.00018 -0.00024 2.00145 A22 2.08823 0.00001 0.00000 -0.00059 -0.00083 2.08740 A23 2.07411 0.00001 0.00000 0.00041 0.00061 2.07472 A24 2.00170 -0.00001 0.00000 -0.00024 -0.00024 2.00145 A25 1.80436 -0.00003 0.00000 -0.00015 -0.00005 1.80431 A26 1.59475 0.00002 0.00000 0.00128 0.00280 1.59755 A27 1.76465 -0.00001 0.00000 -0.00053 -0.00164 1.76300 A28 1.80436 -0.00003 0.00000 0.00032 -0.00005 1.80431 A29 1.76465 -0.00001 0.00000 0.00002 -0.00164 1.76300 A30 1.59475 0.00002 0.00000 0.00054 0.00280 1.59755 D1 -2.01583 0.00000 0.00000 0.00563 -0.00019 -2.01602 D2 0.00000 0.00000 0.00000 0.00567 0.00000 0.00000 D3 2.09628 0.00001 0.00000 0.00591 0.00144 2.09772 D4 0.00000 0.00000 0.00000 0.00551 0.00000 0.00000 D5 2.01583 0.00000 0.00000 0.00555 0.00019 2.01602 D6 -2.17107 0.00000 0.00000 0.00579 0.00163 -2.16944 D7 2.17107 0.00000 0.00000 0.00500 -0.00163 2.16944 D8 -2.09628 -0.00001 0.00000 0.00504 -0.00144 -2.09772 D9 0.00000 0.00000 0.00000 0.00528 0.00000 0.00000 D10 2.91389 0.00001 0.00000 -0.00097 -0.00144 2.91245 D11 -0.59987 -0.00004 0.00000 -0.00405 -0.00565 -0.60552 D12 0.30382 -0.00001 0.00000 -0.00003 -0.00041 0.30341 D13 3.07325 -0.00005 0.00000 -0.00311 -0.00463 3.06863 D14 -1.63872 0.00002 0.00000 0.00001 0.00206 -1.63666 D15 1.13070 -0.00002 0.00000 -0.00307 -0.00215 1.12855 D16 1.63872 -0.00002 0.00000 -0.00499 -0.00206 1.63666 D17 -1.13070 0.00002 0.00000 -0.00196 0.00215 -1.12855 D18 -0.30382 0.00001 0.00000 -0.00422 0.00041 -0.30341 D19 -3.07325 0.00005 0.00000 -0.00119 0.00463 -3.06863 D20 -2.91389 -0.00001 0.00000 -0.00359 0.00144 -2.91245 D21 0.59987 0.00004 0.00000 -0.00056 0.00565 0.60552 D22 3.07325 -0.00005 0.00000 -0.00311 -0.00463 3.06863 D23 -0.59987 -0.00004 0.00000 -0.00405 -0.00565 -0.60552 D24 0.30382 -0.00001 0.00000 -0.00003 -0.00041 0.30341 D25 2.91389 0.00001 0.00000 -0.00097 -0.00144 2.91245 D26 0.59987 0.00004 0.00000 -0.00056 0.00565 0.60552 D27 -3.07325 0.00005 0.00000 -0.00119 0.00463 -3.06863 D28 -2.91389 -0.00001 0.00000 -0.00359 0.00144 -2.91245 D29 -0.30382 0.00001 0.00000 -0.00422 0.00041 -0.30341 D30 1.13070 -0.00002 0.00000 -0.00307 -0.00215 1.12855 D31 -1.63872 0.00002 0.00000 0.00001 0.00206 -1.63666 D32 -1.13070 0.00002 0.00000 -0.00196 0.00215 -1.12855 D33 1.63872 -0.00002 0.00000 -0.00499 -0.00206 1.63666 D34 0.00000 0.00000 0.00000 0.00528 0.00000 0.00000 D35 -2.17107 0.00000 0.00000 0.00579 0.00163 -2.16944 D36 2.09628 0.00001 0.00000 0.00591 0.00144 2.09772 D37 -2.09628 -0.00001 0.00000 0.00504 -0.00144 -2.09772 D38 2.01583 0.00000 0.00000 0.00555 0.00019 2.01602 D39 0.00000 0.00000 0.00000 0.00567 0.00000 0.00000 D40 2.17107 0.00000 0.00000 0.00500 -0.00163 2.16944 D41 0.00000 0.00000 0.00000 0.00551 0.00000 0.00000 D42 -2.01583 0.00000 0.00000 0.00563 -0.00019 -2.01602 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.012128 0.001800 NO RMS Displacement 0.003857 0.001200 NO Predicted change in Energy= 1.019636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154036 0.261875 0.034058 2 1 0 -0.026284 -0.075405 1.037962 3 1 0 1.144248 0.067155 -0.333277 4 6 0 -0.918241 -1.402393 -0.778942 5 1 0 -0.133598 -1.916174 -1.302138 6 1 0 -1.127353 -1.784361 0.203132 7 6 0 -1.938627 -0.806639 -1.493998 8 1 0 -1.769564 -0.629355 -2.542145 9 6 0 -0.546118 1.354658 -0.438199 10 1 0 -0.201104 1.805034 -1.352940 11 6 0 -1.852067 1.601753 -0.062892 12 1 0 -2.161444 1.350671 0.934775 13 1 0 -2.384214 2.423818 -0.503797 14 6 0 -2.924343 -0.062515 -0.875891 15 1 0 -3.662059 0.440489 -1.472658 16 1 0 -3.262513 -0.358285 0.099946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074289 0.000000 3 H 1.073951 1.808525 0.000000 4 C 2.140217 2.420252 2.571390 0.000000 5 H 2.571390 2.979264 2.550524 1.073951 0.000000 6 H 2.420252 2.197685 2.979264 1.074289 1.808525 7 C 2.802840 3.256160 3.408065 1.381092 2.127441 8 H 3.336368 4.020330 3.722167 2.105048 2.422789 9 C 1.381092 2.119989 2.127441 2.802840 3.408065 10 H 2.105048 3.046805 2.422789 3.336368 3.722167 11 C 2.414357 2.712603 3.377277 3.226399 4.106662 12 H 2.712603 2.569678 3.766028 3.473002 4.448395 13 H 3.377277 3.766028 4.246526 4.106662 4.953600 14 C 3.226399 3.473002 4.106662 2.414357 3.377277 15 H 4.106662 4.448395 4.953600 3.377277 4.246526 16 H 3.473002 3.381282 4.448395 2.712603 3.766028 6 7 8 9 10 6 H 0.000000 7 C 2.119989 0.000000 8 H 3.046805 1.076394 0.000000 9 C 3.256160 2.779388 3.140020 0.000000 10 H 4.020330 3.140020 3.130580 1.076394 0.000000 11 C 3.473002 2.802840 3.336368 1.381092 2.105048 12 H 3.381282 3.256160 4.020330 2.119989 3.046805 13 H 4.448395 3.408065 3.722167 2.127441 2.422789 14 C 2.712603 1.381092 2.105048 2.802840 3.336368 15 H 3.766028 2.127441 2.422789 3.408065 3.722167 16 H 2.569678 2.119989 3.046805 3.256160 4.020330 11 12 13 14 15 11 C 0.000000 12 H 1.074289 0.000000 13 H 1.073951 1.808525 0.000000 14 C 2.140217 2.420252 2.571390 0.000000 15 H 2.571390 2.979264 2.550524 1.073951 0.000000 16 H 2.420252 2.197685 2.979264 1.074289 1.808525 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 1.207178 1.070109 0.177931 2 1 0 1.284839 1.098843 1.249023 3 1 0 2.123263 1.275262 -0.343674 4 6 0 1.207178 -1.070109 0.177931 5 1 0 2.123263 -1.275262 -0.343674 6 1 0 1.284839 -1.098843 1.249023 7 6 0 0.000000 -1.389694 -0.411985 8 1 0 0.000000 -1.565290 -1.473960 9 6 0 0.000000 1.389694 -0.411985 10 1 0 0.000000 1.565290 -1.473960 11 6 0 -1.207178 1.070109 0.177931 12 1 0 -1.284839 1.098843 1.249023 13 1 0 -2.123263 1.275262 -0.343674 14 6 0 -1.207178 -1.070109 0.177931 15 1 0 -2.123263 -1.275262 -0.343674 16 1 0 -1.284839 -1.098843 1.249023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321189 3.7599595 2.3787342 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 228.8193339975 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) = -231.602795324 A.U. after 8 cycles Convg = 0.7532D-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 -0.000012235 -0.000211575 0.000420089 2 1 -0.000121225 -0.000183354 -0.000053550 3 1 0.000009740 0.000035969 0.000048975 4 6 -0.000001137 -0.000194349 0.000428503 5 1 -0.000041818 -0.000044054 0.000009884 6 1 0.000102884 0.000164484 0.000116369 7 6 0.000237533 0.000291765 -0.000882797 8 1 -0.000002125 -0.000009749 -0.000090767 9 6 0.000226969 0.000275369 -0.000890806 10 1 0.000041088 0.000057320 -0.000058004 11 6 -0.000218497 -0.000073812 0.000410121 12 1 -0.000119360 -0.000184600 -0.000053460 13 1 0.000026195 0.000024979 0.000049770 14 6 -0.000207399 -0.000056587 0.000418535 15 1 -0.000025363 -0.000055044 0.000010679 16 1 0.000104749 0.000163238 0.000116459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890806 RMS 0.000248490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000585368 RMS 0.000148864 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 0.01423 0.01620 0.01763 0.02061 Eigenvalues --- 0.04129 0.04133 0.04141 0.05322 0.05529 Eigenvalues --- 0.06288 0.06463 0.06649 0.06902 0.07407 Eigenvalues --- 0.07541 0.07878 0.08189 0.08281 0.08694 Eigenvalues --- 0.09620 0.09839 0.10886 0.14947 0.14970 Eigenvalues --- 0.15911 0.19282 0.21219 0.36028 0.36028 Eigenvalues --- 0.36028 0.36050 0.36059 0.36059 0.36059 Eigenvalues --- 0.36101 0.36367 0.37111 0.39352 0.41502 Eigenvalues --- 0.43151 0.476021000.000001000.000001000.00000 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 0.00306 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00306 0.00000 0.00306 0.00000 R11 R12 R13 R14 R15 1 -0.00306 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00122 -0.01417 0.00983 0.01055 A5 A6 A7 A8 A9 1 -0.01138 0.00914 -0.01055 0.01417 -0.00914 A10 A11 A12 A13 A14 1 0.00122 0.01138 -0.00983 -0.00466 0.00000 A15 A16 A17 A18 A19 1 0.00466 0.00466 0.00000 -0.00466 -0.00983 A20 A21 A22 A23 A24 1 0.01138 0.00122 -0.01138 0.00983 -0.00122 A25 A26 A27 A28 A29 1 -0.00914 0.01417 -0.01055 0.00914 0.01055 A30 D1 D2 D3 D4 1 -0.01417 0.21561 0.21881 0.21114 0.21242 D5 D6 D7 D8 D9 1 0.21561 0.20794 0.20794 0.21114 0.20346 D10 D11 D12 D13 D14 1 -0.08792 -0.08888 -0.08192 -0.08287 -0.09605 D15 D16 D17 D18 D19 1 -0.09700 -0.09605 -0.09700 -0.08192 -0.08287 D20 D21 D22 D23 D24 1 -0.08792 -0.08888 -0.08287 -0.08888 -0.08192 D25 D26 D27 D28 D29 1 -0.08792 -0.08888 -0.08287 -0.08792 -0.08192 D30 D31 D32 D33 D34 1 -0.09700 -0.09605 -0.09700 -0.09605 0.20346 D35 D36 D37 D38 D39 1 0.20794 0.21114 0.21114 0.21561 0.21881 D40 D41 D42 1 0.20794 0.21242 0.21561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00599 2 R2 -0.00418 0.00000 0.00000 0.01423 3 R3 0.57947 0.00000 -0.00001 0.01620 4 R4 -0.06457 0.00306 0.00016 0.01763 5 R5 -0.00418 0.00000 0.00000 0.02061 6 R6 -0.00347 0.00000 0.00000 0.04129 7 R7 -0.06457 -0.00306 -0.00039 0.04133 8 R8 0.00000 0.00000 0.00000 0.04141 9 R9 0.06457 0.00306 0.00000 0.05322 10 R10 0.00000 0.00000 0.00000 0.05529 11 R11 0.06457 -0.00306 0.00000 0.06288 12 R12 0.00347 0.00000 0.00000 0.06463 13 R13 0.00418 0.00000 0.00000 0.06649 14 R14 0.00418 0.00000 0.00000 0.06902 15 R15 0.00347 0.00000 -0.00014 0.07407 16 R16 -0.57947 0.00000 -0.00009 0.07541 17 A1 0.01842 -0.00122 0.00000 0.07878 18 A2 -0.00859 -0.01417 0.00000 0.08189 19 A3 0.02058 0.00983 0.00000 0.08281 20 A4 -0.04645 0.01055 0.00000 0.08694 21 A5 0.04602 -0.01138 -0.00017 0.09620 22 A6 -0.10823 0.00914 0.00000 0.09839 23 A7 -0.04645 -0.01055 -0.00051 0.10886 24 A8 -0.00859 0.01417 0.00000 0.14947 25 A9 -0.10823 -0.00914 0.00000 0.14970 26 A10 0.01842 0.00122 0.00000 0.15911 27 A11 0.04602 0.01138 0.00000 0.19282 28 A12 0.02058 -0.00983 -0.00106 0.21219 29 A13 0.00978 -0.00466 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00978 0.00466 0.00000 0.36028 32 A16 0.00978 0.00466 0.00005 0.36050 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00978 -0.00466 0.00000 0.36059 35 A19 -0.02058 -0.00983 0.00000 0.36059 36 A20 -0.04602 0.01138 -0.00007 0.36101 37 A21 -0.01842 0.00122 0.00000 0.36367 38 A22 -0.04602 -0.01138 0.00024 0.37111 39 A23 -0.02058 0.00983 0.00000 0.39352 40 A24 -0.01842 -0.00122 0.00000 0.41502 41 A25 0.10823 -0.00914 0.00000 0.43151 42 A26 0.00859 0.01417 0.00052 0.47602 43 A27 0.04645 -0.01055 0.000001000.00000 44 A28 0.10823 0.00914 0.000001000.00000 45 A29 0.04645 0.01055 0.000001000.00000 46 A30 0.00859 -0.01417 0.000001000.00000 47 D1 -0.01125 0.21561 0.000001000.00000 48 D2 0.00000 0.21881 0.000001000.00000 49 D3 0.00062 0.21114 0.000001000.00000 50 D4 0.00000 0.21242 0.000001000.00000 51 D5 0.01125 0.21561 0.000001000.00000 52 D6 0.01187 0.20794 0.000001000.00000 53 D7 -0.01187 0.20794 0.000001000.00000 54 D8 -0.00062 0.21114 0.000001000.00000 55 D9 0.00000 0.20346 0.000001000.00000 56 D10 0.01574 -0.08792 0.000001000.00000 57 D11 0.01375 -0.08888 0.000001000.00000 58 D12 -0.16420 -0.08192 0.000001000.00000 59 D13 -0.16619 -0.08287 0.000001000.00000 60 D14 -0.05237 -0.09605 0.000001000.00000 61 D15 -0.05436 -0.09700 0.000001000.00000 62 D16 0.05237 -0.09605 0.000001000.00000 63 D17 0.05436 -0.09700 0.000001000.00000 64 D18 0.16420 -0.08192 0.000001000.00000 65 D19 0.16619 -0.08287 0.000001000.00000 66 D20 -0.01574 -0.08792 0.000001000.00000 67 D21 -0.01375 -0.08888 0.000001000.00000 68 D22 0.16619 -0.08287 0.000001000.00000 69 D23 -0.01375 -0.08888 0.000001000.00000 70 D24 0.16420 -0.08192 0.000001000.00000 71 D25 -0.01574 -0.08792 0.000001000.00000 72 D26 0.01375 -0.08888 0.000001000.00000 73 D27 -0.16619 -0.08287 0.000001000.00000 74 D28 0.01574 -0.08792 0.000001000.00000 75 D29 -0.16420 -0.08192 0.000001000.00000 76 D30 0.05436 -0.09700 0.000001000.00000 77 D31 0.05237 -0.09605 0.000001000.00000 78 D32 -0.05436 -0.09700 0.000001000.00000 79 D33 -0.05237 -0.09605 0.000001000.00000 80 D34 0.00000 0.20346 0.000001000.00000 81 D35 -0.01187 0.20794 0.000001000.00000 82 D36 -0.00062 0.21114 0.000001000.00000 83 D37 0.00062 0.21114 0.000001000.00000 84 D38 -0.01125 0.21561 0.000001000.00000 85 D39 0.00000 0.21881 0.000001000.00000 86 D40 0.01187 0.20794 0.000001000.00000 87 D41 0.00000 0.21242 0.000001000.00000 88 D42 0.01125 0.21561 0.000001000.00000 RFO step: Lambda0=5.989431328D-03 Lambda=-1.43042908D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250546 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000478 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 2.03011 0.00003 0.00000 -0.00006 -0.00006 2.03005 R2 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R3 4.04442 -0.00017 0.00000 -0.00045 -0.00036 4.04407 R4 2.60989 0.00032 0.00000 0.00070 0.00061 2.61050 R5 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R6 2.03011 0.00003 0.00000 -0.00006 -0.00006 2.03005 R7 2.60989 0.00032 0.00000 0.00069 0.00061 2.61050 R8 2.03409 0.00009 0.00000 -0.00004 -0.00004 2.03405 R9 