Entering Link 1 = C:\G03W\l1.exe PID= 208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\Module 3\New boat transition state\opti misation_boatts_partereal.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.25559 3.37189 0.55675 C 2.16282 2.18379 -0.00216 C 2.7118 0.90854 0.58919 C 3.79965 0.56878 -0.46536 C 3.61786 1.72935 -1.41265 C 4.51573 2.66601 -1.63419 H 1.85993 4.25181 0.08632 H 1.68062 2.08113 -0.95963 H 2.66638 1.77326 -1.91521 H 5.47615 2.65561 -1.15214 H 4.33059 3.48017 -2.30871 H 2.72871 3.51369 1.51118 H 1.9672 0.12118 0.65306 H 3.12875 1.04935 1.58068 H 4.79401 0.52926 -0.0336 H 3.60541 -0.39047 -0.935 ----------------------------------- Optimisation boatTS part e modified ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.27217 0.16987 -0.46536 C 3.09038 1.33044 -1.41265 C 3.98825 2.2671 -1.63419 C 1.72811 2.97298 0.55675 C 1.63534 1.78488 -0.00216 C 2.18431 0.50963 0.58919 H 3.07793 -0.78938 -0.935 H 2.1389 1.37435 -1.91521 H 1.15314 1.68222 -0.95963 H 2.60127 0.65044 1.58068 H 1.43972 -0.27773 0.65306 H 4.26653 0.13035 -0.0336 H 3.80311 3.08126 -2.30871 H 4.94867 2.2567 -1.15214 H 2.20123 3.11478 1.51118 H 1.33245 3.8529 0.08632 Iteration 1 RMS(Cart)= 0.08490304 RMS(Int)= 0.22006378 Iteration 2 RMS(Cart)= 0.05233854 RMS(Int)= 0.15825901 Iteration 3 RMS(Cart)= 0.05582320 RMS(Int)= 0.10822572 Iteration 4 RMS(Cart)= 0.05796130 RMS(Int)= 0.06622289 Iteration 5 RMS(Cart)= 0.05010839 RMS(Int)= 0.03193221 Iteration 6 RMS(Cart)= 0.03665386 RMS(Int)= 0.01694756 Iteration 7 RMS(Cart)= 0.00063920 RMS(Int)= 0.01694360 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01694360 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01694360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4127 1.3163 1.5091 estimate D2E/DX2 ! ! R2 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4127 1.5091 1.3163 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3893 1.5527 3.2259 estimate D2E/DX2 ! ! R7 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4127 1.5091 1.3163 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4127 1.3163 1.5091 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 2.3893 3.2259 1.5527 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.4493 121.8619 112.734 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4274 121.8191 112.8481 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5812 116.3187 107.699 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7603 124.8019 124.8019 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6158 119.677 115.5127 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6158 115.5127 119.677 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1895 100.0 64.1187 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4493 112.734 121.8619 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4274 112.8481 121.8191 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7873 111.2115 98.0467 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.1224 112.3255 108.8814 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5812 107.699 116.3187 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1895 100.0 64.1187 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.1224 112.3255 108.8814 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7873 111.2115 98.0467 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4274 112.8481 121.8191 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.4493 112.734 121.8619 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5812 107.699 116.3187 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7603 124.8019 124.8019 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6158 115.5127 119.677 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6158 119.677 115.5127 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4274 121.8191 112.8481 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4493 121.8619 112.734 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5812 116.3187 107.699 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.1895 64.1187 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7873 98.0467 111.2115 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.1224 108.8814 112.3255 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.1895 64.1187 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.1224 108.8814 112.3255 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7873 98.0467 111.2115 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.3583 179.0672 -127.1611 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6957 0.1732 53.9036 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.5437 -1.158 -4.8689 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5102 179.948 176.1959 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.1984 -114.6602 -95.8645 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.3583 127.1611 -179.0672 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.5438 4.8689 1.158 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.7477 64.2751 83.0295 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.6957 -53.9036 -0.1732 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.5102 -176.1959 -179.948 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5484 119.9099 116.9626 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5404 -119.2989 -121.5987 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.5404 119.2989 121.5987 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.9112 -120.7912 -121.4388 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5484 -119.9099 -116.9626 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.9112 120.7912 121.4388 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.1984 114.6602 95.8645 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.7477 -64.2751 -83.0295 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.5437 -4.8689 -1.158 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.5102 176.1959 179.948 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.3583 -127.1611 179.0672 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6957 53.9036 0.1732 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.5438 1.158 4.8689 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.3583 -179.0672 127.1611 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5102 -179.948 -176.1959 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.6957 -0.1732 -53.9036 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.1984 95.8645 114.6602 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7477 -83.0295 -64.2751 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5484 -116.9626 -119.9099 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.5404 121.5987 119.2989 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5404 -121.5987 -119.2989 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.9112 121.4388 120.7912 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5484 116.9626 119.9099 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.9112 -121.4388 -120.7912 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.1984 -95.8645 -114.6602 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.7477 83.0295 64.2751 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 2.607867 3.399525 0.295331 2 6 0 2.186198 2.083625 0.001635 3 6 0 2.381915 0.967862 0.845685 4 6 0 4.055909 0.445041 -0.777059 5 6 0 3.591186 1.644820 -1.360338 6 6 0 4.281861 2.876703 -1.327413 7 1 0 2.092493 4.247008 -0.130581 8 1 0 1.694056 1.915902 -0.941479 9 1 0 2.633237 1.622577 -1.851907 10 1 0 5.262417 2.923265 -0.877818 11 1 0 4.126960 3.611603 -2.102762 12 1 0 3.067934 3.608646 1.249480 13 1 0 1.709434 0.124573 0.802443 14 1 0 2.835684 1.109202 1.815175 15 1 0 5.030167 0.423821 -0.312122 16 1 0 3.743901 -0.510832 -1.169738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412676 0.000000 3 C 2.503383 1.412676 0.000000 4 C 3.460610 2.605215 2.389330 0.000000 5 C 2.605215 2.005370 2.605215 1.412676 0.000000 6 C 2.389330 2.605215 3.460610 2.503383 1.412676 7 H 1.079462 2.169443 3.433607 4.327573 3.244959 8 H 2.136793 1.076940 2.136793 2.787260 1.961640 9 H 2.787260 1.961640 2.787260 2.136793 1.076940 10 H 2.941043 3.307801 3.884759 2.758153 2.158763 11 H 2.846660 3.244959 4.327573 3.433607 2.169443 12 H 1.079719 2.158764 2.758153 3.884759 3.307801 13 H 3.433607 2.169443 1.079462 2.846660 3.244959 14 H 2.758153 2.158763 1.079719 2.941043 3.307801 15 H 3.884759 3.307801 2.941043 1.079719 2.158764 16 H 4.327573 3.244959 2.846660 1.079462 2.169443 6 7 8 9 10 6 C 0.000000 7 H 2.846660 0.000000 8 H 2.787260 2.500072 0.000000 9 H 2.136793 3.184808 1.340515 0.000000 10 H 1.079719 3.515547 3.708373 3.090829 0.000000 11 H 1.079462 2.903841 3.184808 2.500072 1.806532 12 H 2.941043 1.806532 3.090829 3.708373 3.132235 13 H 4.327573 4.244024 2.500072 3.184808 4.824898 14 H 3.884759 3.766182 3.090829 3.708373 4.053649 15 H 2.758153 4.824898 3.708373 3.090829 2.573164 16 H 3.433607 5.142376 3.184808 2.500072 3.766182 11 12 13 14 15 11 H 0.000000 12 H 3.515547 0.000000 13 H 5.142376 3.766182 0.000000 14 H 4.824898 2.573164 1.806532 0.000000 15 H 3.766182 4.053649 3.515547 3.132235 0.000000 16 H 4.244024 4.824898 2.903841 3.515547 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 6 0 0.000000 -1.002685 0.428328 3 6 0 -1.251692 -1.194665 -0.197822 4 6 0 -1.251692 1.194665 -0.197822 5 6 0 0.000000 1.002685 0.428328 6 6 0 1.251692 1.194665 -0.197822 7 1 0 2.122012 -1.451920 0.386643 8 1 0 0.000000 -0.670258 1.452678 9 1 0 0.000000 0.670258 1.452678 10 1 0 1.286582 1.566118 -1.211035 11 1 0 2.122012 1.451920 0.386643 12 1 0 1.286582 -1.566118 -1.211035 13 1 0 -2.122012 -1.451920 0.386643 14 1 0 -1.286582 -1.566118 -1.211035 15 1 0 -1.286582 1.566118 -1.211035 16 1 0 -2.122012 1.451920 0.386643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3166354 3.9184092 2.3843574 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 228.5718582978 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) = -231.442634855 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 -- 3.02235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268637 0.469861 -0.075067 -0.004833 -0.061429 0.032022 2 C 0.469861 5.846769 0.469861 -0.061429 -0.502119 -0.061429 3 C -0.075067 0.469861 5.268637 0.032022 -0.061429 -0.004833 4 C -0.004833 -0.061429 0.032022 5.268637 0.469861 -0.075067 5 C -0.061429 -0.502119 -0.061429 0.469861 5.846769 0.469861 6 C 0.032022 -0.061429 -0.004833 -0.075067 0.469861 5.268637 7 H 0.391503 -0.048735 0.002046 -0.000019 0.000564 -0.001850 8 H -0.044257 0.419936 -0.044257 0.001597 -0.038702 0.001597 9 H 0.001597 -0.038702 0.001597 -0.044257 0.419936 -0.044257 10 H -0.001022 0.001205 0.000146 0.000208 -0.052626 0.395328 11 H -0.001850 0.000564 -0.000019 0.002046 -0.048735 0.391503 12 H 0.395328 -0.052626 0.000208 0.000146 0.001205 -0.001022 13 H 0.002046 -0.048735 0.391503 -0.001850 0.000564 -0.000019 14 H 0.000208 -0.052626 0.395328 -0.001022 0.001205 0.000146 15 H 0.000146 0.001205 -0.001022 0.395328 -0.052626 0.000208 16 H -0.000019 0.000564 -0.001850 0.391503 -0.048735 0.002046 7 8 9 10 11 12 1 C 0.391503 -0.044257 0.001597 -0.001022 -0.001850 0.395328 2 C -0.048735 0.419936 -0.038702 0.001205 0.000564 -0.052626 3 C 0.002046 -0.044257 0.001597 0.000146 -0.000019 0.000208 4 C -0.000019 0.001597 -0.044257 0.000208 0.002046 0.000146 5 C 0.000564 -0.038702 0.419936 -0.052626 -0.048735 0.001205 6 C -0.001850 0.001597 -0.044257 0.395328 0.391503 -0.001022 7 H 0.468088 -0.001320 0.000112 0.000005 -0.000129 -0.025701 8 H -0.001320 0.482101 -0.020326 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020326 0.482101 0.002058 -0.001320 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470250 -0.025701 -0.000146 11 H -0.000129 0.000112 -0.001320 -0.025701 0.468088 0.000005 12 H -0.025701 0.002058 -0.000068 -0.000146 0.000005 0.470250 13 H -0.000051 -0.001320 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001568 15 H 0.000001 -0.000068 0.002058 0.001568 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001320 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002046 0.000208 0.000146 -0.000019 2 C -0.048735 -0.052626 0.001205 0.000564 3 C 0.391503 0.395328 -0.001022 -0.001850 4 C -0.001850 -0.001022 0.395328 0.391503 5 C 0.000564 0.001205 -0.052626 -0.048735 6 C -0.000019 0.000146 0.000208 0.002046 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001320 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001320 10 H 0.000001 -0.000015 0.001568 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001568 -0.000015 0.000001 13 H 0.468088 -0.025701 0.000005 -0.000129 14 H -0.025701 0.470250 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470250 -0.025701 16 H -0.000129 0.000005 -0.025701 0.468088 Mulliken atomic charges: 1 1 C -0.372869 2 C -0.343563 3 C -0.372869 4 C -0.372869 5 C -0.343563 6 C -0.372869 7 H 0.215476 8 H 0.240749 9 H 0.240749 10 H 0.208799 11 H 0.215476 12 H 0.208799 13 H 0.215476 14 H 0.208799 15 H 0.208799 16 H 0.215476 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051407 2 C -0.102813 3 C 0.051407 4 C 0.051407 5 C -0.102813 6 C 0.051407 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 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= 2.285718582978D+02 E-N=-9.950960912465D+02 KE= 2.310840597911D+02 Symmetry A1 KE= 7.417061606628D+01 Symmetry A2 KE= 3.956651774506D+01 Symmetry B1 KE= 4.085523404287D+01 Symmetry B2 KE= 7.649169193684D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020376385 -0.040183951 0.003578536 2 6 -0.093317285 0.038409285 0.131393950 3 6 -0.012856310 0.040746190 -0.014738258 4 6 -0.001767717 0.037283002 -0.025487367 5 6 0.135112745 -0.032933944 -0.090042548 6 6 -0.009287792 -0.043647139 -0.007170573 7 1 0.009811333 -0.005714240 -0.011399838 8 1 -0.031776201 0.012389614 0.041695823 9 1 0.042898004 -0.010932622 -0.030692184 10 1 -0.006459266 -0.001671282 0.004637495 11 1 -0.012421413 0.001229488 0.010152238 12 1 0.003782784 -0.004870077 -0.005290988 13 1 0.010201030 -0.001520365 -0.012349031 14 1 0.004365119 0.001396942 -0.006709392 15 1 -0.005876931 0.004595737 0.003219090 16 1 -0.012031716 0.005423362 0.009203045 ------------------------------------------------------------------- Cartesian Forces: Max 0.135112745 RMS 0.038234377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092894375 RMS 0.031561351 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 0.06612 0.00417 0.00346 -0.06612 0.00000 R6 R7 R8 R9 R10 1 0.57347 -0.00417 -0.00346 -0.06612 -0.00346 R11 R12 R13 R14 R15 1 -0.00417 0.06612 0.00000 0.00346 0.00417 R16 A1 A2 A3 A4 1 -0.57347 -0.02827 -0.02759 -0.02616 0.00000 A5 A6 A7 A8 A9 1 -0.01310 0.01310 -0.11181 0.02827 0.02759 A10 A11 A12 A13 A14 1 -0.04199 -0.00820 0.02616 -0.11181 -0.00820 A15 A16 A17 A18 A19 1 -0.04199 0.02759 0.02827 0.02616 0.00000 A20 A21 A22 A23 A24 1 0.01310 -0.01310 -0.02759 -0.02827 -0.02616 A25 A26 A27 A28 A29 1 0.11181 0.04199 0.00820 0.11181 0.00820 A30 D1 D2 D3 D4 1 0.04199 0.16973 0.16960 -0.01309 -0.01321 D5 D6 D7 D8 D9 1 0.05646 0.16973 -0.01309 0.05633 0.16960 D10 D11 D12 D13 D14 1 -0.01321 0.00000 -0.00924 -0.00705 0.00705 D15 D16 D17 D18 D19 1 -0.00219 0.00000 0.00924 0.00000 0.00219 D20 D21 D22 D23 D24 1 -0.05646 -0.05633 0.01309 0.01321 -0.16973 D25 D26 D27 D28 D29 1 -0.16960 0.01309 -0.16973 0.01321 -0.16960 D30 D31 D32 D33 D34 1 0.05646 0.05633 0.00000 -0.00924 -0.00705 D35 D36 D37 D38 D39 1 0.00705 -0.00219 0.00000 0.00924 0.00000 D40 D41 D42 1 0.00219 -0.05646 -0.05633 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06612 0.06612 0.00000 0.05608 2 R2 0.00417 0.00417 0.00000 0.01824 3 R3 0.00346 0.00346 -0.02512 0.01921 4 R4 -0.06612 -0.06612 0.00000 0.01922 5 R5 0.00000 0.00000 0.00000 0.03317 6 R6 0.57347 0.57347 -0.06451 0.03362 7 R7 -0.00417 -0.00417 0.00000 0.03884 8 R8 -0.00346 -0.00346 0.06569 0.04296 9 R9 -0.06612 -0.06612 0.00000 0.05201 10 R10 -0.00346 -0.00346 0.01077 0.05207 11 R11 -0.00417 -0.00417 0.00000 0.05215 12 R12 0.06612 0.06612 0.00000 0.05344 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00346 0.00346 0.00000 0.06104 15 R15 0.00417 0.00417 0.00000 0.07397 16 R16 -0.57347 -0.57347 -0.00272 0.07698 17 A1 -0.02827 -0.02827 0.00000 0.07752 18 A2 -0.02759 -0.02759 0.00000 0.08066 19 A3 -0.02616 -0.02616 -0.00548 0.08207 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.01310 -0.01310 0.00000 0.08728 22 A6 0.01310 0.01310 0.00000 0.10219 23 A7 -0.11181 -0.11181 -0.07552 0.10327 24 A8 0.02827 0.02827 0.00000 0.12362 25 A9 0.02759 0.02759 0.00000 0.15989 26 A10 -0.04199 -0.04199 0.00000 0.15997 27 A11 -0.00820 -0.00820 0.00000 0.17490 28 A12 0.02616 0.02616 0.04944 0.21968 29 A13 -0.11181 -0.11181 0.00000 0.36026 30 A14 -0.00820 -0.00820 -0.00110 0.36028 31 A15 -0.04199 -0.04199 -0.00177 0.36028 32 A16 0.02759 0.02759 -0.00342 0.36028 33 A17 0.02827 0.02827 0.00000 0.36057 34 A18 0.02616 0.02616 -0.00281 0.36059 35 A19 0.00000 0.00000 -0.00348 0.36059 36 A20 0.01310 0.01310 -0.00136 0.36059 37 A21 -0.01310 -0.01310 -0.01325 0.36367 38 A22 -0.02759 -0.02759 -0.01052 0.36367 39 A23 -0.02827 -0.02827 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 0.04199 0.04199 -0.06466 0.43583 43 A27 0.00820 0.00820 0.000001000.00000 44 A28 0.11181 0.11181 0.000001000.00000 45 A29 0.00820 0.00820 0.000001000.00000 46 A30 0.04199 0.04199 0.000001000.00000 47 D1 0.16973 0.16973 0.000001000.00000 48 D2 0.16960 0.16960 0.000001000.00000 49 D3 -0.01309 -0.01309 0.000001000.00000 50 D4 -0.01321 -0.01321 0.000001000.00000 51 D5 0.05646 0.05646 0.000001000.00000 52 D6 0.16973 0.16973 0.000001000.00000 53 D7 -0.01309 -0.01309 0.000001000.00000 54 D8 0.05633 0.05633 0.000001000.00000 55 D9 0.16960 0.16960 0.000001000.00000 56 D10 -0.01321 -0.01321 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00924 -0.00924 0.000001000.00000 59 D13 -0.00705 -0.00705 0.000001000.00000 60 D14 0.00705 0.00705 0.000001000.00000 61 D15 -0.00219 -0.00219 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00924 0.00924 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00219 0.00219 0.000001000.00000 66 D20 -0.05646 -0.05646 0.000001000.00000 67 D21 -0.05633 -0.05633 0.000001000.00000 68 D22 0.01309 0.01309 0.000001000.00000 69 D23 0.01321 0.01321 0.000001000.00000 70 D24 -0.16973 -0.16973 0.000001000.00000 71 D25 -0.16960 -0.16960 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 0.00000 0.00000 0.000001000.00000 79 D33 -0.00924 -0.00924 0.000001000.00000 80 D34 -0.00705 -0.00705 0.000001000.00000 81 D35 0.00705 0.00705 0.000001000.00000 