2.60989 0.00032 0.00000 0.00070 0.00061 2.61050 R10 2.03409 0.00009 0.00000 -0.00004 -0.00004 2.03405 R11 2.60989 0.00032 0.00000 0.00069 0.00061 2.61050 R12 2.03011 0.00003 0.00000 -0.00006 -0.00006 2.03005 R13 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R14 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R15 2.03011 0.00003 0.00000 -0.00006 -0.00006 2.03005 R16 4.04442 -0.00017 0.00000 -0.00045 -0.00036 4.04407 A1 2.00145 0.00002 0.00000 0.00019 0.00019 2.00164 A2 1.59755 -0.00018 0.00000 -0.00243 -0.00226 1.59529 A3 2.07472 0.00004 0.00000 -0.00030 -0.00029 2.07443 A4 1.76300 -0.00002 0.00000 0.00113 0.00100 1.76401 A5 2.08740 -0.00003 0.00000 0.00063 0.00061 2.08801 A6 1.80431 0.00013 0.00000 0.00014 0.00011 1.80442 A7 1.76300 -0.00002 0.00000 0.00109 0.00100 1.76401 A8 1.59755 -0.00018 0.00000 -0.00238 -0.00226 1.59529 A9 1.80431 0.00013 0.00000 0.00010 0.00011 1.80442 A10 2.00145 0.00002 0.00000 0.00019 0.00019 2.00164 A11 2.08740 -0.00003 0.00000 0.00068 0.00061 2.08801 A12 2.07472 0.00004 0.00000 -0.00034 -0.00029 2.07443 A13 2.04785 0.00030 0.00000 0.00203 0.00190 2.04975 A14 2.12706 -0.00059 0.00000 -0.00326 -0.00300 2.12406 A15 2.04785 0.00030 0.00000 0.00205 0.00190 2.04975 A16 2.04785 0.00030 0.00000 0.00205 0.00190 2.04975 A17 2.12706 -0.00059 0.00000 -0.00326 -0.00300 2.12406 A18 2.04785 0.00030 0.00000 0.00203 0.00190 2.04975 A19 2.07472 0.00004 0.00000 -0.00034 -0.00029 2.07443 A20 2.08740 -0.00003 0.00000 0.00068 0.00061 2.08801 A21 2.00145 0.00002 0.00000 0.00019 0.00019 2.00164 A22 2.08740 -0.00003 0.00000 0.00063 0.00061 2.08801 A23 2.07472 0.00004 0.00000 -0.00030 -0.00029 2.07443 A24 2.00145 0.00002 0.00000 0.00019 0.00019 2.00164 A25 1.80431 0.00013 0.00000 0.00010 0.00011 1.80442 A26 1.59755 -0.00018 0.00000 -0.00238 -0.00226 1.59529 A27 1.76300 -0.00002 0.00000 0.00109 0.00100 1.76401 A28 1.80431 0.00013 0.00000 0.00014 0.00011 1.80442 A29 1.76300 -0.00002 0.00000 0.00113 0.00100 1.76401 A30 1.59755 -0.00018 0.00000 -0.00243 -0.00226 1.59529 D1 -2.01602 0.00003 0.00000 0.00065 0.00020 -2.01582 D2 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 D3 2.09772 0.00001 0.00000 -0.00059 -0.00094 2.09678 D4 0.00000 0.00000 0.00000 0.00043 0.00000 0.00000 D5 2.01602 -0.00003 0.00000 0.00022 -0.00020 2.01582 D6 -2.16944 -0.00001 0.00000 -0.00081 -0.00114 -2.17058 D7 2.16944 0.00001 0.00000 0.00165 0.00114 2.17058 D8 -2.09772 -0.00001 0.00000 0.00144 0.00094 -2.09678 D9 0.00000 0.00000 0.00000 0.00041 0.00000 0.00000 D10 2.91245 0.00007 0.00000 0.00135 0.00132 2.91377 D11 -0.60552 0.00017 0.00000 0.00428 0.00416 -0.60136 D12 0.30341 0.00001 0.00000 0.00024 0.00021 0.30363 D13 3.06863 0.00010 0.00000 0.00317 0.00305 3.07168 D14 -1.63666 -0.00005 0.00000 -0.00156 -0.00140 -1.63806 D15 1.12855 0.00004 0.00000 0.00137 0.00144 1.12999 D16 1.63666 0.00005 0.00000 0.00117 0.00140 1.63806 D17 -1.12855 -0.00004 0.00000 -0.00176 -0.00144 -1.12999 D18 -0.30341 -0.00001 0.00000 -0.00057 -0.00021 -0.30363 D19 -3.06863 -0.00010 0.00000 -0.00351 -0.00305 -3.07168 D20 -2.91245 -0.00007 0.00000 -0.00171 -0.00132 -2.91377 D21 0.60552 -0.00017 0.00000 -0.00464 -0.00416 0.60136 D22 3.06863 0.00010 0.00000 0.00317 0.00305 3.07168 D23 -0.60552 0.00017 0.00000 0.00428 0.00416 -0.60136 D24 0.30341 0.00001 0.00000 0.00024 0.00021 0.30363 D25 2.91245 0.00007 0.00000 0.00135 0.00132 2.91377 D26 0.60552 -0.00017 0.00000 -0.00464 -0.00416 0.60136 D27 -3.06863 -0.00010 0.00000 -0.00351 -0.00305 -3.07168 D28 -2.91245 -0.00007 0.00000 -0.00171 -0.00132 -2.91377 D29 -0.30341 -0.00001 0.00000 -0.00057 -0.00021 -0.30363 D30 1.12855 0.00004 0.00000 0.00137 0.00144 1.12999 D31 -1.63666 -0.00005 0.00000 -0.00156 -0.00140 -1.63806 D32 -1.12855 -0.00004 0.00000 -0.00176 -0.00144 -1.12999 D33 1.63666 0.00005 0.00000 0.00117 0.00140 1.63806 D34 0.00000 0.00000 0.00000 0.00041 0.00000 0.00000 D35 -2.16944 -0.00001 0.00000 -0.00081 -0.00114 -2.17058 D36 2.09772 0.00001 0.00000 -0.00059 -0.00094 2.09678 D37 -2.09772 -0.00001 0.00000 0.00144 0.00094 -2.09678 D38 2.01602 -0.00003 0.00000 0.00022 -0.00020 2.01582 D39 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 D40 2.16944 0.00001 0.00000 0.00165 0.00114 2.17058 D41 0.00000 0.00000 0.00000 0.00043 0.00000 0.00000 D42 -2.01602 0.00003 0.00000 0.00065 0.00020 -2.01582 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.007978 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-7.105729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153492 0.262334 0.033587 2 1 0 -0.030404 -0.075361 1.036669 3 1 0 1.144632 0.066945 -0.330830 4 6 0 -0.918690 -1.401787 -0.779340 5 1 0 -0.134173 -1.917875 -1.300420 6 1 0 -1.128947 -1.780396 0.203755 7 6 0 -1.938070 -0.805981 -1.496410 8 1 0 -1.769936 -0.630113 -2.544922 9 6 0 -0.545435 1.355512 -0.440515 10 1 0 -0.199642 1.807123 -1.354326 11 6 0 -1.851405 1.601406 -0.063304 12 1 0 -2.159749 1.346830 0.933764 13 1 0 -2.384718 2.424201 -0.501394 14 6 0 -2.923587 -0.062715 -0.876231 15 1 0 -3.663523 0.439382 -1.470983 16 1 0 -3.258291 -0.358205 0.100850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074257 0.000000 3 H 1.073935 1.808595 0.000000 4 C 2.140029 2.417922 2.572087 0.000000 5 H 2.572087 2.977853 2.552441 1.073935 0.000000 6 H 2.417922 2.192644 2.977853 1.074257 1.808595 7 C 2.803002 3.254149 3.409345 1.381416 2.128089 8 H 3.338375 4.020139 3.725963 2.106509 2.425456 9 C 1.381416 2.120077 2.128089 2.803002 3.409345 10 H 2.106509 3.047826 2.425456 3.338375 3.725963 11 C 2.412906 2.708788 3.376742 3.225188 4.106663 12 H 2.708788 2.562679 3.762478 3.468408 4.444416 13 H 3.376742 3.762478 4.247595 4.106663 4.955504 14 C 3.225188 3.468408 4.106663 2.412906 3.376742 15 H 4.106663 4.444416 4.955504 3.376742 4.247595 16 H 3.468408 3.372686 4.444416 2.708788 3.762478 6 7 8 9 10 6 H 0.000000 7 C 2.120077 0.000000 8 H 3.047826 1.076372 0.000000 9 C 3.254149 2.779640 3.141757 0.000000 10 H 4.020139 3.141757 3.134241 1.076372 0.000000 11 C 3.468408 2.803002 3.338375 1.381416 2.106509 12 H 3.372686 3.254149 4.020139 2.120077 3.047826 13 H 4.444416 3.409345 3.725963 2.128089 2.425456 14 C 2.708788 1.381416 2.106509 2.803002 3.338375 15 H 3.762478 2.128089 2.425456 3.409345 3.725963 16 H 2.562679 2.120077 3.047826 3.254149 4.020139 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.073935 1.808595 0.000000 14 C 2.140029 2.417922 2.572087 0.000000 15 H 2.572087 2.977853 2.552441 1.073935 0.000000 16 H 2.417922 2.192644 2.977853 1.074257 1.808595 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 1.206453 1.070014 0.178311 2 1 0 1.281340 1.096322 1.249632 3 1 0 2.123797 1.276220 -0.340625 4 6 0 1.206453 -1.070014 0.178311 5 1 0 2.123797 -1.276220 -0.340625 6 1 0 1.281340 -1.096322 1.249632 7 6 0 0.000000 -1.389820 -0.413724 8 1 0 0.000000 -1.567121 -1.475393 9 6 0 0.000000 1.389820 -0.413724 10 1 0 0.000000 1.567121 -1.475393 11 6 0 -1.206453 1.070014 0.178311 12 1 0 -1.281340 1.096322 1.249632 13 1 0 -2.123797 1.276220 -0.340625 14 6 0 -1.206453 -1.070014 0.178311 15 1 0 -2.123797 -1.276220 -0.340625 16 1 0 -1.281340 -1.096322 1.249632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347251 3.7587057 2.3800034 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 228.8293137238 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) = -231.602802443 A.U. after 8 cycles Convg = 0.6844D-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 -0.000000618 -0.000017948 0.000033882 2 1 -0.000009775 -0.000012633 -0.000010007 3 1 0.000002112 -0.000000031 0.000005602 4 6 0.000000780 -0.000015777 0.000034942 5 1 -0.000001056 -0.000004949 0.000003200 6 1 0.000008785 0.000016174 0.000004065 7 6 0.000014896 0.000017539 -0.000065827 8 1 0.000003835 0.000005394 -0.000004803 9 6 0.000018808 0.000023611 -0.000062862 10 1 -0.000000465 -0.000001280 -0.000008063 11 6 -0.000018578 -0.000005953 0.000033014 12 1 -0.000007261 -0.000014312 -0.000009886 13 1 -0.000001207 0.000002186 0.000005442 14 6 -0.000017179 -0.000003782 0.000034074 15 1 -0.000004376 -0.000002732 0.000003040 16 1 0.000011299 0.000014495 0.000004187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065827 RMS 0.000018988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043686 RMS 0.000011534 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 0.01423 0.01664 0.01698 0.02059 Eigenvalues --- 0.03804 0.04128 0.04135 0.05312 0.05535 Eigenvalues --- 0.06293 0.06464 0.06646 0.06897 0.07349 Eigenvalues --- 0.07525 0.07872 0.08189 0.08285 0.08702 Eigenvalues --- 0.09584 0.09843 0.10487 0.14954 0.14976 Eigenvalues --- 0.15915 0.19265 0.21296 0.36028 0.36028 Eigenvalues --- 0.36028 0.36051 0.36059 0.36059 0.36059 Eigenvalues --- 0.36108 0.36367 0.37123 0.39356 0.41490 Eigenvalues --- 0.43149 0.482651000.000001000.000001000.00000 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 -0.01418 0.00985 0.01054 A5 A6 A7 A8 A9 1 -0.01138 0.00916 -0.01054 0.01418 -0.00916 A10 A11 A12 A13 A14 1 0.00123 0.01138 -0.00985 -0.00465 0.00000 A15 A16 A17 A18 A19 1 0.00465 0.00465 0.00000 -0.00465 -0.00985 A20 A21 A22 A23 A24 1 0.01138 0.00123 -0.01138 0.00985 -0.00123 A25 A26 A27 A28 A29 1 -0.00916 0.01418 -0.01054 0.00916 0.01054 A30 D1 D2 D3 D4 1 -0.01418 0.21561 0.21884 0.21116 0.21237 D5 D6 D7 D8 D9 1 0.21561 0.20793 0.20793 0.21116 0.20349 D10 D11 D12 D13 D14 1 -0.08791 -0.08886 -0.08191 -0.08286 -0.09605 D15 D16 D17 D18 D19 1 -0.09700 -0.09605 -0.09700 -0.08191 -0.08286 D20 D21 D22 D23 D24 1 -0.08791 -0.08886 -0.08286 -0.08886 -0.08191 D25 D26 D27 D28 D29 1 -0.08791 -0.08886 -0.08286 -0.08791 -0.08191 D30 D31 D32 D33 D34 1 -0.09700 -0.09605 -0.09700 -0.09605 0.20349 D35 D36 D37 D38 D39 1 0.20793 0.21116 0.21116 0.21561 0.21884 D40 D41 D42 1 0.20793 0.21237 0.21561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00347 0.00000 0.00000 0.00599 2 R2 -0.00418 0.00000 0.00000 0.01423 3 R3 0.57937 0.00000 0.00002 0.01664 4 R4 -0.06459 0.00307 0.00000 0.01698 5 R5 -0.00418 0.00000 0.00000 0.02059 6 R6 -0.00347 0.00000 0.00003 0.03804 7 R7 -0.06459 -0.00307 0.00000 0.04128 8 R8 0.00000 0.00000 0.00000 0.04135 9 R9 0.06459 0.00307 0.00000 0.05312 10 R10 0.00000 0.00000 0.00000 0.05535 11 R11 0.06459 -0.00307 0.00000 0.06293 12 R12 0.00347 0.00000 0.00000 0.06464 13 R13 0.00418 0.00000 0.00000 0.06646 14 R14 0.00418 0.00000 0.00000 0.06897 15 R15 0.00347 0.00000 -0.00001 0.07349 16 R16 -0.57937 0.00000 -0.00001 0.07525 17 A1 0.01835 -0.00123 0.00000 0.07872 18 A2 -0.00878 -0.01418 0.00000 0.08189 19 A3 0.02040 0.00985 0.00000 0.08285 20 A4 -0.04627 0.01054 0.00000 0.08702 21 A5 0.04609 -0.01138 0.00000 0.09584 22 A6 -0.10818 0.00916 0.00000 0.09843 23 A7 -0.04627 -0.01054 -0.00005 0.10487 24 A8 -0.00878 0.01418 0.00000 0.14954 25 A9 -0.10818 -0.00916 0.00000 0.14976 26 A10 0.01835 0.00123 0.00000 0.15915 27 A11 0.04609 0.01138 0.00000 0.19265 28 A12 0.02040 -0.00985 -0.00008 0.21296 29 A13 0.00986 -0.00465 0.00000 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00986 0.00465 0.00000 0.36028 32 A16 0.00986 0.00465 -0.00001 0.36051 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00986 -0.00465 0.00000 0.36059 35 A19 -0.02040 -0.00985 0.00000 0.36059 36 A20 -0.04609 0.01138 0.00000 0.36108 37 A21 -0.01835 0.00123 0.00000 0.36367 38 A22 -0.04609 -0.01138 0.00002 0.37123 39 A23 -0.02040 0.00985 0.00000 0.39356 40 A24 -0.01835 -0.00123 0.00000 0.41490 41 A25 0.10818 -0.00916 0.00000 0.43149 42 A26 0.00878 0.01418 0.00004 0.48265 43 A27 0.04627 -0.01054 0.000001000.00000 44 A28 0.10818 0.00916 0.000001000.00000 45 A29 0.04627 0.01054 0.000001000.00000 46 A30 0.00878 -0.01418 0.000001000.00000 47 D1 -0.01125 0.21561 0.000001000.00000 48 D2 0.00000 0.21884 0.000001000.00000 49 D3 0.00069 0.21116 0.000001000.00000 50 D4 0.00000 0.21237 0.000001000.00000 51 D5 0.01125 0.21561 0.000001000.00000 52 D6 0.01194 0.20793 0.000001000.00000 53 D7 -0.01194 0.20793 0.000001000.00000 54 D8 -0.00069 0.21116 0.000001000.00000 55 D9 0.00000 0.20349 0.000001000.00000 56 D10 0.01569 -0.08791 0.000001000.00000 57 D11 0.01368 -0.08886 0.000001000.00000 58 D12 -0.16426 -0.08191 0.000001000.00000 59 D13 -0.16626 -0.08286 0.000001000.00000 60 D14 -0.05256 -0.09605 0.000001000.00000 61 D15 -0.05457 -0.09700 0.000001000.00000 62 D16 0.05256 -0.09605 0.000001000.00000 63 D17 0.05457 -0.09700 0.000001000.00000 64 D18 0.16426 -0.08191 0.000001000.00000 65 D19 0.16626 -0.08286 0.000001000.00000 66 D20 -0.01569 -0.08791 0.000001000.00000 67 D21 -0.01368 -0.08886 0.000001000.00000 68 D22 0.16626 -0.08286 0.000001000.00000 69 D23 -0.01368 -0.08886 0.000001000.00000 70 D24 0.16426 -0.08191 0.000001000.00000 71 D25 -0.01569 -0.08791 0.000001000.00000 72 D26 0.01368 -0.08886 0.000001000.00000 73 D27 -0.16626 -0.08286 0.000001000.00000 74 D28 0.01569 -0.08791 0.000001000.00000 75 D29 -0.16426 -0.08191 0.000001000.00000 76 D30 0.05457 -0.09700 0.000001000.00000 77 D31 0.05256 -0.09605 0.000001000.00000 78 D32 -0.05457 -0.09700 0.000001000.00000 79 D33 -0.05256 -0.09605 0.000001000.00000 80 D34 0.00000 0.20349 0.000001000.00000 81 D35 -0.01194 0.20793 0.000001000.00000 82 D36 -0.00069 0.21116 0.000001000.00000 83 D37 0.00069 0.21116 0.000001000.00000 84 D38 -0.01125 0.21561 0.000001000.00000 85 D39 0.00000 0.21884 0.000001000.00000 86 D40 0.01194 0.20793 0.000001000.00000 87 D41 0.00000 0.21237 0.000001000.00000 88 D42 0.01125 0.21561 0.000001000.00000 RFO step: Lambda0=5.989582561D-03 Lambda=-9.48513539D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020618 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04407 -0.00002 0.00000 -0.00007 -0.00007 4.04399 R4 2.61050 0.00003 0.00000 0.00006 0.00006 2.61056 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R7 2.61050 0.00003 0.00000 0.00006 0.00006 2.61056 R8 2.03405 0.00001 0.00000 0.00000 0.00000 2.03404 R9 2.61050 0.00003 0.00000 0.00006 0.00006 2.61056 R10 2.03405 0.00001 0.00000 0.00000 0.00000 2.03404 R11 2.61050 0.00003 0.00000 0.00006 0.00006 2.61056 R12 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R13 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R14 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R15 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R16 4.04407 -0.00002 0.00000 -0.00007 -0.00007 4.04399 A1 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A2 1.59529 -0.00001 0.00000 -0.00016 -0.00016 1.59513 A3 2.07443 0.00000 0.00000 -0.00005 -0.00005 2.07438 A4 1.76401 0.00000 0.00000 0.00006 0.00006 1.76407 A5 2.08801 0.00000 0.00000 0.00008 0.00008 2.08810 A6 1.80442 0.00001 0.00000 -0.00001 -0.00001 1.80441 A7 1.76401 0.00000 0.00000 0.00006 0.00006 1.76407 A8 1.59529 -0.00001 0.00000 -0.00016 -0.00016 1.59513 A9 1.80442 0.00001 0.00000 -0.00001 -0.00001 1.80441 A10 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A11 2.08801 0.00000 0.00000 0.00008 0.00008 2.08810 A12 2.07443 0.00000 0.00000 -0.00005 -0.00005 2.07438 A13 2.04975 0.00002 0.00000 0.00015 0.00015 2.04990 A14 2.12406 -0.00004 0.00000 -0.00026 -0.00027 2.12379 A15 2.04975 0.00002 0.00000 0.00014 0.00015 2.04990 A16 2.04975 0.00002 0.00000 0.00014 0.00015 2.04990 A17 2.12406 -0.00004 0.00000 -0.00026 -0.00027 2.12379 A18 2.04975 0.00002 0.00000 0.00015 0.00015 2.04990 A19 2.07443 0.00000 0.00000 -0.00005 -0.00005 2.07438 A20 2.08801 0.00000 0.00000 0.00008 0.00008 2.08810 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.08801 0.00000 0.00000 0.00008 0.00008 2.08810 A23 2.07443 0.00000 0.00000 -0.00005 -0.00005 2.07438 A24 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A25 1.80442 0.00001 0.00000 -0.00001 -0.00001 1.80441 A26 1.59529 -0.00001 0.00000 -0.00016 -0.00016 1.59513 A27 1.76401 0.00000 0.00000 0.00006 0.00006 1.76407 A28 1.80442 0.00001 0.00000 -0.00001 -0.00001 1.80441 A29 1.76401 0.00000 0.00000 0.00006 0.00006 1.76407 A30 1.59529 -0.00001 0.00000 -0.00016 -0.00016 1.59513 D1 -2.01582 0.00000 0.00000 0.00001 0.00002 -2.01580 D2 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D3 2.09678 0.00000 0.00000 -0.00010 -0.00010 2.09669 D4 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D5 2.01582 0.00000 0.00000 -0.00003 -0.00002 2.01580 D6 -2.17058 0.00000 0.00000 -0.00012 -0.00012 -2.17070 D7 2.17058 0.00000 0.00000 0.00011 0.00012 2.17070 D8 -2.09678 0.00000 0.00000 0.00009 0.00010 -2.09669 D9 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D10 2.91377 0.00001 0.00000 0.00026 0.00026 2.91403 D11 -0.60136 0.00001 0.00000 0.00037 0.00038 -0.60099 D12 0.30363 0.00000 0.00000 0.00017 0.00017 0.30379 D13 3.07168 0.00001 0.00000 0.00028 0.00028 3.07196 D14 -1.63806 0.00000 0.00000 0.00005 0.00005 -1.63801 D15 1.12999 0.00000 0.00000 0.00016 0.00016 1.13015 D16 1.63806 0.00000 0.00000 -0.00005 -0.00005 1.63801 D17 -1.12999 0.00000 0.00000 -0.00016 -0.00016 -1.13015 D18 -0.30363 0.00000 0.00000 -0.00016 -0.00017 -0.30379 D19 -3.07168 -0.00001 0.00000 -0.00027 -0.00028 -3.07196 D20 -2.91377 -0.00001 0.00000 -0.00026 -0.00026 -2.91403 D21 0.60136 -0.00001 0.00000 -0.00037 -0.00038 0.60099 D22 3.07168 0.00001 0.00000 0.00028 0.00028 3.07196 D23 -0.60136 0.00001 0.00000 0.00037 0.00038 -0.60099 D24 0.30363 0.00000 0.00000 0.00017 0.00017 0.30379 D25 2.91377 0.00001 0.00000 0.00026 0.00026 2.91403 D26 0.60136 -0.00001 0.00000 -0.00037 -0.00038 0.60099 D27 -3.07168 -0.00001 0.00000 -0.00027 -0.00028 -3.07196 D28 -2.91377 -0.00001 0.00000 -0.00026 -0.00026 -2.91403 D29 -0.30363 0.00000 0.00000 -0.00016 -0.00017 -0.30379 D30 1.12999 0.00000 0.00000 0.00016 0.00016 1.13015 D31 -1.63806 0.00000 0.00000 0.00005 0.00005 -1.63801 D32 -1.12999 0.00000 0.00000 -0.00016 -0.00016 -1.13015 D33 1.63806 0.00000 0.00000 -0.00005 -0.00005 1.63801 D34 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D35 -2.17058 0.00000 0.00000 -0.00012 -0.00012 -2.17070 D36 2.09678 0.00000 0.00000 -0.00010 -0.00010 2.09669 D37 -2.09678 0.00000 0.00000 0.00009 0.00010 -2.09669 D38 2.01582 0.00000 0.00000 -0.00003 -0.00002 2.01580 D39 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D40 2.17058 0.00000 0.00000 0.00011 0.00012 2.17070 D41 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D42 -2.01582 0.00000 0.00000 0.00001 0.00002 -2.01580 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-4.741785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 2.14 1.5527 3.2259 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3814 1.5091 1.3163 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3814 1.5091 1.3163 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3814 1.3163 1.5091 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3814 1.3163 1.5091 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(11,14) 2.14 3.2259 1.5527 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6858 107.699 116.3187 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.4033 112.3255 108.8814 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8561 112.8481 121.8191 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0701 111.2115 98.0467 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6342 112.734 121.8619 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3857 100.0 64.1187 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0701 111.2115 98.0467 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.4033 112.3255 108.8814 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3857 100.0 64.1187 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6858 107.699 116.3187 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6342 112.734 121.8619 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8561 112.8481 121.8191 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.442 115.5127 119.677 -DE/DX = 0.0 ! ! A14 A(4,7,14) 121.6995 124.8019 124.8019 -DE/DX = 0.0 ! ! A15 A(8,7,14) 117.442 119.677 115.5127 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.442 115.5127 119.677 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.6995 124.8019 124.8019 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.442 119.677 115.5127 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.8561 121.8191 112.8481 -DE/DX = 0.0 ! ! A20 A(9,11,13) 119.6342 121.8619 112.734 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.6858 116.3187 107.699 -DE/DX = 0.0 ! ! A22 A(7,14,15) 119.6342 121.8619 112.734 -DE/DX = 0.0 ! ! A23 A(7,14,16) 118.8561 121.8191 112.8481 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6858 116.3187 107.699 -DE/DX = 0.0 ! ! A25 A(9,11,14) 103.3857 64.1187 100.0 -DE/DX = 0.0 ! ! A26 A(12,11,14) 91.4033 108.8814 112.3255 -DE/DX = 0.0 ! ! A27 A(13,11,14) 101.0701 98.0467 111.2115 -DE/DX = 0.0 ! ! A28 A(7,14,11) 103.3857 64.1187 100.0 -DE/DX = 0.0 ! ! A29 A(11,14,15) 101.0701 98.0467 111.2115 -DE/DX = 0.0 ! ! A30 A(11,14,16) 91.4033 108.8814 112.3255 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.498 -120.7912 -121.4388 -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) 120.1368 119.9099 116.9626 -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) 115.498 120.7912 121.4388 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -124.3651 -119.2989 -121.5987 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 124.3651 119.2989 121.5987 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -120.1368 -119.9099 -116.9626 -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) 166.9466 176.1959 179.948 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -34.4556 -4.8689 -1.158 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 17.3965 53.9036 0.1732 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 175.9943 -127.1611 179.0672 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -93.854 -64.2751 -83.0295 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 64.7438 114.6602 95.8645 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 93.854 64.2751 83.0295 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -64.7438 -114.6602 -95.8645 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -17.3965 -53.9036 -0.1732 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -175.9943 127.1611 -179.0672 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -166.9466 -176.1959 -179.948 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 34.4556 4.8689 1.158 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 175.9943 179.0672 -127.1611 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -34.4556 -1.158 -4.8689 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 17.3965 0.1732 53.9036 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 166.9466 179.948 176.1959 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 34.4556 1.158 4.8689 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -175.9943 -179.0672 127.1611 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -166.9466 -179.948 -176.1959 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -17.3965 -0.1732 -53.9036 -DE/DX = 0.0 ! ! D30 D(4,7,14,11) 64.7438 95.8645 114.6602 -DE/DX = 0.0 ! ! D31 D(8,7,14,11) -93.854 -83.0295 -64.2751 -DE/DX = 0.0 ! ! D32 D(1,9,11,14) -64.7438 -95.8645 -114.6602 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) 93.854 83.0295 64.2751 -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) -124.3651 -121.5987 -119.2989 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) 120.1368 116.9626 119.9099 -DE/DX = 0.0 ! ! D37 D(12,11,14,7) -120.1368 -116.9626 -119.9099 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 115.498 121.4388 120.7912 -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) 124.3651 121.5987 119.2989 -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) -115.498 -121.4388 -120.7912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153492 0.262334 0.033587 2 1 0 -0.030404 -0.075361 1.036669 3 1 0 1.144632 0.066945 -0.330830 4 6 0 -0.918690 -1.401787 -0.779340 5 1 0 -0.134173 -1.917875 -1.300420 6 1 0 -1.128947 -1.780396 0.203755 7 6 0 -1.938070 -0.805981 -1.496410 8 1 0 -1.769936 -0.630113 -2.544922 9 6 0 -0.545435 1.355512 -0.440515 10 1 0 -0.199642 1.807123 -1.354326 11 6 0 -1.851405 1.601406 -0.063304 12 1 0 -2.159749 1.346830 0.933764 13 1 0 -2.384718 2.424201 -0.501394 14 6 0 -2.923587 -0.062715 -0.876231 15 1 0 -3.663523 0.439382 -1.470983 16 1 0 -3.258291 -0.358205 0.100850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074257 0.000000 3 H 1.073935 1.808595 0.000000 4 C 2.140029 2.417922 2.572087 0.000000 5 H 2.572087 2.977853 2.552441 1.073935 0.000000 6 H 2.417922 2.192644 2.977853 1.074257 1.808595 7 C 2.803002 3.254149 3.409345 1.381416 2.128089 8 H 3.338375 4.020139 3.725963 2.106509 2.425456 9 C 1.381416 2.120077 2.128089 2.803002 3.409345 10 H 2.106509 3.047826 2.425456 3.338375 3.725963 11 C 2.412906 2.708788 3.376742 3.225188 4.106663 12 H 2.708788 2.562679 3.762478 3.468408 4.444416 13 H 3.376742 3.762478 4.247595 4.106663 4.955504 14 C 3.225188 3.468408 4.106663 2.412906 3.376742 15 H 4.106663 4.444416 4.955504 3.376742 4.247595 16 H 3.468408 3.372686 4.444416 2.708788 3.762478 6 7 8 9 10 6 H 0.000000 7 C 2.120077 0.000000 8 H 3.047826 1.076372 0.000000 9 C 3.254149 2.779640 3.141757 0.000000 10 H 4.020139 3.141757 3.134241 1.076372 0.000000 11 C 3.468408 2.803002 3.338375 1.381416 2.106509 12 H 3.372686 3.254149 4.020139 2.120077 3.047826 13 H 4.444416 3.409345 3.725963 2.128089 2.425456 14 C 2.708788 1.381416 2.106509 2.803002 3.338375 15 H 3.762478 2.128089 2.425456 3.409345 3.725963 16 H 2.562679 2.120077 3.047826 3.254149 