82 D36 -0.00219 -0.00219 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00924 0.00924 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00219 0.00219 0.000001000.00000 87 D41 -0.05646 -0.05646 0.000001000.00000 88 D42 -0.05633 -0.05633 0.000001000.00000 RFO step: Lambda0=5.608266493D-02 Lambda=-1.07182544D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.05222631 RMS(Int)= 0.00114244 Iteration 2 RMS(Cart)= 0.00152223 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00023712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66957 -0.06466 0.00000 -0.02411 -0.02298 2.64659 R2 2.03989 -0.00467 0.00000 -0.00199 -0.00199 2.03789 R3 2.04037 -0.00401 0.00000 -0.00171 -0.00171 2.03867 R4 2.66957 -0.06466 0.00000 -0.02139 -0.02298 2.64659 R5 2.03512 -0.02392 0.00000 -0.00971 -0.00971 2.02542 R6 4.51518 0.09289 0.00000 0.10638 0.13000 4.64518 R7 2.03989 -0.00467 0.00000 -0.00182 -0.00199 2.03789 R8 2.04037 -0.00401 0.00000 -0.00157 -0.00171 2.03867 R9 2.66957 -0.06466 0.00000 -0.02139 -0.02298 2.64659 R10 2.04037 -0.00401 0.00000 -0.00157 -0.00171 2.03867 R11 2.03989 -0.00467 0.00000 -0.00182 -0.00199 2.03789 R12 2.66957 -0.06466 0.00000 -0.02411 -0.02298 2.64659 R13 2.03512 -0.02392 0.00000 -0.00971 -0.00971 2.02542 R14 2.04037 -0.00401 0.00000 -0.00171 -0.00171 2.03867 R15 2.03989 -0.00467 0.00000 -0.00199 -0.00199 2.03789 R16 4.51518 0.09289 0.00000 0.12998 0.13000 4.64518 A1 2.10224 -0.00504 0.00000 -0.00337 -0.00348 2.09876 A2 2.08440 -0.00780 0.00000 -0.00575 -0.00542 2.07898 A3 1.98237 0.01072 0.00000 0.00687 0.00670 1.98907 A4 2.17748 0.04549 0.00000 0.02170 0.02108 2.19856 A5 2.05278 -0.02294 0.00000 -0.01081 -0.01086 2.04192 A6 2.05278 -0.02294 0.00000 -0.01135 -0.01086 2.04192 A7 1.43448 0.03930 0.00000 0.04159 0.03663 1.47111 A8 2.10224 -0.00504 0.00000 -0.00453 -0.00348 2.09876 A9 2.08440 -0.00780 0.00000 -0.00688 -0.00542 2.07898 A10 1.81143 0.01085 0.00000 0.00895 0.00741 1.81884 A11 1.92200 -0.04784 0.00000 -0.04043 -0.04072 1.88128 A12 1.98237 0.01072 0.00000 0.00579 0.00670 1.98907 A13 1.43448 0.03930 0.00000 0.04159 0.03663 1.47111 A14 1.92200 -0.04784 0.00000 -0.04043 -0.04072 1.88128 A15 1.81143 0.01085 0.00000 0.00895 0.00741 1.81884 A16 2.08440 -0.00780 0.00000 -0.00688 -0.00542 2.07898 A17 2.10224 -0.00504 0.00000 -0.00453 -0.00348 2.09876 A18 1.98237 0.01072 0.00000 0.00579 0.00670 1.98907 A19 2.17748 0.04549 0.00000 0.02170 0.02108 2.19856 A20 2.05278 -0.02294 0.00000 -0.01135 -0.01086 2.04192 A21 2.05278 -0.02294 0.00000 -0.01081 -0.01086 2.04192 A22 2.08440 -0.00780 0.00000 -0.00575 -0.00542 2.07898 A23 2.10224 -0.00504 0.00000 -0.00337 -0.00348 2.09876 A24 1.98237 0.01072 0.00000 0.00687 0.00670 1.98907 A25 1.43448 0.03930 0.00000 0.03699 0.03663 1.47111 A26 1.81143 0.01085 0.00000 0.00722 0.00741 1.81884 A27 1.92200 -0.04784 0.00000 -0.04076 -0.04072 1.88128 A28 1.43448 0.03930 0.00000 0.03699 0.03663 1.47111 A29 1.92200 -0.04784 0.00000 -0.04076 -0.04072 1.88128 A30 1.81143 0.01085 0.00000 0.00722 0.00741 1.81884 D1 -2.67661 -0.02907 0.00000 -0.04365 -0.03824 -2.71485 D2 0.48338 -0.00237 0.00000 -0.01263 -0.01264 0.47074 D3 -0.06185 -0.03049 0.00000 -0.04646 -0.04094 -0.10279 D4 3.09814 -0.00378 0.00000 -0.01545 -0.01534 3.08280 D5 -1.83606 0.06425 0.00000 0.07093 0.06782 -1.76824 D6 2.67661 0.02907 0.00000 0.03666 0.03824 2.71485 D7 0.06185 0.03049 0.00000 0.04700 0.04094 0.10279 D8 1.28714 0.03754 0.00000 0.03993 0.04221 1.32935 D9 -0.48338 0.00237 0.00000 0.00565 0.01264 -0.47074 D10 -3.09814 0.00378 0.00000 0.01599 0.01534 -3.08280 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06906 0.00308 0.00000 0.00516 0.00408 2.07314 D13 -2.08637 -0.00263 0.00000 -0.00366 -0.00449 -2.09087 D14 2.08637 0.00263 0.00000 0.00366 0.00449 2.09087 D15 -2.12775 0.00571 0.00000 0.00882 0.00857 -2.11918 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06906 -0.00308 0.00000 -0.00516 -0.00408 -2.07314 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12775 -0.00571 0.00000 -0.00882 -0.00857 2.11918 D20 1.83606 -0.06425 0.00000 -0.07093 -0.06782 1.76824 D21 -1.28714 -0.03754 0.00000 -0.03993 -0.04221 -1.32935 D22 -0.06185 -0.03049 0.00000 -0.04700 -0.04094 -0.10279 D23 3.09814 -0.00378 0.00000 -0.01599 -0.01534 3.08280 D24 -2.67661 -0.02907 0.00000 -0.03666 -0.03824 -2.71485 D25 0.48338 -0.00237 0.00000 -0.00565 -0.01264 0.47074 D26 0.06185 0.03049 0.00000 0.04646 0.04094 0.10279 D27 2.67661 0.02907 0.00000 0.04365 0.03824 2.71485 D28 -3.09814 0.00378 0.00000 0.01545 0.01534 -3.08280 D29 -0.48338 0.00237 0.00000 0.01263 0.01264 -0.47074 D30 1.83606 -0.06425 0.00000 -0.07326 -0.06782 1.76824 D31 -1.28714 -0.03754 0.00000 -0.04224 -0.04221 -1.32935 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06906 -0.00308 0.00000 -0.00478 -0.00408 -2.07314 D34 2.08637 0.00263 0.00000 0.00395 0.00449 2.09087 D35 -2.08637 -0.00263 0.00000 -0.00395 -0.00449 -2.09087 D36 2.12775 -0.00571 0.00000 -0.00873 -0.00857 2.11918 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06906 0.00308 0.00000 0.00478 0.00408 2.07314 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12775 0.00571 0.00000 0.00873 0.00857 -2.11918 D41 -1.83606 0.06425 0.00000 0.07326 0.06782 -1.76824 D42 1.28714 0.03754 0.00000 0.04224 0.04221 1.32935 Item Value Threshold Converged? Maximum Force 0.092894 0.000450 NO RMS Force 0.031561 0.000300 NO Maximum Displacement 0.204225 0.001800 NO RMS Displacement 0.053018 0.001200 NO Predicted change in Energy=-7.879057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580296 3.402759 0.316494 2 6 0 2.125989 2.102758 0.061450 3 6 0 2.355067 0.978866 0.865090 4 6 0 4.077259 0.440991 -0.804377 5 6 0 3.652875 1.625881 -1.418688 6 6 0 4.302488 2.864884 -1.352973 7 1 0 2.062139 4.251128 -0.101530 8 1 0 1.585985 1.946404 -0.851081 9 1 0 2.726642 1.590154 -1.956816 10 1 0 5.263666 2.928541 -0.867248 11 1 0 4.155315 3.597388 -2.130623 12 1 0 3.079633 3.610658 1.249919 13 1 0 1.680005 0.138648 0.829241 14 1 0 2.846857 1.105553 1.816896 15 1 0 5.030890 0.423436 -0.300271 16 1 0 3.773181 -0.515093 -1.199852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400516 0.000000 3 C 2.495384 1.400516 0.000000 4 C 3.502758 2.705287 2.458124 0.000000 5 C 2.705287 2.179358 2.705287 1.400516 0.000000 6 C 2.458124 2.705287 3.502758 2.495384 1.400516 7 H 1.078407 2.155489 3.424596 4.367132 3.340249 8 H 2.114913 1.071805 2.114913 2.911167 2.167244 9 H 2.911167 2.167244 2.911167 2.114913 1.071805 10 H 2.970959 3.374820 3.906683 2.756704 2.143748 11 H 2.916667 3.340249 4.367132 3.424596 2.155489 12 H 1.078815 2.143748 2.756704 3.906683 3.374820 13 H 3.424596 2.155489 1.078407 2.916667 3.340249 14 H 2.756704 2.143748 1.078815 2.970959 3.374820 15 H 3.906683 3.374820 2.970959 1.078815 2.143748 16 H 4.367132 3.340249 2.916667 1.078407 2.155489 6 7 8 9 10 6 C 0.000000 7 H 2.916667 0.000000 8 H 2.911167 2.469879 0.000000 9 H 2.114913 3.311259 1.628086 0.000000 10 H 1.078815 3.547581 3.806598 3.068376 0.000000 11 H 1.078407 2.987638 3.311259 2.469879 1.808843 12 H 2.970959 1.808843 3.068376 3.806598 3.117319 13 H 4.367132 4.233776 2.469879 3.311259 4.848114 14 H 3.906683 3.767066 3.068376 3.806598 4.045846 15 H 2.756704 4.848114 3.806598 3.068376 2.578991 16 H 3.424596 5.181779 3.311259 2.469879 3.767066 11 12 13 14 15 11 H 0.000000 12 H 3.547581 0.000000 13 H 5.181779 3.767066 0.000000 14 H 4.848114 2.578991 1.808843 0.000000 15 H 3.767066 4.045846 3.547581 3.117319 0.000000 16 H 4.233776 4.848114 2.987638 3.547581 1.808843 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 1.247692 1.229062 0.195201 2 6 0 0.000000 1.089679 -0.425509 3 6 0 -1.247692 1.229062 0.195201 4 6 0 -1.247692 -1.229062 0.195201 5 6 0 0.000000 -1.089679 -0.425509 6 6 0 1.247692 -1.229062 0.195201 7 1 0 2.116888 1.493819 -0.385629 8 1 0 0.000000 0.814043 -1.461265 9 1 0 0.000000 -0.814043 -1.461265 10 1 0 1.289496 -1.558659 1.221583 11 1 0 2.116888 -1.493819 -0.385629 12 1 0 1.289496 1.558659 1.221583 13 1 0 -2.116888 1.493819 -0.385629 14 1 0 -1.289496 1.558659 1.221583 15 1 0 -1.289496 -1.558659 1.221583 16 1 0 -2.116888 -1.493819 -0.385629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3349217 3.6562626 2.2906903 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 225.8741260556 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) = -231.503826998 A.U. after 12 cycles Convg = 0.2693D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010995555 -0.032907753 0.002009595 2 6 -0.055793913 0.024586305 0.085724539 3 6 -0.004966434 0.031976918 -0.012675652 4 6 -0.002349297 0.031159534 -0.015212664 5 6 0.088098836 -0.020354255 -0.053762842 6 6 -0.008378417 -0.033725137 -0.000527417 7 1 0.009435182 -0.004797487 -0.010808741 8 1 -0.016267434 0.005276834 0.016636239 9 1 0.017152528 -0.005160883 -0.015760549 10 1 -0.005407763 -0.000135201 0.004112679 11 1 -0.011584683 0.001767434 0.009567588 12 1 0.003773541 -0.003002704 -0.004787532 13 1 0.009693718 -0.002015156 -0.011438462 14 1 0.004048571 -0.000042858 -0.005457430 15 1 -0.005132732 0.002824646 0.003442782 16 1 -0.011326148 0.004549765 0.008937867 ------------------------------------------------------------------- Cartesian Forces: Max 0.088098836 RMS 0.024665421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043880341 RMS 