4.020139 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.073935 1.808595 0.000000 14 C 2.140029 2.417922 2.572087 0.000000 15 H 2.572087 2.977853 2.552441 1.073935 0.000000 16 H 2.417922 2.192644 2.977853 1.074257 1.808595 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 1.206453 1.070014 0.178311 2 1 0 1.281340 1.096322 1.249632 3 1 0 2.123797 1.276220 -0.340625 4 6 0 1.206453 -1.070014 0.178311 5 1 0 2.123797 -1.276220 -0.340625 6 1 0 1.281340 -1.096322 1.249632 7 6 0 0.000000 -1.389820 -0.413724 8 1 0 0.000000 -1.567121 -1.475393 9 6 0 0.000000 1.389820 -0.413724 10 1 0 0.000000 1.567121 -1.475393 11 6 0 -1.206453 1.070014 0.178311 12 1 0 -1.281340 1.096322 1.249632 13 1 0 -2.123797 1.276220 -0.340625 14 6 0 -1.206453 -1.070014 0.178311 15 1 0 -2.123797 -1.276220 -0.340625 16 1 0 -1.281340 -1.096322 1.249632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347251 3.7587057 2.3800034 ********************************************************************** 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 -11.16864 -11.16836 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94469 -0.87856 Alpha occ. eigenvalues -- -0.77582 -0.72505 -0.66472 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54066 -0.52287 -0.50446 -0.48517 Alpha occ. eigenvalues -- -0.47659 -0.31349 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26436 0.28745 0.30576 Alpha virt. eigenvalues -- 0.31833 0.34069 0.35698 0.37643 0.38690 Alpha virt. eigenvalues -- 0.38922 0.42531 0.43032 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63309 0.84100 0.87178 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00483 1.01015 1.07040 Alpha virt. eigenvalues -- 1.08305 1.09478 1.12986 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31748 1.32582 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37349 1.40827 1.41332 Alpha virt. eigenvalues -- 1.43862 1.46676 1.47394 1.61228 1.78577 Alpha virt. eigenvalues -- 1.84875 1.86653 1.97394 2.11059 2.63473 Alpha virt. eigenvalues -- 2.69544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342055 0.395178 0.392460 0.081214 -0.009493 -0.016274 2 H 0.395178 0.477432 -0.023486 -0.016274 0.000226 -0.001574 3 H 0.392460 -0.023486 0.468351 -0.009493 -0.000080 0.000226 4 C 0.081214 -0.016274 -0.009493 5.342055 0.392460 0.395178 5 H -0.009493 0.000226 -0.000080 0.392460 0.468351 -0.023486 6 H -0.016274 -0.001574 0.000226 0.395178 -0.023486 0.477432 7 C -0.032989 -0.000076 0.000418 0.439219 -0.044240 -0.054300 8 H 0.000474 -0.000006 -0.000007 -0.043491 -0.002372 0.002375 9 C 0.439219 -0.054300 -0.044240 -0.032989 0.000418 -0.000076 10 H -0.043491 0.002375 -0.002372 0.000474 -0.000007 -0.000006 11 C -0.105755 0.000910 0.003246 -0.020010 0.000120 0.000332 12 H 0.000910 0.001744 -0.000029 0.000332 -0.000004 -0.000069 13 H 0.003246 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 14 C -0.020010 0.000332 0.000120 -0.105755 0.003246 0.000910 15 H 0.000120 -0.000004 -0.000001 0.003246 -0.000059 -0.000029 16 H 0.000332 -0.000069 -0.000004 0.000910 -0.000029 0.001744 7 8 9 10 11 12 1 C -0.032989 0.000474 0.439219 -0.043491 -0.105755 0.000910 2 H -0.000076 -0.000006 -0.054300 0.002375 0.000910 0.001744 3 H 0.000418 -0.000007 -0.044240 -0.002372 0.003246 -0.000029 4 C 0.439219 -0.043491 -0.032989 0.000474 -0.020010 0.000332 5 H -0.044240 -0.002372 0.000418 -0.000007 0.000120 -0.000004 6 H -0.054300 0.002375 -0.000076 -0.000006 0.000332 -0.000069 7 C 5.281974 0.407765 -0.086023 -0.000293 -0.032989 -0.000076 8 H 0.407765 0.469799 -0.000293 0.000041 0.000474 -0.000006 9 C -0.086023 -0.000293 5.281974 0.407765 0.439219 -0.054300 10 H -0.000293 0.000041 0.407765 0.469799 -0.043491 0.002375 11 C -0.032989 0.000474 0.439219 -0.043491 5.342055 0.395178 12 H -0.000076 -0.000006 -0.054300 0.002375 0.395178 0.477432 13 H 0.000418 -0.000007 -0.044240 -0.002372 0.392460 -0.023486 14 C 0.439219 -0.043491 -0.032989 0.000474 0.081214 -0.016274 15 H -0.044240 -0.002372 0.000418 -0.000007 -0.009493 0.000226 16 H -0.054300 0.002375 -0.000076 -0.000006 -0.016274 -0.001574 13 14 15 16 1 C 0.003246 -0.020010 0.000120 0.000332 2 H -0.000029 0.000332 -0.000004 -0.000069 3 H -0.000059 0.000120 -0.000001 -0.000004 4 C 0.000120 -0.105755 0.003246 0.000910 5 H -0.000001 0.003246 -0.000059 -0.000029 6 H -0.000004 0.000910 -0.000029 0.001744 7 C 0.000418 0.439219 -0.044240 -0.054300 8 H -0.000007 -0.043491 -0.002372 0.002375 9 C -0.044240 -0.032989 0.000418 -0.000076 10 H -0.002372 0.000474 -0.000007 -0.000006 11 C 0.392460 0.081214 -0.009493 -0.016274 12 H -0.023486 -0.016274 0.000226 -0.001574 13 H 0.468351 -0.009493 -0.000080 0.000226 14 C -0.009493 5.342055 0.392460 0.395178 15 H -0.000080 0.392460 0.468351 -0.023486 16 H 0.000226 0.395178 -0.023486 0.477432 Mulliken atomic charges: 1 1 C -0.427197 2 H 0.217620 3 H 0.214950 4 C -0.427197 5 H 0.214950 6 H 0.217620 7 C -0.219487 8 H 0.208742 9 C -0.219487 10 H 0.208742 11 C -0.427197 12 H 0.217620 13 H 0.214950 14 C -0.427197 15 H 0.214950 16 H 0.217620 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 H 0.000000 3 H 0.000000 4 C 0.005372 5 H 0.000000 6 H 0.000000 7 C -0.010745 8 H 0.000000 9 C -0.010745 10 H 0.000000 11 C 0.005372 12 H 0.000000 13 H 0.000000 14 C 0.005372 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.8229 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= -35.7144 YY= -44.8218 ZZ= -36.1438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1789 YY= -5.9285 ZZ= 2.7496 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4141 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4213 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2463 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8145 YYYY= -435.1965 ZZZZ= -89.1320 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4806 XXZZ= -68.2276 YYZZ= -75.9967 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288293137238D+02 E-N=-9.960043287827D+02 KE= 2.312137218042D+02 Symmetry A1 KE= 7.439088508608D+01 Symmetry A2 KE= 3.974662744591D+01 Symmetry B1 KE= 4.104603088572D+01 Symmetry B2 KE= 7.603017838644D+01 Atom 4 needs constant BL= 3.2259405700 but is 2.1400287442 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Feb-2011|0||# opt=(qst2,noe igen) freq hf/3-21g geom=connectivity||Chair TS QST2 Opt||0,1|C,0.1534 916466,0.2623335362,0.0335869955|H,-0.0304042052,-0.0753610009,1.03666 90021|H,1.1446322166,0.0669445258,-0.33083045|C,-0.9186900606,-1.40178 73447,-0.7793404961|H,-0.1341732254,-1.9178746745,-1.3004199265|H,-1.1 289466212,-1.7803960345,0.2037548377|C,-1.9380703972,-0.8059813295,-1. 4964102112|H,-1.7699363189,-0.6301131423,-2.5449222764|C,-0.5454352113 ,1.3555117056,-0.440515095|H,-0.199641549,1.8071232871,-1.3543257761|C ,-1.8514051824,1.6014062772,-0.0633038162|H,-2.1597487217,1.346830484, 0.9337639969|H,-2.3847178329,2.4242012067,-0.5013936362|C,-2.923586889 6,-0.0627146037,-0.8762313078|H,-3.6635232749,0.4393820064,-1.47098311 26|H,-3.2582911377,-0.3582045496,0.1008498326||Version=IA32W-G03RevE.0 1|State=1-A1|HF=-231.6028024|RMSD=6.844e-009|RMSF=1.899e-005|Thermal=0 .|Dipole=-0.0150746,-0.0184053,0.0575592|PG=C02V [SGV(C2H2),X(C4H8)]|| @ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 17 14:47:34 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=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=4,11=1,18=20,30=1,46=1/3; 99//99; ----------------- Chair TS QST2 Opt ----------------- Redundant internal coordinates taken from checkpoint file: H:/Comp. Labs Deuce/Mod 3/boat_TS_QST2_opt_2.chk Charge = 0 Multiplicity = 1 C,0,0.1534916466,0.2623335362,0.0335869955 H,0,-0.0304042052,-0.0753610009,1.0366690021 H,0,1.1446322166,0.0669445258,-0.33083045 C,0,-0.9186900606,-1.4017873447,-0.7793404961 H,0,-0.1341732254,-1.9178746745,-1.3004199265 H,0,-1.1289466212,-1.7803960345,0.2037548377 C,0,-1.9380703972,-0.8059813295,-1.4964102112 H,0,-1.7699363189,-0.6301131423,-2.5449222764 C,0,-0.5454352113,1.3555117056,-0.440515095 H,0,-0.199641549,1.8071232871,-1.3543257761 C,0,-1.8514051824,1.6014062772,-0.0633038162 H,0,-2.1597487217,1.346830484,0.9337639969 H,0,-2.3847178329,2.4242012067,-0.5013936362 C,0,-2.9235868896,-0.0627146037,-0.8762313078 H,0,-3.6635232749,0.4393820064,-1.4709831126 H,0,-3.2582911377,-0.3582045496,0.1008498326 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 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) 1.0743 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) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6858 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.4033 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.8561 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.0701 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 119.6342 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.3857 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.0701 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 91.4033 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 103.3857 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.6858 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 119.6342 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 118.8561 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.442 calculate D2E/DX2 analytically ! ! A14 A(4,7,14) 121.6995 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 117.442 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 117.442 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 121.6995 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.442 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 118.8561 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 119.6342 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 114.6858 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 119.6342 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 118.8561 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 114.6858 calculate D2E/DX2 analytically ! ! A25 A(9,11,14) 103.3857 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 91.4033 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 101.0701 calculate D2E/DX2 analytically ! ! A28 A(7,14,11) 103.3857 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 101.0701 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 91.4033 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.498 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 120.1368 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.498 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -124.3651 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) 124.3651 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) -120.1368 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 166.9466 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -34.4556 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) 17.3965 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) 175.9943 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -93.854 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,11) 64.7438 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) 93.854 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,14) -64.7438 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) -17.3965 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,14) -175.9943 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) -166.9466 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,14) 34.4556 calculate D2E/DX2 analytically ! ! D22 D(4,7,14,15) 175.9943 calculate D2E/DX2 analytically ! ! D23 D(4,7,14,16) -34.4556 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) 17.3965 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) 166.9466 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) 34.4556 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) -175.9943 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -166.9466 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -17.3965 calculate D2E/DX2 analytically ! ! D30 D(4,7,14,11) 64.7438 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,11) -93.854 calculate D2E/DX2 analytically ! ! D32 D(1,9,11,14) -64.7438 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,14) 93.854 calculate D2E/DX2 analytically ! ! D34 D(9,11,14,7) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,11,14,15) -124.3651 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,16) 120.1368 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,7) -120.1368 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 115.498 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,7) 124.3651 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -115.498 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 0.153492 0.262334 0.033587 2 1 0 -0.030404 -0.075361 1.036669 3 1 0 1.144632 0.066945 -0.330830 4 6 0 -0.918690 -1.401787 -0.779340 5 1 0 -0.134173 -1.917875 -1.300420 6 1 0 -1.128947 -1.780396 0.203755 7 6 0 -1.938070 -0.805981 -1.496410 8 1 0 -1.769936 -0.630113 -2.544922 9 6 0 -0.545435 1.355512 -0.440515 10 1 0 -0.199642 1.807123 -1.354326 11 6 0 -1.851405 1.601406 -0.063304 12 1 0 -2.159749 1.346830 0.933764 13 1 0 -2.384718 2.424201 -0.501394 14 6 0 -2.923587 -0.062715 -0.876231 15 1 0 -3.663523 0.439382 -1.470983 16 1 0 -3.258291 -0.358205 0.100850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074257 0.000000 3 H 1.073935 1.808595 0.000000 4 C 2.140029 2.417922 2.572087 0.000000 5 H 2.572087 2.977853 2.552441 1.073935 0.000000 6 H 2.417922 2.192644 2.977853 1.074257 1.808595 7 C 2.803002 3.254149 3.409345 1.381416 2.128089 8 H 3.338375 4.020139 3.725963 2.106509 2.425456 9 C 1.381416 2.120077 2.128089 2.803002 3.409345 10 H 2.106509 3.047826 2.425456 3.338375 3.725963 11 C 2.412906 2.708788 3.376742 3.225188 4.106663 12 H 2.708788 2.562679 3.762478 3.468408 4.444416 13 H 3.376742 3.762478 4.247595 4.106663 4.955504 14 C 3.225188 3.468408 4.106663 2.412906 3.376742 15 H 4.106663 4.444416 4.955504 3.376742 4.247595 16 H 3.468408 3.372686 4.444416 2.708788 3.762478 6 7 8 9 10 6 H 0.000000 7 C 2.120077 0.000000 8 H 3.047826 1.076372 0.000000 9 C 3.254149 2.779640 3.141757 0.000000 10 H 4.020139 3.141757 3.134241 1.076372 0.000000 11 C 3.468408 2.803002 3.338375 1.381416 2.106509 12 H 3.372686 3.254149 4.020139 2.120077 3.047826 13 H 4.444416 3.409345 3.725963 2.128089 2.425456 14 C 2.708788 1.381416 2.106509 2.803002 3.338375 15 H 3.762478 2.128089 2.425456 3.409345 3.725963 16 H 2.562679 2.120077 3.047826 3.254149 4.020139 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.073935 1.808595 0.000000 14 C 2.140029 2.417922 2.572087 0.000000 15 H 2.572087 2.977853 2.552441 1.073935 0.000000 16 H 2.417922 2.192644 2.977853 1.074257 1.808595 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 1.206453 1.070014 0.178311 2 1 0 1.281340 1.096322 1.249632 3 1 0 2.123797 1.276220 -0.340625 4 6 0 1.206453 -1.070014 0.178311 5 1 0 2.123797 -1.276220 -0.340625 6 1 0 1.281340 -1.096322 1.249632 7 6 0 0.000000 -1.389820 -0.413724 8 1 0 0.000000 -1.567121 -1.475393 9 6 0 0.000000 1.389820 -0.413724 10 1 0 0.000000 1.567121 -1.475393 11 6 0 -1.206453 1.070014 0.178311 12 1 0 -1.281340 1.096322 1.249632 13 1 0 -2.123797 1.276220 -0.340625 14 6 0 -1.206453 -1.070014 0.178311 15 1 0 -2.123797 -1.276220 -0.340625 16 1 0 -1.281340 -1.096322 1.249632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347251 3.7587057 2.3800034 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 228.8293137238 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: H:/Comp. Labs Deuce/Mod 3/boat_TS_QST2_opt_2.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) = -231.602802443 A.U. after 1 cycles Convg = 0.1250D-08 -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= 8.85D-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= 3.02D-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 -11.16864 -11.16836 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94469 -0.87856 Alpha occ. eigenvalues -- -0.77582 -0.72505 -0.66472 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54066 -0.52287 -0.50446 -0.48517 Alpha occ. eigenvalues -- -0.47659 -0.31349 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26436 0.28745 0.30576 Alpha virt. eigenvalues -- 0.31833 0.34069 0.35698 0.37643 0.38690 Alpha virt. eigenvalues -- 0.38922 0.42531 0.43032 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63309 0.84100 0.87178 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00483 1.01015 1.07040 Alpha virt. eigenvalues -- 1.08305 1.09478 1.12986 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31748 1.32582 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37349 1.40827 1.41332 Alpha virt. eigenvalues -- 1.43862 1.46676 1.47394 1.61228 1.78577 Alpha virt. eigenvalues -- 1.84875 1.86653 1.97394 2.11059 2.63473 Alpha virt. eigenvalues -- 2.69544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342055 0.395178 0.392460 0.081214 -0.009493 -0.016274 2 H 0.395178 0.477432 -0.023486 -0.016274 0.000226 -0.001574 3 H 0.392460 -0.023486 0.468351 -0.009493 -0.000080 0.000226 4 C 0.081214 -0.016274 -0.009493 5.342055 0.392460 0.395178 5 H -0.009493 0.000226 -0.000080 0.392460 0.468351 -0.023486 6 H -0.016274 -0.001574 0.000226 0.395178 -0.023486 0.477432 7 C -0.032989 -0.000076 0.000418 0.439219 -0.044240 -0.054300 8 H 0.000474 -0.000006 -0.000007 -0.043491 -0.002372 0.002375 9 C 0.439219 -0.054300 -0.044240 -0.032989 0.000418 -0.000076 10 H -0.043491 0.002375 -0.002372 0.000474 -0.000007 -0.000006 11 C -0.105755 0.000910 0.003246 -0.020010 0.000120 0.000332 12 H 0.000910 0.001744 -0.000029 0.000332 -0.000004 -0.000069 13 H 0.003246 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 14 C -0.020010 0.000332 0.000120 -0.105755 0.003246 0.000910 15 H 0.000120 -0.000004 -0.000001 0.003246 -0.000059 -0.000029 16 H 0.000332 -0.000069 -0.000004 0.000910 -0.000029 0.001744 7 8 9 10 11 12 1 C -0.032989 0.000474 0.439219 -0.043491 -0.105755 0.000910 2 H -0.000076 -0.000006 -0.054300 0.002375 0.000910 0.001744 3 H 0.000418 -0.000007 -0.044240 -0.002372 0.003246 -0.000029 4 C 0.439219 -0.043491 -0.032989 0.000474 -0.020010 0.000332 5 H -0.044240 -0.002372 0.000418 -0.000007 0.000120 -0.000004 6 H -0.054300 0.002375 -0.000076 -0.000006 0.000332 -0.000069 7 C 5.281974 0.407765 -0.086023 -0.000293 -0.032989 -0.000076 8 H 0.407765 0.469799 -0.000293 0.000041 0.000474 -0.000006 9 C -0.086023 -0.000293 5.281974 0.407765 0.439219 -0.054300 10 H -0.000293 0.000041 0.407765 0.469799 -0.043491 0.002375 11 C -0.032989 0.000474 0.439219 -0.043491 5.342055 0.395178 12 H -0.000076 -0.000006 -0.054300 0.002375 0.395178 0.477432 13 H 0.000418 -0.000007 -0.044240 -0.002372 0.392460 -0.023486 14 C 0.439219 -0.043491 -0.032989 0.000474 0.081214 -0.016274 15 H -0.044240 -0.002372 0.000418 -0.000007 -0.009493 0.000226 16 H -0.054300 0.002375 -0.000076 -0.000006 -0.016274 -0.001574 13 14 15 16 1 C 0.003246 -0.020010 0.000120 0.000332 2 H -0.000029 0.000332 -0.000004 -0.000069 3 H -0.000059 0.000120 -0.000001 -0.000004 4 C 0.000120 -0.105755 0.003246 0.000910 5 H -0.000001 0.003246 -0.000059 -0.000029 6 H -0.000004 0.000910 -0.000029 0.001744 7 C 0.000418 0.439219 -0.044240 -0.054300 8 H -0.000007 -0.043491 -0.002372 0.002375 9 C -0.044240 -0.032989 0.000418 -0.000076 10 H -0.002372 0.000474 -0.000007 -0.000006 11 C 0.392460 0.081214 -0.009493 -0.016274 12 H -0.023486 -0.016274 0.000226 -0.001574 13 H 0.468351 -0.009493 -0.000080 0.000226 14 C -0.009493 5.342055 0.392460 0.395178 15 H -0.000080 0.392460 0.468351 -0.023486 16 H 0.000226 0.395178 -0.023486 0.477432 Mulliken atomic charges: 1 1 C -0.427197 2 H 0.217620 3 H 0.214950 4 C -0.427197 5 H 0.214950 6 H 0.217620 7 C -0.219487 8 H 0.208742 9 C -0.219487 10 H 0.208742 11 C -0.427197 12 H 0.217620 13 H 0.214950 14 C -0.427197 15 H 0.214950 16 H 0.217620 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 H 0.000000 3 H 0.000000 4 C 0.005372 5 H 0.000000 6 H 0.000000 7 C -0.010745 8 H 0.000000 9 C -0.010745 10 H 0.000000 11 C 0.005372 12 H 0.000000 13 H 0.000000 14 C 0.005372 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064463 2 H 0.003671 3 H 0.004910 4 C 0.064463 5 H 0.004910 6 H 0.003671 7 C -0.168942 8 H 0.022853 9 C -0.168942 10 H 0.022853 11 C 0.064463 12 H 0.003671 13 H 0.004910 14 C 0.064463 15 H 0.004910 16 H 0.003671 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073045 2 H 0.000000 3 H 0.000000 4 C 0.073045 5 H 0.000000 6 H 0.000000 7 C -0.146089 8 H 0.000000 9 C -0.146089 10 H 0.000000 11 C 0.073045 12 H 0.000000 13 H 0.000000 14 C 0.073045 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8229 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= -35.7144 YY= -44.8218 ZZ= -36.1438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1789 YY= -5.9285 ZZ= 2.7496 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4141 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4213 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2463 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8145 YYYY= -435.1965 ZZZZ= -89.1320 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4806 XXZZ= -68.2276 YYZZ= -75.9967 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288293137238D+02 E-N=-9.960043289323D+02 KE= 2.312137218393D+02 Symmetry A1 KE= 7.439088510346D+01 Symmetry A2 KE= 3.974662744224D+01 Symmetry B1 KE= 4.104603089421D+01 Symmetry B2 KE= 7.603017839939D+01 Exact polarizability: 74.239 0.000 63.749 0.000 0.000 50.335 Approx polarizability: 74.159 0.000 59.559 0.000 0.000 47.594 Full mass-weighted force constant matrix: Low frequencies --- -839.8961 -4.2468 -0.9716 -0.0020 -0.0009 0.0262 Low frequencies --- 0.9038 155.2542 381.9532 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1573052 6.2465073 0.3269088 Diagonal vibrational hyperpolarizability: -0.0000029 0.0000315 -0.5280941 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 -- -839.8961 155.2542 381.9532 Red. masses -- 8.4528 2.2250 5.3956 Frc consts -- 3.5132 0.0316 0.4638 IR Inten -- 1.6159 0.0000 0.0607 Raman Activ -- 26.9876 0.1941 42.0922 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 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 0.06 -0.27 -0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 13 1 -0.01 0.02 -0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 6 0.06 -0.40 -0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 15 1 -0.01 -0.02 -0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 16 1 0.06 0.27 -0.03 0.22 0.12 0.17 0.00 -0.08 0.00 4 5 6 A2 B2 A1 Frequencies -- 395.2110 441.7616 459.0943 Red. masses -- 4.5465 2.1411 2.1539 Frc consts -- 0.4184 0.2462 0.2675 IR Inten -- 0.0000 12.2234 0.0033 Raman Activ -- 21.0837 18.1757 1.7879 Depolar (P) -- 0.7500 0.7500 0.1189 Depolar (U) -- 0.8571 0.8571 0.2125 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 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 0.20 0.18 0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 -0.02 -0.03 0.14 14 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 0.05 -0.07 0.05 15 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 -0.02 0.03 0.14 16 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 0.20 -0.18 0.06 7 8 9 B2 A1 A1 Frequencies -- 459.6955 494.0879 858.4257 Red. masses -- 1.7179 1.8141 1.4370 Frc consts -- 0.2139 0.2609 0.6239 IR Inten -- 2.7617 0.0417 0.1267 Raman Activ -- 0.6477 8.1942 5.1437 Depolar (P) -- 0.7500 0.1993 0.7302 Depolar (U) -- 0.8571 0.3323 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 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 -0.02 -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 -0.02 0.03 -0.09 0.05 -0.02 -0.03 0.00 -0.01 12 1 0.36 -0.09 0.05 -0.32 0.12 -0.04 0.08 -0.21 0.00 13 1 -0.04 0.03 0.28 0.03 -0.01 -0.25 -0.03 0.38 0.13 14 6 -0.09 -0.02 -0.03 -0.09 -0.05 -0.02 -0.03 0.00 -0.01 15 1 0.04 0.03 -0.28 0.03 0.01 -0.25 -0.03 -0.38 0.13 16 1 -0.36 -0.09 -0.05 -0.32 -0.12 -0.04 0.08 0.21 0.00 10 11 12 B1 B2 B1 Frequencies -- 865.3719 872.0601 886.1128 Red. masses -- 1.2604 1.4579 1.0879 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.7863 71.7964 7.5192 Raman Activ -- 1.1247 6.2546 0.6371 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 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.01 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 15 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 16 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.01 13 14 15 A2 A2 A1 Frequencies -- 981.2651 1085.2793 1105.8984 Red. masses -- 1.2295 1.0423 1.8282 Frc consts -- 0.6975 0.7233 1.3173 IR Inten -- 0.0000 0.0000 2.6447 Raman Activ -- 0.7755 3.8246 7.1462 Depolar (P) -- 0.7500 0.7500 0.0479 Depolar (U) -- 0.8571 0.8571 0.0915 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 -0.20 0.27 0.04 0.26 0.24 -0.01 0.07 0.09 0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 -0.20 0.18 0.23 14 6 -0.03 0.00 -0.07 0.01 0.01 0.02 -0.11 0.04 -0.01 15 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 -0.20 -0.18 0.23 16 1 0.20 0.27 -0.04 -0.26 0.24 0.01 0.07 -0.09 0.01 16 17 18 B1 B2 A1 Frequencies -- 1119.3061 1131.1639 1160.7132 Red. masses -- 1.0767 1.9128 1.2589 Frc consts -- 0.7948 1.4420 0.9993 IR Inten -- 0.2037 26.4734 0.1526 Raman Activ -- 0.0001 0.1133 19.2784 Depolar (P) -- 0.7500 0.7500 0.3203 Depolar (U) -- 0.8571 0.8571 