0.017657724 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 --- 0.05619 0.01834 0.01924 0.02064 0.03284 Eigenvalues --- 0.03672 0.04172 0.05356 0.05420 0.05449 Eigenvalues --- 0.05548 0.00705 0.06129 0.07303 0.07340 Eigenvalues --- 0.07846 0.07871 0.07924 0.08402 0.08403 Eigenvalues --- 0.08528 0.10254 0.12231 0.15977 0.15985 Eigenvalues --- 0.17413 0.17639 0.34155 0.36026 0.36028 Eigenvalues --- 0.36028 0.36029 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.39105 0.40778 0.41475 Eigenvalues --- 0.42797 0.558421000.000001000.000001000.00000 Eigenvalues --- 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 0.06614 0.00417 0.00346 -0.06614 0.00000 R6 R7 R8 R9 R10 1 0.57429 -0.00417 -0.00346 -0.06614 -0.00346 R11 R12 R13 R14 R15 1 -0.00417 0.06614 0.00000 0.00346 0.00417 R16 A1 A2 A3 A4 1 -0.57429 -0.03110 -0.02629 -0.02578 0.00000 A5 A6 A7 A8 A9 1 -0.01301 0.01301 -0.11154 0.03110 0.02629 A10 A11 A12 A13 A14 1 -0.04345 -0.00800 0.02578 -0.11154 -0.00800 A15 A16 A17 A18 A19 1 -0.04345 0.02629 0.03110 0.02578 0.00000 A20 A21 A22 A23 A24 1 0.01301 -0.01301 -0.02629 -0.03110 -0.02578 A25 A26 A27 A28 A29 1 0.11154 0.04345 0.00800 0.11154 0.00800 A30 D1 D2 D3 D4 1 0.04345 0.16923 0.16894 -0.01321 -0.01350 D5 D6 D7 D8 D9 1 0.05576 0.16923 -0.01321 0.05547 0.16894 D10 D11 D12 D13 D14 1 -0.01350 0.00000 -0.00754 -0.00464 0.00464 D15 D16 D17 D18 D19 1 -0.00291 0.00000 0.00754 0.00000 0.00291 D20 D21 D22 D23 D24 1 -0.05576 -0.05547 0.01321 0.01350 -0.16923 D25 D26 D27 D28 D29 1 -0.16894 0.01321 -0.16923 0.01350 -0.16894 D30 D31 D32 D33 D34 1 0.05576 0.05547 0.00000 -0.00754 -0.00464 D35 D36 D37 D38 D39 1 0.00464 -0.00291 0.00000 0.00754 0.00000 D40 D41 D42 1 0.00291 -0.05576 -0.05547 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06614 0.06614 0.00000 0.05619 2 R2 0.00417 0.00417 0.00000 0.01834 3 R3 0.00346 0.00346 0.00000 0.01924 4 R4 -0.06614 -0.06614 0.00281 0.02064 5 R5 0.00000 0.00000 0.00000 0.03284 6 R6 0.57429 0.57429 -0.01340 0.03672 7 R7 -0.00417 -0.00417 0.00000 0.04172 8 R8 -0.00346 -0.00346 0.01439 0.05356 9 R9 -0.06614 -0.06614 0.00000 0.05420 10 R10 -0.00346 -0.00346 0.00000 0.05449 11 R11 -0.00417 -0.00417 0.00000 0.05548 12 R12 0.06614 0.06614 0.00000 0.00705 13 R13 0.00000 0.00000 0.00000 0.06129 14 R14 0.00346 0.00346 0.00441 0.07303 15 R15 0.00417 0.00417 0.00000 0.07340 16 R16 -0.57429 -0.57429 -0.00563 0.07846 17 A1 -0.03110 -0.03110 0.00000 0.07871 18 A2 -0.02629 -0.02629 0.00000 0.07924 19 A3 -0.02578 -0.02578 0.00000 0.08402 20 A4 0.00000 0.00000 0.00850 0.08403 21 A5 -0.01301 -0.01301 0.00000 0.08528 22 A6 0.01301 0.01301 0.00000 0.10254 23 A7 -0.11154 -0.11154 0.00000 0.12231 24 A8 0.03110 0.03110 0.00000 0.15977 25 A9 0.02629 0.02629 0.00000 0.15985 26 A10 -0.04345 -0.04345 -0.02401 0.17413 27 A11 -0.00800 -0.00800 0.00000 0.17639 28 A12 0.02578 0.02578 0.01440 0.34155 29 A13 -0.11154 -0.11154 0.00000 0.36026 30 A14 -0.00800 -0.00800 0.00000 0.36028 31 A15 -0.04345 -0.04345 0.00000 0.36028 32 A16 0.02629 0.02629 -0.00294 0.36029 33 A17 0.03110 0.03110 0.00000 0.36057 34 A18 0.02578 0.02578 -0.00401 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01301 0.01301 0.00000 0.36059 37 A21 -0.01301 -0.01301 0.00000 0.36367 38 A22 -0.02629 -0.02629 0.00000 0.39105 39 A23 -0.03110 -0.03110 -0.00921 0.40778 40 A24 -0.02578 -0.02578 0.00000 0.41475 41 A25 0.11154 0.11154 0.00000 0.42797 42 A26 0.04345 0.04345 -0.07381 0.55842 43 A27 0.00800 0.00800 0.000001000.00000 44 A28 0.11154 0.11154 0.000001000.00000 45 A29 0.00800 0.00800 0.000001000.00000 46 A30 0.04345 0.04345 0.000001000.00000 47 D1 0.16923 0.16923 0.000001000.00000 48 D2 0.16894 0.16894 0.000001000.00000 49 D3 -0.01321 -0.01321 0.000001000.00000 50 D4 -0.01350 -0.01350 0.000001000.00000 51 D5 0.05576 0.05576 0.000001000.00000 52 D6 0.16923 0.16923 0.000001000.00000 53 D7 -0.01321 -0.01321 0.000001000.00000 54 D8 0.05547 0.05547 0.000001000.00000 55 D9 0.16894 0.16894 0.000001000.00000 56 D10 -0.01350 -0.01350 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00754 -0.00754 0.000001000.00000 59 D13 -0.00464 -0.00464 0.000001000.00000 60 D14 0.00464 0.00464 0.000001000.00000 61 D15 -0.00291 -0.00291 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00754 0.00754 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00291 0.00291 0.000001000.00000 66 D20 -0.05576 -0.05576 0.000001000.00000 67 D21 -0.05547 -0.05547 0.000001000.00000 68 D22 0.01321 0.01321 0.000001000.00000 69 D23 0.01350 0.01350 0.000001000.00000 70 D24 -0.16923 -0.16923 0.000001000.00000 71 D25 -0.16894 -0.16894 0.000001000.00000 72 D26 0.01321 0.01321 0.000001000.00000 73 D27 -0.16923 -0.16923 0.000001000.00000 74 D28 0.01350 0.01350 0.000001000.00000 75 D29 -0.16894 -0.16894 0.000001000.00000 76 D30 0.05576 0.05576 0.000001000.00000 77 D31 0.05547 0.05547 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00754 -0.00754 0.000001000.00000 80 D34 -0.00464 -0.00464 0.000001000.00000 81 D35 0.00464 0.00464 0.000001000.00000 82 D36 -0.00291 -0.00291 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00754 0.00754 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00291 0.00291 0.000001000.00000 87 D41 -0.05576 -0.05576 0.000001000.00000 88 D42 -0.05547 -0.05547 0.000001000.00000 RFO step: Lambda0=5.618901756D-02 Lambda=-2.05488255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.03657573 RMS(Int)= 0.00115167 Iteration 2 RMS(Cart)= 0.00122983 RMS(Int)= 0.00049392 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00049392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64659 -0.04388 0.00000 -0.02951 -0.02869 2.61790 R2 2.03789 -0.00412 0.00000 -0.00457 -0.00457 2.03332 R3 2.03867 -0.00297 0.00000 -0.00272 -0.00272 2.03595 R4 2.64659 -0.04388 0.00000 -0.02731 -0.02869 2.61790 R5 2.02542 -0.00674 0.00000 0.00803 0.00803 2.03344 R6 4.64518 0.04358 0.00000 -0.01580 0.00329 4.64847 R7 2.03789 -0.00412 0.00000 -0.00444 -0.00457 2.03332 R8 2.03867 -0.00297 0.00000 -0.00260 -0.00272 2.03595 R9 2.64659 -0.04388 0.00000 -0.02731 -0.02869 2.61790 R10 2.03867 -0.00297 0.00000 -0.00260 -0.00272 2.03595 R11 2.03789 -0.00412 0.00000 -0.00444 -0.00457 2.03332 R12 2.64659 -0.04388 0.00000 -0.02951 -0.02869 2.61790 R13 2.02542 -0.00674 0.00000 0.00803 0.00803 2.03344 R14 2.03867 -0.00297 0.00000 -0.00272 -0.00272 2.03595 R15 2.03789 -0.00412 0.00000 -0.00457 -0.00457 2.03332 R16 4.64518 0.04358 0.00000 0.00331 0.00329 4.64847 A1 2.09876 -0.00265 0.00000 0.00376 0.00400 2.10276 A2 2.07898 -0.00300 0.00000 0.00355 0.00349 2.08246 A3 1.98907 0.00701 0.00000 0.01293 0.01185 2.00092 A4 2.19856 0.01499 0.00000 -0.02582 -0.02697 2.17159 A5 2.04192 -0.00782 0.00000 0.01181 0.01124 2.05317 A6 2.04192 -0.00782 0.00000 0.01138 0.01124 2.05317 A7 1.47111 0.02025 0.00000 0.03445 0.03196 1.50307 A8 2.09876 -0.00265 0.00000 0.00272 0.00400 2.10276 A9 2.07898 -0.00300 0.00000 0.00267 0.00349 2.08246 A10 1.81884 0.00317 0.00000 -0.03170 -0.03393 1.78491 A11 1.88128 -0.02714 0.00000 -0.03722 -0.03800 1.84328 A12 1.98907 0.00701 0.00000 0.01207 0.01185 2.00092 A13 1.47111 0.02025 0.00000 0.03445 0.03196 1.50307 A14 1.88128 -0.02714 0.00000 -0.03722 -0.03800 1.84328 A15 1.81884 0.00317 0.00000 -0.03170 -0.03393 1.78491 A16 2.07898 -0.00300 0.00000 0.00267 0.00349 2.08246 A17 2.09876 -0.00265 0.00000 0.00272 0.00400 2.10276 A18 1.98907 0.00701 0.00000 0.01207 0.01185 2.00092 A19 2.19856 0.01499 0.00000 -0.02582 -0.02697 2.17159 A20 2.04192 -0.00782 0.00000 0.01138 0.01124 2.05317 A21 2.04192 -0.00782 0.00000 0.01181 0.01124 2.05317 A22 2.07898 -0.00300 0.00000 0.00355 0.00349 2.08246 A23 2.09876 -0.00265 0.00000 0.00376 0.00400 2.10276 A24 1.98907 0.00701 0.00000 0.01293 0.01185 2.00092 A25 1.47111 0.02025 0.00000 0.03073 0.03196 1.50307 A26 1.81884 0.00317 0.00000 -0.03314 -0.03393 1.78491 A27 1.88128 -0.02714 0.00000 -0.03749 -0.03800 1.84328 A28 1.47111 0.02025 0.00000 0.03073 0.03196 1.50307 A29 1.88128 -0.02714 0.00000 -0.03749 -0.03800 1.84328 A30 1.81884 0.00317 0.00000 -0.03314 -0.03393 1.78491 D1 -2.71485 -0.02196 0.00000 -0.09372 -0.08896 -2.80381 D2 0.47074 -0.00349 0.00000 -0.02003 -0.01996 0.45078 D3 -0.10279 -0.01705 0.00000 -0.04737 -0.04284 -0.14563 D4 3.08280 0.00142 0.00000 0.02632 0.02616 3.10896 D5 -1.76824 0.03719 0.00000 0.07129 0.06837 -1.69987 D6 2.71485 0.02196 0.00000 0.08809 0.08896 2.80381 D7 0.10279 0.01705 0.00000 0.04781 0.04284 0.14563 D8 1.32935 0.01873 0.00000 -0.00238 -0.00063 1.32872 D9 -0.47074 0.00349 0.00000 0.01441 0.01996 -0.45078 D10 -3.08280 -0.00142 0.00000 -0.02587 -0.02616 -3.10896 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07314 0.00145 0.00000 0.01121 0.01044 2.08358 D13 -2.09087 -0.00211 0.00000 -0.00995 -0.00991 -2.10078 D14 2.09087 0.00211 0.00000 0.00995 0.00991 2.10078 D15 -2.11918 0.00356 0.00000 0.02116 0.02035 -2.09883 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07314 -0.00145 0.00000 -0.01121 -0.01044 -2.08358 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11918 -0.00356 0.00000 -0.02116 -0.02035 2.09883 D20 1.76824 -0.03719 0.00000 -0.07129 -0.06837 1.69987 D21 -1.32935 -0.01873 0.00000 0.00238 0.00063 -1.32872 D22 -0.10279 -0.01705 0.00000 -0.04781 -0.04284 -0.14563 D23 3.08280 0.00142 0.00000 0.02587 0.02616 3.10896 D24 -2.71485 -0.02196 0.00000 -0.08809 -0.08896 -2.80381 D25 0.47074 -0.00349 0.00000 -0.01441 -0.01996 0.45078 D26 0.10279 0.01705 0.00000 0.04737 0.04284 0.14563 D27 2.71485 0.02196 0.00000 0.09372 0.08896 2.80381 D28 -3.08280 -0.00142 0.00000 -0.02632 -0.02616 -3.10896 D29 -0.47074 0.00349 0.00000 0.02003 0.01996 -0.45078 D30 1.76824 -0.03719 0.00000 -0.07315 -0.06837 1.69987 D31 -1.32935 -0.01873 0.00000 0.00054 0.00063 -1.32872 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07314 -0.00145 0.00000 -0.01096 -0.01044 -2.08358 D34 2.09087 0.00211 0.00000 0.01010 0.00991 2.10078 D35 -2.09087 -0.00211 0.00000 -0.01010 -0.00991 -2.10078 D36 2.11918 -0.00356 0.00000 -0.02106 -0.02035 2.09883 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07314 0.00145 0.00000 0.01096 0.01044 2.08358 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.11918 0.00356 0.00000 0.02106 0.02035 -2.09883 D41 -1.76824 0.03719 0.00000 0.07315 0.06837 -1.69987 D42 1.32935 0.01873 0.00000 -0.00054 -0.00063 1.32872 Item Value Threshold Converged? Maximum Force 0.043880 0.000450 NO RMS Force 0.017658 0.000300 NO Maximum Displacement 0.118853 0.001800 NO RMS Displacement 0.036407 0.001200 NO Predicted change in Energy=-2.683824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575679 3.381194 0.319961 2 6 0 2.078446 2.110971 0.078221 3 6 0 2.354443 1.000286 0.858828 4 6 0 4.077856 0.462030 -0.811821 5 6 0 3.670484 1.613746 -1.465076 6 6 0 4.299091 2.842938 -1.350689 7 1 0 2.100468 4.244613 -0.111814 8 1 0 1.523090 1.956911 -0.830477 9 1 0 2.748322 1.574247 -2.018197 10 1 0 5.239307 2.908061 -0.828680 11 1 0 4.144232 3.606304 -2.093007 12 1 0 3.109612 3.573207 1.235813 13 1 0 1.718443 0.133314 0.818690 14 1 0 2.882355 1.127492 1.789348 15 1 0 5.012050 0.462346 -0.275145 16 1 0 3.762208 -0.504994 -1.162503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385332 0.000000 3 C 2.451132 1.385332 0.000000 4 C 3.472605 2.740224 2.459866 0.000000 5 C 2.740224 2.272352 2.740224 1.385332 0.000000 6 C 2.459866 2.740224 3.472605 2.451132 1.385332 7 H 1.075986 2.142200 3.395925 4.325275 3.349287 8 H 2.111879 1.076051 2.111879 2.960042 2.265343 9 H 2.960042 2.265343 2.960042 2.111879 1.076051 10 H 2.939072 3.383617 3.848341 2.707826 2.131070 11 H 2.886771 3.349287 4.325275 3.395925 2.142200 12 H 1.077376 2.131070 2.707826 3.848341 3.383617 13 H 3.395925 2.142200 1.075986 2.886771 3.349287 14 H 2.707826 2.131070 1.077376 2.939072 3.383617 15 H 3.848341 3.383617 2.939072 1.077376 2.131070 16 H 4.325275 3.349287 2.886771 1.075986 2.142200 6 7 8 9 10 6 C 0.000000 7 H 2.886771 0.000000 8 H 2.960042 2.466459 0.000000 9 H 2.111879 3.344378 1.748800 0.000000 10 H 1.077376 3.486055 3.836008 3.065782 0.000000 11 H 1.075986 2.917111 3.344378 2.466459 1.812528 12 H 2.939072 1.812528 3.065782 3.836008 3.039762 13 H 4.325275 4.232559 2.466459 3.344378 4.775932 14 H 3.848341 3.733926 3.065782 3.836008 3.947116 15 H 2.707826 4.775932 3.836008 3.065782 2.517850 16 H 3.395925 5.140437 3.344378 2.466459 3.733926 11 12 13 14 15 11 H 0.000000 12 H 3.486055 0.000000 13 H 5.140437 3.733926 0.000000 14 H 4.775932 2.517850 1.812528 0.000000 15 H 3.733926 3.947116 3.486055 3.039762 0.000000 16 H 4.232559 4.775932 2.917111 3.486055 1.812528 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 -1.225566 1.229933 -0.198260 2 6 0 0.000000 1.136176 0.440756 3 6 0 1.225566 1.229933 -0.198260 4 6 0 1.225566 -1.229933 -0.198260 5 6 0 0.000000 -1.136176 0.440756 6 6 0 -1.225566 -1.229933 -0.198260 7 1 0 -2.116279 1.458555 0.360406 8 1 0 0.000000 0.874400 1.484480 9 1 0 0.000000 -0.874400 1.484480 10 1 0 -1.258925 -1.519881 -1.235351 11 1 0 -2.116279 -1.458555 0.360406 12 1 0 -1.258925 1.519881 -1.235351 13 1 0 2.116279 1.458555 0.360406 14 1 0 1.258925 1.519881 -1.235351 15 1 0 1.258925 -1.519881 -1.235351 16 1 0 2.116279 -1.458555 0.360406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252360 3.5922519 2.3017498 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 226.3003593584 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) = -231.532252296 A.U. after 12 cycles Convg = 0.2479D-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 -0.005251254 -0.018461490 -0.002622102 2 6 -0.040810315 0.017692355 0.061416217 3 6 -0.002032620 0.016177055 -0.010461791 4 6 -0.005033196 0.017114194 -0.007553080 5 6 0.063125798 -0.014768954 -0.039337826 6 6 -0.008251829 -0.017524351 0.000286609 7 1 0.007619537 -0.003182833 -0.008711911 8 1 -0.011705345 0.004404662 0.014655667 9 1 0.015083695 -0.003962087 -0.011313210 10 1 -0.004137197 0.000145679 0.003009486 11 1 -0.009127343 0.002047550 0.007522254 12 1 0.002833028 -0.002031260 -0.003747341 13 1 0.007707748 -0.002233522 -0.008926767 14 1 0.002994325 -0.000295399 -0.004140215 15 1 -0.003975900 0.001881540 0.002616611 16 1 -0.009039133 0.002996861 0.007307398 ------------------------------------------------------------------- Cartesian Forces: Max 0.063125798 RMS 0.017335864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028988067 RMS 0.012423574 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 --- 0.05578 0.01513 0.01843 0.01945 0.02480 Eigenvalues --- 0.03374 0.04281 0.05232 0.05577 0.00675 Eigenvalues --- 0.05656 0.05717 0.06200 0.07390 0.07608 Eigenvalues --- 0.07849 0.07874 0.07996 0.08245 0.08300 Eigenvalues --- 0.08373 0.10182 0.12313 0.15892 0.15893 Eigenvalues --- 0.16316 0.17540 0.33672 0.36023 0.36026 Eigenvalues --- 0.36028 0.36028 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.39217 0.39895 0.41407 Eigenvalues --- 0.42851 0.539351000.000001000.000001000.00000 Eigenvalues --- 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 0.06597 0.00417 0.00346 -0.06597 0.00000 R6 R7 R8 R9 R10 1 0.57299 -0.00417 -0.00346 -0.06597 -0.00346 R11 R12 R13 R14 R15 1 -0.00417 0.06597 0.00000 0.00346 0.00417 R16 A1 A2 A3 A4 1 -0.57299 -0.02923 -0.02382 -0.02302 0.00000 A5 A6 A7 A8 A9 1 -0.01294 0.01294 -0.11140 0.02923 0.02382 A10 A11 A12 A13 A14 1 -0.04184 -0.00908 0.02302 -0.11140 -0.00908 A15 A16 A17 A18 A19 1 -0.04184 0.02382 0.02923 0.02302 0.00000 A20 A21 A22 A23 A24 1 0.01294 -0.01294 -0.02382 -0.02923 -0.02302 A25 A26 A27 A28 A29 1 0.11140 0.04184 0.00908 0.11140 0.00908 A30 D1 D2 D3 D4 1 0.04184 0.17063 0.16986 -0.01300 -0.01377 D5 D6 D7 D8 D9 1 0.05822 0.17063 -0.01300 0.05745 0.16986 D10 D11 D12 D13 D14 1 -0.01377 0.00000 -0.00738 -0.00425 0.00425 D15 D16 D17 D18 D19 1 -0.00313 0.00000 0.00738 0.00000 0.00313 D20 D21 D22 D23 D24 1 -0.05822 -0.05745 0.01300 0.01377 -0.17063 D25 D26 D27 D28 D29 1 -0.16986 0.01300 -0.17063 0.01377 -0.16986 D30 D31 D32 D33 D34 1 0.05822 0.05745 0.00000 -0.00738 -0.00425 D35 D36 D37 D38 D39 1 0.00425 -0.00313 0.00000 0.00738 0.00000 D40 D41 D42 1 0.00313 -0.05822 -0.05745 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06597 0.06597 0.00000 0.05578 2 R2 0.00417 0.00417 -0.01843 0.01513 3 R3 0.00346 0.00346 0.00000 0.01843 4 R4 -0.06597 -0.06597 0.00000 0.01945 5 R5 0.00000 0.00000 0.01192 0.02480 6 R6 0.57299 0.57299 0.00000 0.03374 7 R7 -0.00417 -0.00417 0.00000 0.04281 8 R8 -0.00346 -0.00346 0.01000 0.05232 9 R9 -0.06597 -0.06597 0.00000 0.05577 10 R10 -0.00346 -0.00346 0.00000 0.00675 11 R11 -0.00417 -0.00417 0.00000 0.05656 12 R12 0.06597 0.06597 0.00000 0.05717 13 R13 0.00000 0.00000 0.00000 0.06200 14 R14 0.00346 0.00346 0.00000 0.07390 15 R15 0.00417 0.00417 0.00097 0.07608 16 R16 -0.57299 -0.57299 0.00000 0.07849 17 A1 -0.02923 -0.02923 0.00709 0.07874 18 A2 -0.02382 -0.02382 0.00000 0.07996 19 A3 -0.02302 -0.02302 0.00000 0.08245 20 A4 0.00000 0.00000 -0.00145 0.08300 21 A5 -0.01294 -0.01294 0.00000 0.08373 22 A6 0.01294 0.01294 0.00000 0.10182 23 A7 -0.11140 -0.11140 0.00000 0.12313 24 A8 0.02923 0.02923 0.00000 0.15892 25 A9 0.02382 0.02382 0.00000 0.15893 26 A10 -0.04184 -0.04184 -0.01824 0.16316 27 A11 -0.00908 -0.00908 0.00000 0.17540 28 A12 0.02302 0.02302 0.01176 0.33672 29 A13 -0.11140 -0.11140 -0.00195 0.36023 30 A14 -0.00908 -0.00908 0.00000 0.36026 31 A15 -0.04184 -0.04184 0.00000 0.36028 32 A16 0.02382 0.02382 0.00000 0.36028 33 A17 0.02923 0.02923 0.00000 0.36057 34 A18 0.02302 0.02302 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01294 0.01294 -0.00230 0.36063 37 A21 -0.01294 -0.01294 0.00000 0.36367 38 A22 -0.02382 -0.02382 0.00000 0.39217 39 A23 -0.02923 -0.02923 -0.00242 0.39895 40 A24 -0.02302 -0.02302 0.00000 0.41407 41 A25 0.11140 0.11140 0.00000 0.42851 42 A26 0.04184 0.04184 -0.04769 0.53935 43 A27 0.00908 0.00908 0.000001000.00000 44 A28 0.11140 0.11140 0.000001000.00000 45 A29 0.00908 0.00908 0.000001000.00000 46 A30 0.04184 0.04184 0.000001000.00000 47 D1 0.17063 0.17063 0.000001000.00000 48 D2 0.16986 0.16986 0.000001000.00000 49 D3 -0.01300 -0.01300 0.000001000.00000 50 D4 -0.01377 -0.01377 0.000001000.00000 51 D5 0.05822 0.05822 0.000001000.00000 52 D6 0.17063 0.17063 0.000001000.00000 53 D7 -0.01300 -0.01300 0.000001000.00000 54 D8 0.05745 0.05745 0.000001000.00000 55 D9 0.16986 0.16986 0.000001000.00000 56 D10 -0.01377 -0.01377 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00738 -0.00738 0.000001000.00000 59 D13 -0.00425 -0.00425 0.000001000.00000 60 D14 0.00425 0.00425 0.000001000.00000 61 D15 -0.00313 -0.00313 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00738 0.00738 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00313 