0.4852 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 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 15 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 16 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 19 20 21 B2 A1 A2 Frequencies -- 1162.6145 1188.1764 1198.1771 Red. masses -- 1.2210 1.2193 1.2364 Frc consts -- 0.9724 1.0142 1.0458 IR Inten -- 31.5433 0.0000 0.0000 Raman Activ -- 2.9775 5.4372 6.9448 Depolar (P) -- 0.7500 0.1495 0.7500 Depolar (U) -- 0.8571 0.2602 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 -0.02 0.09 0.03 0.02 -0.38 -0.03 -0.02 -0.36 0.00 13 1 -0.07 -0.35 -0.02 0.06 0.03 -0.02 -0.05 -0.33 -0.04 14 6 0.02 0.03 -0.03 0.04 -0.02 -0.02 -0.01 0.07 0.00 15 1 0.07 -0.35 0.02 0.06 -0.03 -0.02 0.05 -0.33 0.04 16 1 0.02 0.09 -0.03 0.02 0.38 -0.03 0.02 -0.36 0.00 22 23 24 B2 B1 B2 Frequencies -- 1218.4867 1396.7016 1403.1258 Red. masses -- 1.2709 1.4488 2.0925 Frc consts -- 1.1117 1.6652 2.4273 IR Inten -- 20.3223 3.5463 2.1028 Raman Activ -- 3.2413 7.0403 2.6156 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 0.06 0.45 0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 13 1 -0.05 0.13 0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 6 0.03 -0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 15 1 0.05 0.13 -0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 16 1 -0.06 0.45 -0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 25 26 27 A1 A2 B1 Frequencies -- 1417.6665 1423.7908 1583.1199 Red. masses -- 1.8756 1.3465 1.3348 Frc consts -- 2.2210 1.6082 1.9711 IR Inten -- 0.1069 0.0000 10.4201 Raman Activ -- 9.9312 8.8593 0.0178 Depolar (P) -- 0.0502 0.7500 0.7500 Depolar (U) -- 0.0956 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 0.39 0.20 -0.06 0.19 0.02 -0.05 -0.15 0.01 -0.03 13 1 -0.08 -0.10 0.06 0.05 -0.01 -0.06 -0.19 -0.08 0.24 14 6 0.01 -0.01 -0.08 -0.04 0.02 0.06 -0.01 -0.02 -0.03 15 1 -0.08 0.10 0.06 -0.05 -0.01 0.06 -0.19 0.08 0.24 16 1 0.39 -0.20 -0.06 -0.19 0.02 0.05 -0.15 -0.01 -0.03 28 29 30 A2 B2 B1 Frequencies -- 1599.8282 1671.4712 1687.1524 Red. masses -- 1.1981 1.2691 1.5074 Frc consts -- 1.8067 2.0891 2.5281 IR Inten -- 0.0000 0.5778 0.0561 Raman Activ -- 9.3296 3.5398 23.4235 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 -0.26 0.05 -0.04 -0.32 0.04 -0.06 0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 -0.16 -0.03 0.33 0.08 -0.06 -0.27 14 6 -0.01 0.00 0.03 -0.06 0.01 0.04 -0.07 -0.02 0.02 15 1 0.19 -0.03 -0.30 0.16 -0.03 -0.33 0.08 0.06 -0.27 16 1 0.26 0.05 0.04 0.32 0.04 0.06 0.34 0.09 0.05 31 32 33 A1 A2 B2 Frequencies -- 1687.1777 1747.7166 3301.9728 Red. masses -- 1.2401 2.8569 1.0709 Frc consts -- 2.0799 5.1414 6.8791 IR Inten -- 8.4476 0.0000 0.3774 Raman Activ -- 10.5427 22.2475 20.6174 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 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 15 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 16 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.19 34 35 36 A2 A1 B2 Frequencies -- 3302.7870 3307.2721 3308.8943 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8060 6.9701 6.9376 IR Inten -- 0.0000 27.4809 31.1111 Raman Activ -- 26.9544 77.5727 2.1858 Depolar (P) -- 0.7500 0.7012 0.7500 Depolar (U) -- 0.8571 0.8244 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 -0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 -0.17 0.03 -0.10 14 6 -0.03 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.02 15 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 0.17 0.03 0.10 16 1 0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 -0.35 37 38 39 B1 A1 A2 Frequencies -- 3317.4216 3324.5517 3379.7275 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8453 6.9314 7.5042 IR Inten -- 30.9261 1.1170 0.0000 Raman Activ -- 0.2633 361.9192 23.5047 Depolar (P) -- 0.7500 0.0786 0.7500 Depolar (U) -- 0.8571 0.1457 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 0.02 0.00 -0.36 0.02 0.00 -0.36 -0.03 0.00 0.30 13 1 0.29 -0.06 0.17 0.26 -0.05 0.15 0.34 -0.07 0.19 14 6 -0.03 -0.01 0.02 -0.03 0.00 0.02 0.03 0.01 0.04 15 1 0.29 0.06 0.17 0.26 0.05 0.15 -0.34 -0.07 -0.19 16 1 0.02 0.00 -0.36 0.02 0.00 -0.36 0.03 0.00 -0.30 40 41 42 B2 B1 A1 Frequencies -- 3383.8276 3396.7548 3403.5761 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5727 7.6026 IR Inten -- 1.5884 12.5718 40.1177 Raman Activ -- 36.0989 92.1918 97.7642 Depolar (P) -- 0.7500 0.7500 0.6028 Depolar (U) -- 0.8571 0.8571 0.7522 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 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 15 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 16 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 ------------------- - 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 -- 397.98250 480.14964 758.29355 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) 0.21763 0.18039 0.11422 Rotational constants (GHZ): 4.53473 3.75871 2.38000 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.1 (Joules/Mol) 95.30189 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.38 549.54 568.62 635.60 660.53 (Kelvin) 661.40 710.88 1235.08 1245.08 1254.70 1274.92 1411.82 1561.47 1591.14 1610.43 1627.49 1670.01 1672.74 1709.52 1723.91 1753.13 2009.54 2018.78 2039.70 2048.51 2277.75 2301.79 2404.87 2427.43 2427.47 2514.57 4750.80 4751.97 4758.42 4760.76 4773.02 4783.28 4862.67 4868.57 4887.17 4896.98 Zero-point correction= 0.151873 (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= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 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 8.943 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 0.128948D-56 -56.889586 -130.993113 Total V=0 0.927058D+13 12.967107 29.857867 Vib (Bot) 0.647532D-69 -69.188739 -159.312958 Vib (Bot) 1 0.130403D+01 0.115288 0.265461 Vib (Bot) 2 0.472724D+00 -0.325393 -0.749244 Vib (Bot) 3 0.452566D+00 -0.344318 -0.792822 Vib (Bot) 4 0.390773D+00 -0.408075 -0.939628 Vib (Bot) 5 0.370764D+00 -0.430903 -0.992191 Vib (Bot) 6 0.370095D+00 -0.431687 -0.993996 Vib (Bot) 7 0.334381D+00 -0.475759 -1.095475 Vib (V=0) 0.465537D+01 0.667954 1.538021 Vib (V=0) 1 0.189660D+01 0.277976 0.640064 Vib (V=0) 2 0.118809D+01 0.074849 0.172347 Vib (V=0) 3 0.117440D+01 0.069816 0.160758 Vib (V=0) 4 0.113459D+01 0.054839 0.126271 Vib (V=0) 5 0.112247D+01 0.050174 0.115529 Vib (V=0) 6 0.112207D+01 0.050020 0.115175 Vib (V=0) 7 0.110151D+01 0.041987 0.096679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681327D+05 4.833355 11.129212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000618 -0.000017948 0.000033878 2 1 -0.000009776 -0.000012634 -0.000010003 3 1 0.000002110 -0.000000033 0.000005602 4 6 0.000000782 -0.000015776 0.000034939 5 1 -0.000001056 -0.000004947 0.000003202 6 1 0.000008784 0.000016172 0.000004069 7 6 0.000014896 0.000017539 -0.000065834 8 1 0.000003834 0.000005393 -0.000004800 9 6 0.000018810 0.000023615 -0.000062866 10 1 -0.000000466 -0.000001281 -0.000008060 11 6 -0.000018578 -0.000005952 0.000033010 12 1 -0.000007261 -0.000014313 -0.000009882 13 1 -0.000001207 0.000002183 0.000005442 14 6 -0.000017178 -0.000003780 0.000034071 15 1 -0.000004373 -0.000002731 0.000003041 16 1 0.000011298 0.000014493 0.000004190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065834 RMS 0.000018988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043690 RMS 0.000011534 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 0.00916 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 0.06622 0.06645 0.06910 0.07536 Eigenvalues --- 0.08517 0.08740 0.10151 0.13074 0.13199 Eigenvalues --- 0.14249 0.16304 0.22096 0.38570 0.38611 Eigenvalues --- 0.38963 0.39086 0.39272 0.39608 0.39767 Eigenvalues --- 0.39802 0.39880 0.40182 0.40264 0.48027 Eigenvalues --- 0.48516 0.577821000.000001000.000001000.00000 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 0.55524 -0.14994 -0.00161 R6 R7 R8 R9 R10 1 -0.00366 -0.14994 0.00000 0.14994 0.00000 R11 R12 R13 R14 R15 1 0.14994 0.00366 0.00161 0.00161 0.00366 R16 A1 A2 A3 A4 1 -0.55524 0.01237 -0.10165 0.04816 -0.00082 A5 A6 A7 A8 A9 1 0.04025 -0.09565 -0.00082 -0.10165 -0.09565 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 -0.04816 A20 A21 A22 A23 A24 1 -0.04025 -0.01237 -0.04025 -0.04816 -0.01237 A25 A26 A27 A28 A29 1 0.09565 0.10165 0.00082 0.09565 0.00082 A30 D1 D2 D3 D4 1 0.10165 0.01063 0.00000 0.00481 0.00000 D5 D6 D7 D8 D9 1 -0.01063 -0.00581 0.00581 -0.00481 0.00000 D10 D11 D12 D13 D14 1 0.11745 0.11375 -0.09361 -0.09732 -0.04454 D15 D16 D17 D18 D19 1 -0.04825 0.04454 0.04825 0.09361 0.09732 D20 D21 D22 D23 D24 1 -0.11745 -0.11375 0.09732 -0.11375 0.09361 D25 D26 D27 D28 D29 1 -0.11745 0.11375 -0.09732 0.11745 -0.09361 D30 D31 D32 D33 D34 1 0.04825 0.04454 -0.04825 -0.04454 0.00000 D35 D36 D37 D38 D39 1 0.00581 -0.00481 0.00481 0.01063 0.00000 D40 D41 D42 1 -0.00581 0.00000 -0.01063 Angle between quadratic step and forces= 49.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020678 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04407 -0.00002 0.00000 -0.00009 -0.00009 4.04398 R4 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R7 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R8 2.03405 0.00001 0.00000 0.00000 0.00000 2.03404 R9 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R10 2.03405 0.00001 0.00000 0.00000 0.00000 2.03404 R11 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R12 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R13 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R14 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R15 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R16 4.04407 -0.00002 0.00000 -0.00009 -0.00009 4.04398 A1 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A2 1.59529 -0.00001 0.00000 -0.00016 -0.00016 1.59512 A3 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A4 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A5 2.08801 0.00000 0.00000 0.00009 0.00009 2.08810 A6 1.80442 0.00001 0.00000 0.00000 0.00000 1.80442 A7 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A8 1.59529 -0.00001 0.00000 -0.00016 -0.00016 1.59512 A9 1.80442 0.00001 0.00000 0.00000 0.00000 1.80442 A10 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A11 2.08801 0.00000 0.00000 0.00009 0.00009 2.08810 A12 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A13 2.04975 0.00002 0.00000 0.00014 0.00014 2.04989 A14 2.12406 -0.00004 0.00000 -0.00027 -0.00027 2.12379 A15 2.04975 0.00002 0.00000 0.00014 0.00014 2.04989 A16 2.04975 0.00002 0.00000 0.00014 0.00014 2.04989 A17 2.12406 -0.00004 0.00000 -0.00027 -0.00027 2.12379 A18 2.04975 0.00002 0.00000 0.00014 0.00014 2.04989 A19 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A20 2.08801 0.00000 0.00000 0.00009 0.00009 2.08810 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.08801 0.00000 0.00000 0.00009 0.00009 2.08810 A23 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A24 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A25 1.80442 0.00001 0.00000 0.00000 0.00000 1.80442 A26 1.59529 -0.00001 0.00000 -0.00016 -0.00016 1.59512 A27 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A28 1.80442 0.00001 0.00000 0.00000 0.00000 1.80442 A29 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A30 1.59529 -0.00001 0.00000 -0.00016 -0.00016 1.59512 D1 -2.01582 0.00000 0.00000 0.00002 0.00002 -2.01580 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09678 0.00000 0.00000 -0.00009 -0.00009 2.09669 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.01582 0.00000 0.00000 -0.00002 -0.00002 2.01580 D6 -2.17058 0.00000 0.00000 -0.00012 -0.00012 -2.17070 D7 2.17058 0.00000 0.00000 0.00012 0.00012 2.17070 D8 -2.09678 0.00000 0.00000 0.00009 0.00009 -2.09669 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.91377 0.00001 0.00000 0.00027 0.00027 2.91404 D11 -0.60136 0.00001 0.00000 0.00037 0.00037 -0.60100 D12 0.30363 0.00000 0.00000 0.00016 0.00016 0.30379 D13 3.07168 0.00001 0.00000 0.00026 0.00026 3.07194 D14 -1.63806 0.00000 0.00000 0.00006 0.00006 -1.63801 D15 1.12999 0.00000 0.00000 0.00016 0.00016 1.13015 D16 1.63806 0.00000 0.00000 -0.00006 -0.00006 1.63801 D17 -1.12999 0.00000 0.00000 -0.00016 -0.00016 -1.13015 D18 -0.30363 0.00000 0.00000 -0.00016 -0.00016 -0.30379 D19 -3.07168 -0.00001 0.00000 -0.00026 -0.00026 -3.07194 D20 -2.91377 -0.00001 0.00000 -0.00027 -0.00027 -2.91404 D21 0.60136 -0.00001 0.00000 -0.00037 -0.00037 0.60100 D22 3.07168 0.00001 0.00000 0.00026 0.00026 3.07194 D23 -0.60136 0.00001 0.00000 0.00037 0.00037 -0.60100 D24 0.30363 0.00000 0.00000 0.00016 0.00016 0.30379 D25 2.91377 0.00001 0.00000 0.00027 0.00027 2.91404 