0.00313 0.000001000.00000 66 D20 -0.05822 -0.05822 0.000001000.00000 67 D21 -0.05745 -0.05745 0.000001000.00000 68 D22 0.01300 0.01300 0.000001000.00000 69 D23 0.01377 0.01377 0.000001000.00000 70 D24 -0.17063 -0.17063 0.000001000.00000 71 D25 -0.16986 -0.16986 0.000001000.00000 72 D26 0.01300 0.01300 0.000001000.00000 73 D27 -0.17063 -0.17063 0.000001000.00000 74 D28 0.01377 0.01377 0.000001000.00000 75 D29 -0.16986 -0.16986 0.000001000.00000 76 D30 0.05822 0.05822 0.000001000.00000 77 D31 0.05745 0.05745 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00738 -0.00738 0.000001000.00000 80 D34 -0.00425 -0.00425 0.000001000.00000 81 D35 0.00425 0.00425 0.000001000.00000 82 D36 -0.00313 -0.00313 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00738 0.00738 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00313 0.00313 0.000001000.00000 87 D41 -0.05822 -0.05822 0.000001000.00000 88 D42 -0.05745 -0.05745 0.000001000.00000 RFO step: Lambda0=5.577726787D-02 Lambda=-2.07723934D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.04159553 RMS(Int)= 0.00123135 Iteration 2 RMS(Cart)= 0.00143995 RMS(Int)= 0.00043452 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00043451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61790 -0.02434 0.00000 -0.00116 -0.00104 2.61686 R2 2.03332 -0.00242 0.00000 -0.00151 -0.00151 2.03181 R3 2.03595 -0.00214 0.00000 -0.00194 -0.00194 2.03401 R4 2.61790 -0.02434 0.00000 -0.00080 -0.00104 2.61686 R5 2.03344 -0.00697 0.00000 -0.00102 -0.00102 2.03242 R6 4.64847 0.02758 0.00000 -0.06563 -0.06250 4.58597 R7 2.03332 -0.00242 0.00000 -0.00149 -0.00151 2.03181 R8 2.03595 -0.00214 0.00000 -0.00192 -0.00194 2.03401 R9 2.61790 -0.02434 0.00000 -0.00080 -0.00104 2.61686 R10 2.03595 -0.00214 0.00000 -0.00192 -0.00194 2.03401 R11 2.03332 -0.00242 0.00000 -0.00149 -0.00151 2.03181 R12 2.61790 -0.02434 0.00000 -0.00116 -0.00104 2.61686 R13 2.03344 -0.00697 0.00000 -0.00102 -0.00102 2.03242 R14 2.03595 -0.00214 0.00000 -0.00194 -0.00194 2.03401 R15 2.03332 -0.00242 0.00000 -0.00151 -0.00151 2.03181 R16 4.64847 0.02758 0.00000 -0.06250 -0.06250 4.58597 A1 2.10276 -0.00150 0.00000 0.00690 0.00704 2.10979 A2 2.08246 -0.00197 0.00000 0.00053 0.00076 2.08323 A3 2.00092 0.00476 0.00000 0.00702 0.00606 2.00698 A4 2.17159 0.01040 0.00000 -0.02136 -0.02181 2.14978 A5 2.05317 -0.00585 0.00000 0.00827 0.00793 2.06109 A6 2.05317 -0.00585 0.00000 0.00820 0.00793 2.06109 A7 1.50307 0.01593 0.00000 0.03664 0.03707 1.54013 A8 2.10276 -0.00150 0.00000 0.00674 0.00704 2.10979 A9 2.08246 -0.00197 0.00000 0.00040 0.00076 2.08323 A10 1.78491 0.00191 0.00000 -0.02617 -0.02720 1.75771 A11 1.84328 -0.02139 0.00000 -0.04068 -0.04115 1.80213 A12 2.00092 0.00476 0.00000 0.00690 0.00606 2.00698 A13 1.50307 0.01593 0.00000 0.03664 0.03707 1.54013 A14 1.84328 -0.02139 0.00000 -0.04068 -0.04115 1.80213 A15 1.78491 0.00191 0.00000 -0.02617 -0.02720 1.75771 A16 2.08246 -0.00197 0.00000 0.00040 0.00076 2.08323 A17 2.10276 -0.00150 0.00000 0.00674 0.00704 2.10979 A18 2.00092 0.00476 0.00000 0.00690 0.00606 2.00698 A19 2.17159 0.01040 0.00000 -0.02136 -0.02181 2.14978 A20 2.05317 -0.00585 0.00000 0.00820 0.00793 2.06109 A21 2.05317 -0.00585 0.00000 0.00827 0.00793 2.06109 A22 2.08246 -0.00197 0.00000 0.00053 0.00076 2.08323 A23 2.10276 -0.00150 0.00000 0.00690 0.00704 2.10979 A24 2.00092 0.00476 0.00000 0.00702 0.00606 2.00698 A25 1.50307 0.01593 0.00000 0.03604 0.03707 1.54013 A26 1.78491 0.00191 0.00000 -0.02639 -0.02720 1.75771 A27 1.84328 -0.02139 0.00000 -0.04073 -0.04115 1.80213 A28 1.50307 0.01593 0.00000 0.03604 0.03707 1.54013 A29 1.84328 -0.02139 0.00000 -0.04073 -0.04115 1.80213 A30 1.78491 0.00191 0.00000 -0.02639 -0.02720 1.75771 D1 -2.80381 -0.01750 0.00000 -0.08249 -0.08145 -2.88526 D2 0.45078 -0.00309 0.00000 -0.03086 -0.03077 0.42001 D3 -0.14563 -0.01320 0.00000 -0.04691 -0.04613 -0.19177 D4 3.10896 0.00120 0.00000 0.00473 0.00455 3.11351 D5 -1.69987 0.02899 0.00000 0.07306 0.07235 -1.62752 D6 2.80381 0.01750 0.00000 0.08156 0.08145 2.88526 D7 0.14563 0.01320 0.00000 0.04698 0.04613 0.19177 D8 1.32872 0.01459 0.00000 0.02143 0.02167 1.35039 D9 -0.45078 0.00309 0.00000 0.02993 0.03077 -0.42001 D10 -3.10896 -0.00120 0.00000 -0.00465 -0.00455 -3.11351 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08358 0.00075 0.00000 0.00753 0.00705 2.09062 D13 -2.10078 -0.00194 0.00000 -0.01341 -0.01315 -2.11393 D14 2.10078 0.00194 0.00000 0.01341 0.01315 2.11393 D15 -2.09883 0.00269 0.00000 0.02094 0.02019 -2.07864 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08358 -0.00075 0.00000 -0.00753 -0.00705 -2.09062 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09883 -0.00269 0.00000 -0.02094 -0.02019 2.07864 D20 1.69987 -0.02899 0.00000 -0.07306 -0.07235 1.62752 D21 -1.32872 -0.01459 0.00000 -0.02143 -0.02167 -1.35039 D22 -0.14563 -0.01320 0.00000 -0.04698 -0.04613 -0.19177 D23 3.10896 0.00120 0.00000 0.00465 0.00455 3.11351 D24 -2.80381 -0.01750 0.00000 -0.08156 -0.08145 -2.88526 D25 0.45078 -0.00309 0.00000 -0.02993 -0.03077 0.42001 D26 0.14563 0.01320 0.00000 0.04691 0.04613 0.19177 D27 2.80381 0.01750 0.00000 0.08249 0.08145 2.88526 D28 -3.10896 -0.00120 0.00000 -0.00473 -0.00455 -3.11351 D29 -0.45078 0.00309 0.00000 0.03086 0.03077 -0.42001 D30 1.69987 -0.02899 0.00000 -0.07338 -0.07235 1.62752 D31 -1.32872 -0.01459 0.00000 -0.02174 -0.02167 -1.35039 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08358 -0.00075 0.00000 -0.00749 -0.00705 -2.09062 D34 2.10078 0.00194 0.00000 0.01343 0.01315 2.11393 D35 -2.10078 -0.00194 0.00000 -0.01343 -0.01315 -2.11393 D36 2.09883 -0.00269 0.00000 -0.02092 -0.02019 2.07864 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08358 0.00075 0.00000 0.00749 0.00705 2.09062 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09883 0.00269 0.00000 0.02092 0.02019 -2.07864 D41 -1.69987 0.02899 0.00000 0.07338 0.07235 -1.62752 D42 1.32872 0.01459 0.00000 0.02174 0.02167 1.35039 Item Value Threshold Converged? Maximum Force 0.028988 0.000450 NO RMS Force 0.012424 0.000300 NO Maximum Displacement 0.136922 0.001800 NO RMS Displacement 0.041765 0.001200 NO Predicted change in Energy=-1.876935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584841 3.369967 0.308681 2 6 0 2.039232 2.116633 0.087136 3 6 0 2.364978 1.003821 0.844207 4 6 0 4.065218 0.472802 -0.803979 5 6 0 3.679986 1.604193 -1.503386 6 6 0 4.285082 2.838948 -1.339506 7 1 0 2.147286 4.247980 -0.131391 8 1 0 1.450634 1.970305 -0.801047 9 1 0 2.779111 1.555395 -2.088852 10 1 0 5.201656 2.907289 -0.779370 11 1 0 4.127489 3.629523 -2.050969 12 1 0 3.155613 3.546308 1.204032 13 1 0 1.763132 0.113756 0.804301 14 1 0 2.931062 1.129713 1.750977 15 1 0 4.977105 0.490693 -0.232425 16 1 0 3.743335 -0.504700 -1.115277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384781 0.000000 3 C 2.435935 1.384781 0.000000 4 C 3.438473 2.756971 2.426791 0.000000 5 C 2.756971 2.341886 2.756971 1.384781 0.000000 6 C 2.426791 2.756971 3.438473 2.435935 1.384781 7 H 1.075186 2.145244 3.394665 4.287518 3.349799 8 H 2.115886 1.075512 2.115886 3.013067 2.365868 9 H 3.013067 2.365868 3.013067 2.115886 1.075512 10 H 2.871523 3.372966 3.782319 2.686787 2.130197 11 H 2.831092 3.349799 4.287518 3.394665 2.145244 12 H 1.076351 2.130197 2.686787 3.782319 3.372966 13 H 3.394665 2.145244 1.075186 2.831092 3.349799 14 H 2.686787 2.130197 1.076351 2.871523 3.372966 15 H 3.782319 3.372966 2.871523 1.076351 2.130197 16 H 4.287518 3.349799 2.831092 1.075186 2.145244 6 7 8 9 10 6 C 0.000000 7 H 2.831092 0.000000 8 H 3.013067 2.474180 0.000000 9 H 2.115886 3.388343 1.896165 0.000000 10 H 1.076351 3.398015 3.866339 3.067749 0.000000 11 H 1.075186 2.826389 3.388343 2.474180 1.814504 12 H 2.871523 1.814504 3.067749 3.866339 2.920363 13 H 4.287518 4.256160 2.474180 3.388343 4.704815 14 H 3.782319 3.725749 3.067749 3.866339 3.836408 15 H 2.686787 4.704815 3.866339 3.067749 2.487871 16 H 3.394665 5.109146 3.388343 2.474180 3.725749 11 12 13 14 15 11 H 0.000000 12 H 3.398015 0.000000 13 H 5.109146 3.725749 0.000000 14 H 4.704815 2.487871 1.814504 0.000000 15 H 3.725749 3.836408 3.398015 2.920363 0.000000 16 H 4.256160 4.704815 2.826389 3.398015 1.814504 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 -1.217967 1.213396 -0.201446 2 6 0 0.000000 1.170943 0.456105 3 6 0 1.217967 1.213396 -0.201446 4 6 0 1.217967 -1.213396 -0.201446 5 6 0 0.000000 -1.170943 0.456105 6 6 0 -1.217967 -1.213396 -0.201446 7 1 0 -2.128080 1.413194 0.335024 8 1 0 0.000000 0.948083 1.508274 9 1 0 0.000000 -0.948083 1.508274 10 1 0 -1.243936 -1.460182 -1.248801 11 1 0 -2.128080 -1.413194 0.335024 12 1 0 -1.243936 1.460182 -1.248801 13 1 0 2.128080 1.413194 0.335024 14 1 0 1.243936 1.460182 -1.248801 15 1 0 1.243936 -1.460182 -1.248801 16 1 0 2.128080 -1.413194 0.335024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4346926 3.6022126 2.3210596 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 226.4751879710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.550872371 A.U. after 10 cycles Convg = 0.7436D-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 -0.004059725 -0.016009333 -0.006561898 2 6 -0.027649088 0.014934372 0.054633885 3 6 -0.001446833 0.012110301 -0.012926171 4 6 -0.008614641 0.014348949 -0.005977809 5 6 0.056066346 -0.011211619 -0.026518547 6 6 -0.011227534 -0.013770684 0.000386464 7 1 0.005478540 -0.003100271 -0.006812200 8 1 -0.008502357 0.003160281 0.010472556 9 1 0.010779823 -0.002861926 -0.008219287 10 1 -0.003242522 0.000044405 0.002260467 11 1 -0.007333298 0.000901120 0.005607395 12 1 0.002105523 -0.001625895 -0.002923845 13 1 0.005662548 -0.001119993 -0.007260393 14 1 0.002240276 -0.000175703 -0.003252065 15 1 -0.003107769 0.001494598 0.001932247 16 1 -0.007149289 0.002881398 0.005159202 ------------------------------------------------------------------- Cartesian Forces: Max 0.056066346 RMS 0.014432766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023644015 RMS 0.009931877 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 --- 0.05534 0.01735 0.01829 0.01969 0.02250 Eigenvalues --- 0.03481 0.04401 0.00660 0.05697 0.05747 Eigenvalues --- 0.05763 0.05856 0.06371 0.07460 0.07614 Eigenvalues --- 0.07771 0.07836 0.08056 0.08081 0.08247 Eigenvalues --- 0.08644 0.09985 0.12579 0.15765 0.15777 Eigenvalues --- 0.16275 0.17574 0.33683 0.36024 0.36026 Eigenvalues --- 0.36028 0.36028 0.36057 0.36059 0.36059 Eigenvalues --- 0.36062 0.36367 0.39229 0.39956 0.41336 Eigenvalues --- 0.42893 0.536851000.000001000.000001000.00000 Eigenvalues --- 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 0.06593 0.00417 0.00346 -0.06593 0.00000 R6 R7 R8 R9 R10 1 0.57275 -0.00417 -0.00346 -0.06593 -0.00346 R11 R12 R13 R14 R15 1 -0.00417 0.06593 0.00000 0.00346 0.00417 R16 A1 A2 A3 A4 1 -0.57275 -0.02831 -0.02142 -0.02062 0.00000 A5 A6 A7 A8 A9 1 -0.01296 0.01296 -0.11026 0.02831 0.02142 A10 A11 A12 A13 A14 1 -0.04097 -0.01005 0.02062 -0.11026 -0.01005 A15 A16 A17 A18 A19 1 -0.04097 0.02142 0.02831 0.02062 0.00000 A20 A21 A22 A23 A24 1 0.01296 -0.01296 -0.02142 -0.02831 -0.02062 A25 A26 A27 A28 A29 1 0.11026 0.04097 0.01005 0.11026 0.01005 A30 D1 D2 D3 D4 1 0.04097 0.17149 0.17035 -0.01278 -0.01393 D5 D6 D7 D8 D9 1 0.05955 0.17149 -0.01278 0.05841 0.17035 D10 D11 D12 D13 D14 1 -0.01393 0.00000 -0.00688 -0.00337 0.00337 D15 D16 D17 D18 D19 1 -0.00351 0.00000 0.00688 0.00000 0.00351 D20 D21 D22 D23 D24 1 -0.05955 -0.05841 0.01278 0.01393 -0.17149 D25 D26 D27 D28 D29 1 -0.17035 0.01278 -0.17149 0.01393 -0.17035 D30 D31 D32 D33 D34 1 0.05955 0.05841 0.00000 -0.00688 -0.00337 D35 D36 D37 D38 D39 1 0.00337 -0.00351 0.00000 0.00688 0.00000 D40 D41 D42 1 0.00351 -0.05955 -0.05841 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06593 0.06593 0.00000 0.05534 2 R2 0.00417 0.00417 -0.01843 0.01735 3 R3 0.00346 0.00346 0.00000 0.01829 4 R4 -0.06593 -0.06593 0.00000 0.01969 5 R5 0.00000 0.00000 0.00176 0.02250 6 R6 0.57275 0.57275 0.00000 0.03481 7 R7 -0.00417 -0.00417 0.00000 0.04401 8 R8 -0.00346 -0.00346 0.00000 0.00660 9 R9 -0.06593 -0.06593 0.00000 0.05697 10 R10 -0.00346 -0.00346 0.00994 0.05747 11 R11 -0.00417 -0.00417 0.00000 0.05763 12 R12 0.06593 0.06593 0.00000 0.05856 13 R13 0.00000 0.00000 0.00000 0.06371 14 R14 0.00346 0.00346 0.00000 0.07460 15 R15 0.00417 0.00417 0.00241 0.07614 16 R16 -0.57275 -0.57275 0.00000 0.07771 17 A1 -0.02831 -0.02831 0.00478 0.07836 18 A2 -0.02142 -0.02142 0.00000 0.08056 19 A3 -0.02062 -0.02062 0.00000 0.08081 20 A4 0.00000 0.00000 0.00000 0.08247 21 A5 -0.01296 -0.01296 0.00261 0.08644 22 A6 0.01296 0.01296 0.00000 0.09985 23 A7 -0.11026 -0.11026 0.00000 0.12579 24 A8 0.02831 0.02831 0.00000 0.15765 25 A9 0.02142 0.02142 0.00000 0.15777 26 A10 -0.04097 -0.04097 -0.01469 0.16275 27 A11 -0.01005 -0.01005 0.00000 0.17574 28 A12 0.02062 0.02062 0.00900 0.33683 29 A13 -0.11026 -0.11026 -0.00148 0.36024 30 A14 -0.01005 -0.01005 0.00000 0.36026 31 A15 -0.04097 -0.04097 0.00000 0.36028 32 A16 0.02142 0.02142 0.00000 0.36028 33 A17 0.02831 0.02831 0.00000 0.36057 34 A18 0.02062 0.02062 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01296 0.01296 -0.00183 0.36062 37 A21 -0.01296 -0.01296 0.00000 0.36367 38 A22 -0.02142 -0.02142 0.00000 0.39229 39 A23 -0.02831 -0.02831 -0.00049 0.39956 40 A24 -0.02062 -0.02062 0.00000 0.41336 41 A25 0.11026 0.11026 0.00000 0.42893 42 A26 0.04097 0.04097 -0.03729 0.53685 43 A27 0.01005 0.01005 0.000001000.00000 44 A28 0.11026 0.11026 0.000001000.00000 45 A29 0.01005 0.01005 0.000001000.00000 46 A30 0.04097 0.04097 0.000001000.00000 47 D1 0.17149 0.17149 0.000001000.00000 48 D2 0.17035 0.17035 0.000001000.00000 49 D3 -0.01278 -0.01278 0.000001000.00000 50 D4 -0.01393 -0.01393 0.000001000.00000 51 D5 0.05955 0.05955 0.000001000.00000 52 D6 0.17149 0.17149 0.000001000.00000 53 D7 -0.01278 -0.01278 0.000001000.00000 54 D8 0.05841 0.05841 0.000001000.00000 55 D9 0.17035 0.17035 0.000001000.00000 56 D10 -0.01393 -0.01393 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00688 -0.00688 0.000001000.00000 59 D13 -0.00337 -0.00337 0.000001000.00000 60 D14 0.00337 0.00337 0.000001000.00000 61 D15 -0.00351 -0.00351 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00688 0.00688 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00351 0.00351 0.000001000.00000 66 D20 -0.05955 -0.05955 0.000001000.00000 67 D21 -0.05841 -0.05841 0.000001000.00000 68 D22 0.01278 0.01278 0.000001000.00000 69 D23 0.01393 0.01393 0.000001000.00000 70 D24 -0.17149 -0.17149 0.000001000.00000 71 D25 -0.17035 -0.17035 0.000001000.00000 72 D26 0.01278 0.01278 0.000001000.00000 73 D27 -0.17149 -0.17149 0.000001000.00000 74 D28 0.01393 0.01393 0.000001000.00000 75 D29 -0.17035 -0.17035 0.000001000.00000 76 D30 0.05955 0.05955 0.000001000.00000 77 D31 0.05841 0.05841 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00688 -0.00688 0.000001000.00000 80 D34 -0.00337 -0.00337 0.000001000.00000 81 D35 0.00337 0.00337 0.000001000.00000 82 D36 -0.00351 -0.00351 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00688 0.00688 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00351 0.00351 0.000001000.00000 87 D41 -0.05955 -0.05955 0.000001000.00000 88 D42 -0.05841 -0.05841 0.000001000.00000 RFO step: Lambda0=5.534139172D-02 Lambda=-1.59634126D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.04127084 RMS(Int)= 0.00116235 Iteration 2 RMS(Cart)= 0.00143701 RMS(Int)= 0.00037532 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00037531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61686 -0.02056 0.00000 -0.00547 -0.00549 2.61136 R2 2.03181 -0.00197 0.00000 -0.00159 -0.00159 2.03022 R3 2.03401 -0.00158 0.00000 -0.00147 -0.00147 2.03254 R4 2.61686 -0.02056 0.00000 -0.00556 -0.00549 2.61136 R5 2.03242 -0.00443 0.00000 0.00143 0.00143 2.03385 R6 4.58597 0.01868 0.00000 -0.08677 -0.08753 4.49844 R7 2.03181 -0.00197 0.00000 -0.00160 -0.00159 2.03022 R8 2.03401 -0.00158 0.00000 -0.00147 -0.00147 2.03254 R9 2.61686 -0.02056 0.00000 -0.00556 -0.00549 2.61136 R10 2.03401 -0.00158 0.00000 -0.00147 -0.00147 2.03254 R11 2.03181 -0.00197 0.00000 -0.00160 -0.00159 2.03022 R12 2.61686 -0.02056 0.00000 -0.00547 -0.00549 2.61136 R13 2.03242 -0.00443 0.00000 0.00143 0.00143 2.03385 R14 2.03401 -0.00158 0.00000 -0.00147 -0.00147 2.03254 R15 2.03181 -0.00197 0.00000 -0.00159 -0.00159 2.03022 R16 4.58597 0.01868 0.00000 -0.08753 -0.08753 4.49844 A1 2.10979 -0.00140 0.00000 0.00132 0.00134 2.11114 A2 2.08323 -0.00123 0.00000 -0.00119 -0.00080 2.08243 A3 2.00698 0.00352 0.00000 0.00670 0.00610 2.01308 A4 2.14978 0.00751 0.00000 -0.01990 -0.02047 2.12931 A5 2.06109 -0.00456 0.00000 0.00554 0.00494 2.06603 A6 2.06109 -0.00456 0.00000 0.00556 0.00494 2.06603 A7 1.54013 0.01303 0.00000 0.04075 0.04180 1.58193 A8 2.10979 -0.00140 0.00000 0.00136 0.00134 2.11114 A9 2.08323 -0.00123 0.00000 -0.00116 -0.00080 2.08243 A10 1.75771 0.00154 0.00000 -0.01771 -0.01830 1.73941 A11 1.80213 -0.01735 0.00000 -0.04039 -0.04068 1.76145 A12 2.00698 0.00352 0.00000 0.00673 0.00610 2.01308 A13 1.54013 0.01303 0.00000 0.04075 0.04180 1.58193 A14 1.80213 -0.01735 0.00000 -0.04039 -0.04068 1.76145 A15 1.75771 0.00154 0.00000 -0.01771 -0.01830 1.73941 A16 2.08323 -0.00123 0.00000 -0.00116 -0.00080 2.08243 A17 2.10979 -0.00140 0.00000 0.00136 0.00134 2.11114 A18 2.00698 0.00352 0.00000 0.00673 0.00610 2.01308 A19 2.14978 0.00751 0.00000 -0.01990 -0.02047 2.12931 A20 2.06109 -0.00456 0.00000 0.00556 0.00494 2.06603 A21 2.06109 -0.00456 0.00000 0.00554 0.00494 2.06603 A22 2.08323 -0.00123 0.00000 -0.00119 -0.00080 2.08243 A23 2.10979 -0.00140 0.00000 0.00132 0.00134 2.11114 A24 2.00698 0.00352 0.00000 0.00670 0.00610 2.01308 A25 1.54013 0.01303 0.00000 0.04090 0.04180 1.58193 A26 1.75771 0.00154 0.00000 -0.01766 -0.01830 1.73941 A27 1.80213 -0.01735 0.00000 -0.04038 -0.04068 1.76145 A28 1.54013 0.01303 0.00000 0.04090 0.04180 1.58193 A29 1.80213 -0.01735 0.00000 -0.04038 -0.04068 1.76145 A30 1.75771 0.00154 0.00000 -0.01766 -0.01830 1.73941 D1 -2.88526 -0.01410 0.00000 -0.07278 -0.07262 -2.95789 D2 0.42001 -0.00190 0.00000 -0.00972 -0.00965 0.41036 D3 -0.19177 -0.01098 0.00000 -0.05371 -0.05383 -0.24560 D4 3.11351 0.00122 0.00000 0.00935 0.00914 3.12265 D5 -1.62752 0.02364 0.00000 0.07704 0.07682 -1.55070 D6 2.88526 0.01410 0.00000 0.07301 0.07262 2.95789 D7 0.19177 0.01098 0.00000 0.05369 0.05383 0.24560 D8 1.35039 0.01144 0.00000 0.01399 0.01384 1.36423 D9 -0.42001 0.00190 0.00000 0.00995 0.00965 -0.41036 D10 -3.11351 -0.00122 0.00000 -0.00937 -0.00914 -3.12265 