D26 0.60136 -0.00001 0.00000 -0.00037 -0.00037 0.60100 D27 -3.07168 -0.00001 0.00000 -0.00026 -0.00026 -3.07194 D28 -2.91377 -0.00001 0.00000 -0.00027 -0.00027 -2.91404 D29 -0.30363 0.00000 0.00000 -0.00016 -0.00016 -0.30379 D30 1.12999 0.00000 0.00000 0.00016 0.00016 1.13015 D31 -1.63806 0.00000 0.00000 0.00006 0.00006 -1.63801 D32 -1.12999 0.00000 0.00000 -0.00016 -0.00016 -1.13015 D33 1.63806 0.00000 0.00000 -0.00006 -0.00006 1.63801 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.17058 0.00000 0.00000 -0.00012 -0.00012 -2.17070 D36 2.09678 0.00000 0.00000 -0.00009 -0.00009 2.09669 D37 -2.09678 0.00000 0.00000 0.00009 0.00009 -2.09669 D38 2.01582 0.00000 0.00000 -0.00002 -0.00002 2.01580 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.17058 0.00000 0.00000 0.00012 0.00012 2.17070 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.01582 0.00000 0.00000 0.00002 0.00002 -2.01580 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-4.739077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -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) 1.0743 -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) 1.0743 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0739 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0743 -DE/DX = 0.0 ! ! R16 R(11,14) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6858 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.4033 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8561 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0701 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6342 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3857 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0701 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.4033 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3857 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6858 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6342 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8561 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.442 -DE/DX = 0.0 ! ! A14 A(4,7,14) 121.6995 -DE/DX = 0.0 ! ! A15 A(8,7,14) 117.442 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.442 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.6995 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.442 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.8561 -DE/DX = 0.0 ! ! A20 A(9,11,13) 119.6342 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.6858 -DE/DX = 0.0 ! ! A22 A(7,14,15) 119.6342 -DE/DX = 0.0 ! ! A23 A(7,14,16) 118.8561 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6858 -DE/DX = 0.0 ! ! A25 A(9,11,14) 103.3857 -DE/DX = 0.0 ! ! A26 A(12,11,14) 91.4033 -DE/DX = 0.0 ! ! A27 A(13,11,14) 101.0701 -DE/DX = 0.0 ! ! A28 A(7,14,11) 103.3857 -DE/DX = 0.0 ! ! A29 A(11,14,15) 101.0701 -DE/DX = 0.0 ! ! A30 A(11,14,16) 91.4033 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.498 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 120.1368 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.498 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -124.3651 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 124.3651 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -120.1368 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 166.9466 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -34.4556 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 17.3965 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 175.9943 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -93.854 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 64.7438 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 93.854 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -64.7438 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -17.3965 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -175.9943 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -166.9466 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 34.4556 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 175.9943 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -34.4556 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 17.3965 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 166.9466 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 34.4556 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -175.9943 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -166.9466 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -17.3965 -DE/DX = 0.0 ! ! D30 D(4,7,14,11) 64.7438 -DE/DX = 0.0 ! ! D31 D(8,7,14,11) -93.854 -DE/DX = 0.0 ! ! D32 D(1,9,11,14) -64.7438 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) 93.854 -DE/DX = 0.0 ! ! D34 D(9,11,14,7) 0.0 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) -124.3651 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) 120.1368 -DE/DX = 0.0 ! ! D37 D(12,11,14,7) -120.1368 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 115.498 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 0.0 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) 124.3651 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -115.498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Chair TS QST2 Opt||0,1 |C,0.1534916466,0.2623335362,0.0335869955|H,-0.0304042052,-0.075361000 9,1.0366690021|H,1.1446322166,0.0669445258,-0.33083045|C,-0.9186900606 ,-1.4017873447,-0.7793404961|H,-0.1341732254,-1.9178746745,-1.30041992 65|H,-1.1289466212,-1.7803960345,0.2037548377|C,-1.9380703972,-0.80598 13295,-1.4964102112|H,-1.7699363189,-0.6301131423,-2.5449222764|C,-0.5 454352113,1.3555117056,-0.440515095|H,-0.199641549,1.8071232871,-1.354 3257761|C,-1.8514051824,1.6014062772,-0.0633038162|H,-2.1597487217,1.3 46830484,0.9337639969|H,-2.3847178329,2.4242012067,-0.5013936362|C,-2. 9235868896,-0.0627146037,-0.8762313078|H,-3.6635232749,0.4393820064,-1 .4709831126|H,-3.2582911377,-0.3582045496,0.1008498326||Version=IA32W- G03RevE.01|State=1-A1|HF=-231.6028024|RMSD=1.250e-009|RMSF=1.899e-005| ZeroPoint=0.1518732|Thermal=0.1575027|Dipole=-0.0150746,-0.0184053,0.0 575591|DipoleDeriv=0.082896,-0.0418372,-0.0625037,0.0391526,-0.0048765 ,-0.0198624,0.0847905,0.1403831,0.1153708,0.0120513,0.0123041,0.051917 4,-0.0002607,0.0765414,0.0484221,-0.0171641,0.0474904,-0.0775788,-0.11 91284,0.0279729,0.0207021,-0.0039864,0.0910022,0.0096587,0.021415,0.00 91597,0.0428562,0.0668734,0.0666971,0.0074431,-0.0169426,0.1151119,0.0 650252,-0.1344266,-0.0987151,0.011405,0.0202101,0.0708077,0.0505974,0. 0929324,-0.0277516,-0.0344299,0.0700165,-0.0469018,0.0222715,0.0554059 ,-0.0053649,0.0500038,0.0440311,0.0134221,0.0280147,0.043689,0.0775236 ,-0.057814,-0.2149069,-0.2257511,-0.163693,-0.2151977,-0.4109714,-0.23 12591,-0.0178407,-0.0128852,0.1190511,0.0727692,0.0544041,0.0653507,0. 0502184,0.1209961,0.0859207,0.0075023,-0.0006914,-0.1252063,-0.1524662 ,-0.1286226,-0.1133777,-0.1391759,-0.2926451,-0.1690053,-0.2592298,-0. 3873793,-0.0617159,0.0442399,0.010662,0.0511534,0.0148477,0.0669325,0. 0706403,0.1090017,0.1572524,-0.0426134,0.0024793,-0.0003355,-0.002041, -0.0638062,0.0720439,-0.0678169,0.0927882,0.1344514,0.1188671,0.057254 ,0.0220344,0.0330082,0.0314177,0.0287199,0.0640415,0.0581185,-0.000861 7,-0.07496,0.0518039,0.0649522,-0.0012778,0.0968069,-0.0772678,0.03472 73,-0.0034362,0.0330622,0.0401938,0.0890276,0.0064345,0.0622284,0.0725 551,0.0857029,0.0334744,-0.0380253,-0.165299,0.0186597,-0.0700085,0.04 63132,-0.0594343,0.024293,0.0746984,0.0328312,-0.0774079,0.0474674,0.0 100401,0.0014995,0.0193292,0.0099231,-0.0268854,0.0683411,0.0496174,0. 060209,0.0659433,-0.0588267|Polar=70.2056381,-5.7967415,65.808307,3.35 03693,3.4295079,52.3095318|PolarDeriv=4.4298581,2.4654379,0.7430726,4. 7188244,-0.3819448,2.0924344,-1.6967459,-1.2214301,7.848807,5.5895021, -0.8849749,2.4168202,6.4381162,0.4772053,0.9624632,3.5719016,2.1376243 ,-1.8098134,1.0949214,-0.5860605,-0.7677372,0.827175,0.117921,-0.27879 48,-0.7367689,0.4370031,-1.4795312,-1.1351406,1.6869012,-0.9581561,0.6 096141,-0.5218057,-0.0152001,1.3025505,-1.4176196,7.1327072,9.8856942, -0.9291617,-0.1169188,-1.0336776,-0.1326911,0.1462451,-1.1841857,1.712 5781,-0.7757252,-0.596526,-0.3389665,-0.6322516,-2.0721531,-0.0243086, -0.485709,1.5676352,-0.4789675,-0.3467172,-3.9268669,-0.6225894,-2.190 9063,-4.5478639,1.7521295,0.9308776,0.1258117,0.5648969,-11.917795,-2. 9083328,-0.858692,1.033858,0.0587974,-1.7548299,-0.8186144,-3.7344239, 3.4543533,-3.0907285,4.0482597,-2.9933075,3.2187948,-1.5621641,1.08858 5,0.7957357,-1.2096286,2.9939614,-3.4403763,1.2216929,-1.5797295,-0.81 69897,-1.2541588,1.4184834,-1.2522698,1.8701314,-2.3520663,-1.8025112, -0.005637,-1.294397,0.2556779,1.3942743,0.6035573,-0.6936653,-0.099739 9,0.2546511,-2.6939338,0.9359063,2.2244687,-1.1444287,0.2594024,-0.003 0257,2.8717722,0.2046407,-3.1901214,4.2229033,4.4859388,-0.390212,-4.4 561547,4.3707056,-4.4785247,-1.9962648,-0.5382198,-4.3261412,1.3333517 ,-4.4594455,-0.0839111,-3.8479302,-1.5530086,-0.0914144,-2.3565314,-1. 9199798,-3.0939964,2.4096029,-0.1344401,0.1162275,0.1105417,-1.390542, 0.053088,1.3529057,-0.1583904,0.361994,-0.0966998,-0.062884,-1.2979914 ,1.5770212,-0.2485144,0.230594,-0.0862118,-0.0112733,-0.5339167,-8.895 873,-5.968478,-0.3024705,8.9250428,1.5223059,-0.3524444,-0.9861667,4.9 993538,5.4288648,-0.4678009,-0.0981299,1.6325555,-1.4739744,-2.5604927 ,2.9951182,0.495836,-1.2098675,-1.3639987,3.5496416,1.7672711,1.116423 ,0.7037405,-1.4487354,-0.8344283,0.674266,0.7627267,0.9028431,2.575442 4,-0.7389393,-1.9620688,0.8027771,-1.0836783,-1.5914298,-2.1610357,2.2 478457,3.0911721,-4.6087902,7.0660405,1.9944529,-3.3685865,-1.6644264, 2.9265097,1.0653583,2.8642469,0.7645014,5.5423262,-3.1240521,5.8574389 ,1.8337688,1.6766759,-1.7326244,5.86612,0.9360435,3.588473,-2.0729797, -1.8170258,0.627869,-0.7235267,1.9730744,-0.7035894,-0.921129,-0.76576 04,-1.0144767,0.2273141,0.5091307,0.5315254,-0.2916318,0.6293445,-0.64 73801,0.1614673,-2.1039892,0.8511732,6.7666812,-2.5740062,2.8124341,-2 .7673176,-0.3700123,-0.0457617,-0.6311774,0.9965778,-3.2186918,6.98297 6,0.3905074,-1.668087,0.0395763,-0.7781383,0.7426506,-2.2426197,-1.120 2971,1.4314577,-0.6516167,-8.7978929,-3.4995792,0.3833742,-1.7818732,- 1.5151092,0.7250702,-6.3048966,-0.953197,-4.7225021,2.970754,-4.315842 9,1.9407313,-0.3912199,-1.3861429,-1.2766822,4.6409505,-2.1905746,-2.3 035784,-6.4288502,1.9072115,-0.0582836,-2.6493123,0.9052694,-1.3376021 ,2.8269188,-1.5814342,1.808983,0.8471094,-0.8806567,0.5083981,-2.42961 25,1.0191269,-0.2623342,-3.156266,0.9087775,-2.3847912,-3.1247874,-0.4 222781,0.1091867,1.6422481,0.9974342,-0.9380935,0.1187,-1.1059226,-0.7 248356,0.6588475,1.9380306,-0.9875905,2.699028,0.8697829,0.5995498,-3. 0856027,-0.8417714,3.8858671|HyperPolar=22.1265916,2.6147566,-2.895990 7,17.9712342,-25.1164836,15.5393826,-15.1193996,-13.095404,-13.0952416 ,16.8100343|PG=C02V [SGV(C2H2),X(C4H8)]|NImag=1||0.64713477,-0.2400493 1,0.32885342,-0.11041461,-0.23718077,0.59812254,-0.07283479,0.00395085 ,0.05666593,0.06814672,-0.00526817,-0.06576210,0.09182919,0.01139186,0 .09046352,0.05687395,0.11013983,-0.32706687,-0.06021336,-0.10782322,0. 34490393,-0.32391219,0.06766798,0.10458874,-0.00207182,0.00098943,0.00 005724,0.34118502,0.05085296,-0.05598964,-0.00559808,-0.01068917,0.003 05118,0.00338536,-0.06587215,0.06409063,0.10394131,-0.00332461,-0.0982 1162,0.03087583,-0.00643298,-0.00727869,-0.11207488,0.01099660,0.09594 047,0.00030643,0.11616726,0.01813982,-0.00864576,-0.01153727,-0.005463 95,-0.00767703,-0.01261435,-0.00994720,0.53424552,0.01402880,0.0495620 4,0.00957730,-0.00589904,-0.00933651,-0.00348883,-0.00077137,-0.003248 28,-0.00166858,-0.31201055,0.37742077,0.01683624,0.08499535,-0.0052599 6,-0.01195721,-0.01620424,-0.01209885,-0.00012280,-0.00154357,-0.00268 239,-0.11079335,-0.15948235,0.66244445,0.00188540,-0.00949020,-0.00383 241,0.00012195,0.00011814,-0.00022838,0.00120195,0.00017224,0.00033188 ,-0.21670601,0.11549975,0.11185831,0.23754674,0.00469142,-0.01295628,- 0.00543300,-0.00026668,-0.00021861,-0.00025012,-0.00011826,0.00101212, 0.00084373,0.12870984,-0.11916712,-0.06144345,-0.12781039,0.12148577,0 .00120465,-0.00222354,-0.00253682,-0.00009254,-0.00029355,0.00010705,- 0.00047296,-0.00018520,0.00060937,0.11988531,-0.06847152,-0.14224032,- 0.12086875,0.07234695,0.14218360,-0.00533850,-0.01311908,0.00210087,0. 00068020,-0.00069031,0.00017374,-0.00012976,-0.00015495,0.00000136,-0. 06648316,-0.00837963,0.07155292,-0.00271935,-0.01037791,0.02247987,0.0 7182164,-0.00810418,-0.02318129,0.00432616,0.00018587,0.00039961,0.000 70751,-0.00033193,-0.00013739,-0.00019284,0.00502560,-0.08422418,0.115 26529,0.00325822,0.00861552,-0.01698207,0.01323311,0.08732630,-0.00311 638,-0.00921137,-0.00156133,-0.00147133,-0.00251009,0.00249754,-0.0002 8827,0.00003785,0.00027754,0.06277542,0.10247591,-0.31495642,0.0014773 9,0.00658755,-0.01219551,-0.05917478,-0.10913984,0.34436624,-0.0246021 1,-0.11502413,-0.02192920,0.00671161,0.00858504,0.00485133,0.00256878, 0.00427026,0.00397506,-0.18955606,0.16451495,-0.05033621,-0.02109013,0 .00078496,-0.01872173,0.00333149,-0.01745514,0.00122375,0.58171658,0.0 0407358,0.05626749,0.00461244,-0.00419927,-0.00479363,-0.00311171,-0.0 0164550,-0.00271393,-0.00286112,0.08668382,-0.16810775,0.05544271,0.01 624485,0.00101897,0.01439898,0.01570046,0.00690825,0.00913360,-0.23168 069,0.38252482,-0.00429356,-0.01534845,-0.00657581,0.00060178,0.001221 60,0.00160206,0.00075594,0.00109512,0.00097870,-0.10444921,0.09646328, -0.21278112,0.01893376,-0.00994624,0.01506090,-0.03153507,0.01175559,- 0.01947366,-0.04596864,-0.06677014,0.76264104,0.00014789,-0.00036689,0 .00062357,0.00022580,0.00036216,0.00015782,-0.00005237,-0.00004204,-0. 00000205,0.00705870,0.00937419,-0.03090655,-0.00053830,-0.00262433,-0. 00019126,-0.00179798,0.00454908,-0.00130706,-0.07269577,0.00195330,0.0 5010669,0.07002469,0.00000349,0.00142634,0.00072247,0.00016828,0.00016 939,-0.00029788,-0.00001821,-0.00017824,-0.00005996,-0.00405380,0.0007 8992,0.01747817,-0.00320438,-0.00352676,-0.00126628,0.00571009,0.00478 824,0.00391235,0.00153133,-0.06527872,0.05538392,-0.01165968,0.0538699 4,-0.00005171,0.00038863,0.00042650,0.00006947,0.00002528,0.00011143,- 0.00019440,-0.00012399,-0.00010495,0.00577733,0.00422177,-0.01739974,- 0.00108361,-0.00077827,0.00121069,-0.00217470,0.00177076,0.00034900,0. 04427494,0.04665246,-0.34297341,-0.05125049,-0.05539618,0.37022861,-0. 20297526,0.05079266,-0.04853329,0.01482073,0.00223591,0.01105876,-0.00 775650,0.03847637,-0.00913190,0.07194553,0.03779086,0.05299427,-0.0033 0791,-0.00483869,-0.00039560,-0.00430991,-0.00905444,-0.00387837,-0.08 631202,0.04178225,-0.00725482,-0.00000335,0.00116392,0.00038210,0.6446 0399,0.15374477,-0.20820365,0.12487823,-0.00099967,-0.01612691,-0.0017 8408,-0.00403469,-0.00407670,-0.00178362,-0.06495208,-0.04626529,-0.04 505148,0.00277746,0.00416982,0.00062437,0.00420031,0.00741585,0.002677 63,0.04115347,-0.05312468,-0.00237459,0.00121270,0.00109967,0.00063924 ,-0.14448609,0.50169783,-0.04584473,0.11699008,-0.15926601,-0.01743085 ,0.03505588,-0.00792772,0.00858832,-0.01311659,0.00682294,0.00187921,- 0.00352006,-0.00059068,-0.00065733,-0.00108918,-0.00002837,-0.00059184 ,-0.00103520,0.00041411,-0.01594470,-0.01538534,0.00273188,0.00105619, 0.00164851,0.00016583,-0.14218909,-0.22400735,0.58058062,0.00884376,0. 00922687,-0.01907381,0.00087662,0.00623145,0.00025711,-0.00020242,-0.0 0267618,-0.00172546,0.00132660,0.00047636,0.00052237,-0.00013035,-0.00 013357,-0.00006027,-0.00015477,-0.00013145,0.00018514,0.00017458,0.001 41062,0.00010985,-0.00017674,-0.00052610,-0.00034462,-0.09633059,-0.03 123879,0.08043722,0.09932862,-0.00793852,-0.00976834,0.03079759,0.0051 0292,0.00001400,0.00273228,-0.00155059,-0.00184954,-0.00278885,0.00048 474,0.00064257,-0.00045682,-0.00006125,-0.00019926,-0.00009120,0.00018 168,0.00034085,0.00020255,0.00145940,0.00143685,0.00019436,-0.00052363 ,-0.00066317,-0.00051355,-0.03081682,-0.11006721,0.10574652,0.02897078 ,0.10940152,0.00686913,0.00370396,-0.00862653,0.00105826,0.00491672,0. 00244864,-0.00194986,-0.00255734,-0.00080242,0.00042230,0.00037657,0.0 0003156,-0.00006474,0.00009963,-0.00000596,0.00002939,0.00003666,0.000 32053,0.00078394,0.00120364,-0.00034929,-0.00031053,-0.00046252,0.0001 9135,0.08626897,0.11447798,-0.27455011,-0.09608677,-0.12866471,0.28539 310,-0.02395568,0.12297766,0.01410582,-0.00685592,-0.01114272,-0.00512 006,-0.00187695,-0.00139869,-0.00446111,-0.08584101,-0.03447347,-0.058 14457,0.00431005,0.00601375,0.00068049,0.00534137,0.01003112,0.0039657 8,0.08322029,-0.06916601,-0.00345629,0.00131027,0.00009937,0.00043405, -0.29634385,0.02410844,0.11550206,-0.00995012,0.00288904,0.00058494,0. 56839878,0.03914992,0.04359666,-0.00696939,-0.00523416,-0.00569807,-0. 00451589,0.00329400,-0.00403307,0.00219750,-0.04061587,-0.01670729,-0. 03233324,0.00153283,0.00248450,-0.00012349,0.00188736,0.00411003,0.001 94527,0.05009362,-0.05319672,-0.00444772,0.00052092,0.00025081,0.00014 462,0.12713509,-0.13095762,0.00990207,-0.01356928,0.00660929,0.0061928 9,-0.27664646,0.41286346,-0.01611076,0.01726344,0.01373076,-0.00269388 ,-0.00335084,-0.00067968,-0.00067881,0.00528593,0.00088974,-0.01507121 ,-0.00319630,-0.00716982,0.00078981,0.00153864,-0.00009186,0.00034601, 0.00093335,0.00009878,0.01641704,-0.02105826,-0.00493401,0.00046609,0. 00086980,0.00043965,0.11922083,0.00355640,-0.14314346,0.03629984,-0.00 626989,-0.00621030,-0.16688328,-0.20377533,0.59284850,0.00019346,-0.00 798127,-0.00165580,0.00048460,0.00146054,-0.00080671,0.00003528,-0.000 27689,-0.00050965,0.00428046,0.00100317,0.00317257,-0.00023414,-0.0003 6260,-0.00006858,-0.00031470,-0.00057286,-0.00023845,-0.00438210,0.003 67751,0.00033530,0.00001357,0.00026156,-0.00002140,-0.01424624,-0.0077 4330,0.03901715,-0.00426798,0.00434188,0.00350099,-0.07703297,-0.00530 733,0.08029034,0.09056971,-0.00227763,-0.01292895,-0.00338822,0.001452 17,0.00167465,0.00029340,-0.00002394,0.00029774,0.00044671,0.00829485, 0.00249211,0.00606809,-0.00040340,-0.00059225,0.00004955,-0.00059186,- 0.00163851,-0.00060333,-0.00916533,0.00674976,0.00018368,0.00005068,0. 00040979,0.00006407,-0.01215703,0.01095675,-0.00427958,0.00303552,0.00 495182,0.00296472,0.00511310,-0.06463944,0.07641661,0.01816284,0.07141 612,-0.00206186,-0.00646369,-0.00049818,0.00053071,-0.00059947,0.00024 578,0.00021913,0.00040150,0.00066740,0.00448850,0.00101367,0.00277761, -0.00029167,-0.00040265,0.00003335,-0.00037543,-0.00084311,-0.00016539 ,-0.00472324,0.00330574,0.00115238,-0.00034471,0.00003542,0.00008325,- 0.00575498,0.00818172,-0.00594443,0.00184437,0.00146932,0.00265542,0.0 9668643,0.08296610,-0.32399135,-0.09459590,-0.08380810,0.34152835,-0.0 0495527,-0.00199620,0.00484797,0.00030739,-0.00010822,0.00026850,-0.00 073913,0.00138254,-0.00042794,0.00292877,0.00055133,0.00165963,-0.0001 7236,-0.00024591,-0.00010143,-0.00021088,-0.00028021,-0.00008814,-0.00 262432,0.00186725,0.00039973,-0.00013217,-0.00007765,-0.00003880,-0.01 575445,0.03449816,-0.01847091,0.00011403,-0.00252536,-0.00144692,-0.13 080645,0.11925870,-0.05265116,0.00664240,-0.00900339,0.00444489,0.1436 3401,0.00230669,-0.00160136,0.00167429,0.00011444,-0.00002872,0.000396 22,0.00009876,-0.00010049,0.00059193,0.00440848,0.00138529,0.00229057, -0.00025931,-0.00043625,-0.00015016,-0.00033176,-0.00043887,-0.0001634 5,-0.00414996,0.00288037,0.00075849,-0.00004105,-0.00010360,-0.0002304 4,-0.00790934,0.00473605,0.00245646,-0.00140885,-0.00218611,-0.0028217 9,0.13614235,-0.23355491,0.10977741,0.00335593,-0.00354269,0.00141487, -0.13483301,0.24433459,0.00324307,-0.00330315,0.00153634,0.00057880,-0 .00027556,0.00072175,0.00059547,-0.00002957,0.00092302,0.00443517,0.00 176898,0.00238863,-0.00019549,-0.00031619,-0.00002737,-0.00031467,-0.0 0061284,-0.00014329,-0.00422147,0.00261549,0.00057750,-0.00005468,-0.0 0003026,-0.00009979,0.00068068,-0.00673343,0.00600814,-0.00179677,-0.0 0277811,-0.00078229,-0.05105526,0.10892400,-0.11375210,-0.01696586,0.0 2531889,-0.00939905,0.06221320,-0.11511976,0.11324752,0.00000699,0.005 40152,0.00303944,-0.00075387,-0.00137401,-0.00095189,-0.00022325,-0.00 088424,-0.00019302,-0.03695677,0.01968229,0.00673207,-0.00032682,0.004 96009,-0.00206145,0.00024430,-0.00207687,0.00013188,-0.27291925,0.1423 2857,0.11876415,-0.00222454,0.00794802,0.00235945,-0.01499704,-0.00229 349,-0.00483669,0.00043045,0.00008373,0.00021004,-0.00848077,0.0092763 3,0.00130064,-0.00235580,-0.00246400,-0.00037808,0.00075483,0.00288972 ,0.00235731,0.63458529,-0.00458514,-0.10570089,-0.01107703,0.00617279, 0.00774293,0.00473465,0.00287158,0.00477669,0.00487054,0.10639278,0.01 895932,0.04786897,0.00056277,-0.00213704,0.00202698,-0.00727012,-0.011 89135,-0.00626358,0.06442289,-0.10123371,-0.06014911,-0.00618704,0.007 30843,0.00545290,-0.10519833,0.04617197,-0.00875105,0.00004093,0.00160 100,0.00046836,0.11605999,0.05672776,0.02547145,-0.00922195,-0.0159830 8,-0.00684325,-0.00846886,-0.01222369,-0.00998661,-0.26943944,0.275793 42,-0.00701655,-0.06148684,-0.00402422,0.00388989,0.00495923,0.0025611 2,0.00118200,0.00225206,0.00214924,0.03104744,0.02743824,0.05136919,-0 .00644836,-0.00067189,-0.00255643,-0.00375862,-0.00648518,-0.00158663, 0.06362094,-0.02067102,-0.19629196,0.02927138,-0.02243437,-0.01463500, -0.05818943,0.02943002,-0.00608537,-0.00059735,0.00024274,-0.00003073, 0.06680279,0.04617328,-0.00363849,-0.00935986,-0.01729750,-0.01174224, -0.00077246,-0.00008823,-0.00213884,-0.09504735,-0.16470304,0.66373202 ,0.00003769,0.00426838,0.00093967,-0.00025594,-0.00038569,-0.00026324, -0.00019757,-0.00026471,-0.00021742,-0.00411565,0.00365867,0.00157391, -0.00055030,0.00096642,-0.00093364,0.00003613,0.00037222,-0.00030377,- 0.00837411,0.00606784,-0.01827618,-0.00093184,-0.00279646,-0.00032449, 0.00379250,-0.00190828,-0.00041549,-0.00012368,-0.00011818,0.00011432, -0.00866788,-0.00004070,-0.00397126,-0.00009030,-0.00035786,-0.0001413 8,0.00097479,-0.00012835,0.00068405,-0.20529611,0.11685762,-0.10902995 ,0.21313426,-0.00031388,0.00678952,0.00099485,-0.00038624,-0.00057857, -0.00042349,-0.00026280,-0.00041011,-0.00030317,-0.00034886,0.00103123 ,-0.00640883,0.00103851,0.00025734,0.00029736,-0.00022521,0.00084326,- 0.00043029,0.02142415,-0.01164124,0.01631419,-0.00336745,-0.00312733,- 0.00133390,0.00580934,-0.00297983,-0.00050694,-0.00005863,-0.00021426, -0.00001612,-0.01373792,-0.00225091,-0.00657154,0.00002888,-0.00000341 ,-0.00030080,0.00005669,0.00119737,0.00060964,0.10357891,-0.10837893,0 .08524184,-0.12022780,0.12224714,-0.00035152,0.00056009,-0.00012452,0. 00006995,-0.00004282,0.00004147,-0.00009983,-0.00015230,-0.00002830,0. 00257419,-0.00104184,-0.00193586,0.00052334,-0.00067924,0.00037636,0.0 0015310,-0.00025279,0.00012103,0.01794793,-0.01017411,0.01500509,-0.00 109139,-0.00065807,0.00120479,0.00072485,-0.00012125,0.00002089,-0.000 06661,-0.00008950,0.00000237,-0.00231368,0.00024239,-0.00268891,-0.000 25075,-0.00021774,0.00010411,0.00003127,-0.00054383,0.00065129,-0.1180 0540,0.09084985,-0.16443842,0.12323973,-0.09111490,0.16583472,0.000017 40,0.00757385,0.00038727,-0.00095751,-0.00086812,-0.00065085,-0.000152 03,-0.00028100,-0.00043482,-0.00611056,-0.00504628,-0.00464154,0.00070 958,0.00065186,-0.00028212,0.00000388,0.00135186,0.00010717,0.00483252 ,-0.01509858,0.02522657,-0.00022785,0.00545022,0.00218686,0.00717435,- 0.00403892,-0.00009852,0.00024198,0.00002018,0.00001653,-0.01276915,-0 .01073494,0.00292973,0.00070476,0.00033526,0.00045322,0.00003880,-0.00 025475,-0.00018354,-0.09148766,-0.00301048,0.09440549,0.01062803,0.006 99229,-0.02308517,0.08735347,-0.00031480,0.00959704,0.00023395,-0.0008 6496,-0.00097214,-0.00069402,-0.00029230,-0.00049095,-0.00053128,-0.01 003459,-0.00522683,-0.00648516,0.00002415,0.00018951,0.00004281,0.0002 2782,0.00076369,0.00134923,0.01923517,0.00230387,-0.02433398,0.0067890 6,0.00276530,-0.00098340,0.00927436,-0.00444603,-0.00010823,0.00035031 ,-0.00005003,0.00008133,-0.01686955,-0.01560451,0.00310911,-0.00082612 ,0.00037958,0.00047273,-0.00007586,-0.00031696,-0.00005153,-0.01761713 ,-0.06153283,0.09810069,-0.00596312,-0.00278126,0.01343605,0.01695755, 0.07542256,0.00029335,0.00450105,-0.00006427,-0.00048147,-0.00047512,- 0.00018895,-0.00010507,-0.00014779,-0.00015006,-0.00569979,-0.00246625 ,-0.00189628,-0.00024374,-0.00040626,0.00010132,0.00108785,0.00074855, 0.00163745,0.00875027,0.00266666,-0.01637030,0.00377698,0.00055484,0.0 0080181,0.00399700,-0.00260982,0.00079172,0.00009575,0.00026725,0.0003 1466,-0.00732806,-0.00652301,-0.00170746,-0.00184338,-0.00221124,0.002 49301,0.00013256,-0.00024260,0.00028855,0.08657888,0.08602994,-0.31264 327,0.00732514,0.00395211,-0.01414610,-0.09633627,-0.08363832,0.340738 15||0.00000062,0.00001795,-0.00003388,0.00000978,0.00001263,0.00001000 ,-0.00000211,0.00000003,-0.00000560,-0.00000078,0.00001578,-0.00003494 ,0.00000106,0.00000495,-0.00000320,-0.00000878,-0.00001617,-0.00000407 ,-0.00001490,-0.00001754,0.00006583,-0.00000383,-0.00000539,0.00000480 ,-0.00001881,-0.00002361,0.00006287,0.00000047,0.00000128,0.00000806,0 .00001858,0.00000595,-0.00003301,0.00000726,0.00001431,0.00000988,0.00 000121,-0.00000218,-0.00000544,0.00001718,0.00000378,-0.00003407,0.000 00437,0.00000273,-0.00000304,-0.00001130,-0.00001449,-0.00000419|||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 17 14:47:56 2011.