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09062 0.00031 0.00000 0.00513 0.00472 2.09534 D13 -2.11393 -0.00133 0.00000 -0.00825 -0.00813 -2.12205 D14 2.11393 0.00133 0.00000 0.00825 0.00813 2.12205 D15 -2.07864 0.00164 0.00000 0.01338 0.01284 -2.06580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09062 -0.00031 0.00000 -0.00513 -0.00472 -2.09534 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07864 -0.00164 0.00000 -0.01338 -0.01284 2.06580 D20 1.62752 -0.02364 0.00000 -0.07704 -0.07682 1.55070 D21 -1.35039 -0.01144 0.00000 -0.01399 -0.01384 -1.36423 D22 -0.19177 -0.01098 0.00000 -0.05369 -0.05383 -0.24560 D23 3.11351 0.00122 0.00000 0.00937 0.00914 3.12265 D24 -2.88526 -0.01410 0.00000 -0.07301 -0.07262 -2.95789 D25 0.42001 -0.00190 0.00000 -0.00995 -0.00965 0.41036 D26 0.19177 0.01098 0.00000 0.05371 0.05383 0.24560 D27 2.88526 0.01410 0.00000 0.07278 0.07262 2.95789 D28 -3.11351 -0.00122 0.00000 -0.00935 -0.00914 -3.12265 D29 -0.42001 0.00190 0.00000 0.00972 0.00965 -0.41036 D30 1.62752 -0.02364 0.00000 -0.07696 -0.07682 1.55070 D31 -1.35039 -0.01144 0.00000 -0.01391 -0.01384 -1.36423 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09062 -0.00031 0.00000 -0.00514 -0.00472 -2.09534 D34 2.11393 0.00133 0.00000 0.00824 0.00813 2.12205 D35 -2.11393 -0.00133 0.00000 -0.00824 -0.00813 -2.12205 D36 2.07864 -0.00164 0.00000 -0.01338 -0.01284 2.06580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09062 0.00031 0.00000 0.00514 0.00472 2.09534 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07864 0.00164 0.00000 0.01338 0.01284 -2.06580 D41 -1.62752 0.02364 0.00000 0.07696 0.07682 -1.55070 D42 1.35039 0.01144 0.00000 0.01391 0.01384 1.36423 Item Value Threshold Converged? Maximum Force 0.023644 0.000450 NO RMS Force 0.009932 0.000300 NO Maximum Displacement 0.120653 0.001800 NO RMS Displacement 0.041564 0.001200 NO Predicted change in Energy=-1.499604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598671 3.355611 0.293471 2 6 0 2.004733 2.122886 0.100599 3 6 0 2.380496 1.007633 0.824885 4 6 0 4.048283 0.486750 -0.791842 5 6 0 3.694085 1.595267 -1.537033 6 6 0 4.266458 2.834728 -1.323256 7 1 0 2.187365 4.242902 -0.151231 8 1 0 1.386787 1.983382 -0.769480 9 1 0 2.811994 1.538261 -2.151053 10 1 0 5.158405 2.907025 -0.726542 11 1 0 4.107785 3.643117 -2.012856 12 1 0 3.205016 3.517107 1.167043 13 1 0 1.802660 0.102760 0.785801 14 1 0 2.983312 1.131156 1.707051 15 1 0 4.936701 0.521074 -0.186533 16 1 0 3.723081 -0.497025 -1.075824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.417230 1.381874 0.000000 4 C 3.392586 2.765770 2.380470 0.000000 5 C 2.765770 2.411251 2.765770 1.381874 0.000000 6 C 2.380470 2.765770 3.392586 2.417230 1.381874 7 H 1.074345 2.142718 3.384828 4.240528 3.346733 8 H 2.116965 1.076270 2.116965 3.053517 2.462396 9 H 3.053517 2.462396 3.053517 2.116965 1.076270 10 H 2.791754 3.353309 3.705589 2.663524 2.126460 11 H 2.771142 3.346733 4.240528 3.384828 2.142718 12 H 1.075576 2.126460 2.663524 3.705589 3.353309 13 H 3.384828 2.142718 1.074345 2.771142 3.346733 14 H 2.663524 2.126460 1.075576 2.791754 3.353309 15 H 3.705589 3.353309 2.791754 1.075576 2.126460 16 H 4.240528 3.346733 2.771142 1.074345 2.142718 6 7 8 9 10 6 C 0.000000 7 H 2.771142 0.000000 8 H 3.053517 2.475599 0.000000 9 H 2.116965 3.421189 2.034230 0.000000 10 H 1.075576 3.307965 3.883305 3.067310 0.000000 11 H 1.074345 2.741060 3.421189 2.475599 1.816656 12 H 2.791754 1.816656 3.067310 3.883305 2.788116 13 H 4.240528 4.262253 2.475599 3.421189 4.627321 14 H 3.705589 3.710756 3.067310 3.883305 3.715792 15 H 2.663524 4.627321 3.883305 3.067310 2.456323 16 H 3.384828 5.067564 3.421189 2.475599 3.710756 11 12 13 14 15 11 H 0.000000 12 H 3.307965 0.000000 13 H 5.067564 3.710756 0.000000 14 H 4.627321 2.456323 1.816656 0.000000 15 H 3.710756 3.715792 3.307965 2.788116 0.000000 16 H 4.262253 4.627321 2.741060 3.307965 1.816656 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 -1.208615 1.190235 -0.203336 2 6 0 0.000000 1.205625 0.466431 3 6 0 1.208615 1.190235 -0.203336 4 6 0 1.208615 -1.190235 -0.203336 5 6 0 0.000000 -1.205625 0.466431 6 6 0 -1.208615 -1.190235 -0.203336 7 1 0 -2.131126 1.370530 0.316936 8 1 0 0.000000 1.017115 1.526063 9 1 0 0.000000 -1.017115 1.526063 10 1 0 -1.228161 -1.394058 -1.259242 11 1 0 -2.131126 -1.370530 0.316936 12 1 0 -1.228161 1.394058 -1.259242 13 1 0 2.131126 1.370530 0.316936 14 1 0 1.228161 1.394058 -1.259242 15 1 0 1.228161 -1.394058 -1.259242 16 1 0 2.131126 -1.370530 0.316936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4645958 3.6340525 2.3518907 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 227.1581383110 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) = -231.565838696 A.U. after 10 cycles Convg = 0.7338D-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 -0.002817941 -0.011274583 -0.009012502 2 6 -0.017352174 0.011764716 0.044856674 3 6 -0.001152751 0.006645997 -0.013068439 4 6 -0.010420061 0.009540362 -0.004084853 5 6 0.045978193 -0.008014614 -0.016534793 6 6 -0.012085252 -0.008380218 -0.000028916 7 1 0.003913956 -0.002339902 -0.005062317 8 1 -0.006725607 0.002622417 0.008825536 9 1 0.009079992 -0.002313985 -0.006496165 10 1 -0.002347785 0.000235138 0.001486158 11 1 -0.005463476 0.000588856 0.004028019 12 1 0.001443484 -0.000948950 -0.002189040 13 1 0.004059575 -0.000772772 -0.005417004 14 1 0.001499486 -0.000346268 -0.002325444 15 1 -0.002291784 0.000837820 0.001349753 16 1 -0.005317857 0.002155986 0.003673332 ------------------------------------------------------------------- Cartesian Forces: Max 0.045978193 RMS 0.011406481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019161355 RMS 0.007692680 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 --- 0.04538 0.01371 0.01788 0.01999 0.02349 Eigenvalues --- 0.03625 0.00647 0.04568 0.05793 0.05817 Eigenvalues --- 0.05943 0.06047 0.06706 0.07537 0.07589 Eigenvalues --- 0.07719 0.07821 0.07828 0.08004 0.08395 Eigenvalues --- 0.08987 0.09702 0.13007 0.15552 0.15584 Eigenvalues --- 0.16302 0.17690 0.33651 0.36025 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39227 0.40020 0.41266 Eigenvalues --- 0.43582 0.537401000.000001000.000001000.00000 Eigenvalues --- 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 0.00003 0.00000 0.00000 -0.00003 0.00000 R6 R7 R8 R9 R10 1 0.44677 0.00000 0.00000 -0.00003 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00003 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44677 0.00083 -0.03946 -0.03006 0.00000 A5 A6 A7 A8 A9 1 0.00958 -0.00958 -0.08555 -0.00083 0.03946 A10 A11 A12 A13 A14 1 -0.11756 0.03837 0.03006 -0.08555 0.03837 A15 A16 A17 A18 A19 1 -0.11756 0.03946 -0.00083 0.03006 0.00000 A20 A21 A22 A23 A24 1 -0.00958 0.00958 -0.03946 0.00083 -0.03006 A25 A26 A27 A28 A29 1 0.08555 0.11756 -0.03837 0.08555 -0.03837 A30 D1 D2 D3 D4 1 0.11756 0.23814 0.23933 0.04777 0.04897 D5 D6 D7 D8 D9 1 0.04741 0.23814 0.04777 0.04860 0.23933 D10 D11 D12 D13 D14 1 0.04897 0.00000 0.02564 0.03237 -0.03237 D15 D16 D17 D18 D19 1 -0.00673 0.00000 -0.02564 0.00000 0.00673 D20 D21 D22 D23 D24 1 -0.04741 -0.04860 -0.04777 -0.04897 -0.23814 D25 D26 D27 D28 D29 1 -0.23933 -0.04777 -0.23814 -0.04897 -0.23933 D30 D31 D32 D33 D34 1 0.04741 0.04860 0.00000 0.02564 0.03237 D35 D36 D37 D38 D39 1 -0.03237 -0.00673 0.00000 -0.02564 0.00000 D40 D41 D42 1 0.00673 -0.04741 -0.04860 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9153 Tangent TS vect // Eig F Eigenval 1 R1 0.06590 0.00003 0.00000 0.04538 2 R2 0.00417 0.00000 -0.02963 0.01371 3 R3 0.00346 0.00000 0.00000 0.01788 4 R4 -0.06590 -0.00003 0.00000 0.01999 5 R5 0.00000 0.00000 0.00902 0.02349 6 R6 0.57276 0.44677 0.00000 0.03625 7 R7 -0.00417 0.00000 0.00000 0.00647 8 R8 -0.00346 0.00000 0.00000 0.04568 9 R9 -0.06590 -0.00003 0.00000 0.05793 10 R10 -0.00346 0.00000 0.00000 0.05817 11 R11 -0.00417 0.00000 -0.01583 0.05943 12 R12 0.06590 0.00003 0.00000 0.06047 13 R13 0.00000 0.00000 0.00000 0.06706 14 R14 0.00346 0.00000 0.00000 0.07537 15 R15 0.00417 0.00000 0.00684 0.07589 16 R16 -0.57276 -0.44677 0.00000 0.07719 17 A1 -0.02880 0.00083 0.00492 0.07821 18 A2 -0.01975 -0.03946 0.00000 0.07828 19 A3 -0.01896 -0.03006 0.00000 0.08004 20 A4 0.00000 0.00000 0.00000 0.08395 21 A5 -0.01293 0.00958 0.00640 0.08987 22 A6 0.01293 -0.00958 0.00000 0.09702 23 A7 -0.10939 -0.08555 0.00000 0.13007 24 A8 0.02880 -0.00083 0.00000 0.15552 25 A9 0.01975 0.03946 0.00000 0.15584 26 A10 -0.04080 -0.11756 -0.02278 0.16302 27 A11 -0.01086 0.03837 0.00000 0.17690 28 A12 0.01896 0.03006 0.01482 0.33651 29 A13 -0.10939 -0.08555 -0.00198 0.36025 30 A14 -0.01086 0.03837 0.00000 0.36028 31 A15 -0.04080 -0.11756 0.00000 0.36028 32 A16 0.01975 0.03946 0.00000 0.36028 33 A17 0.02880 -0.00083 0.00000 0.36059 34 A18 0.01896 0.03006 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01293 -0.00958 -0.00263 0.36064 37 A21 -0.01293 0.00958 0.00000 0.36367 38 A22 -0.01975 -0.03946 0.00000 0.39227 39 A23 -0.02880 0.00083 -0.00321 0.40020 40 A24 -0.01896 -0.03006 0.00000 0.41266 41 A25 0.10939 0.08555 0.00000 0.43582 42 A26 0.04080 0.11756 -0.05591 0.53740 43 A27 0.01086 -0.03837 0.000001000.00000 44 A28 0.10939 0.08555 0.000001000.00000 45 A29 0.01086 -0.03837 0.000001000.00000 46 A30 0.04080 0.11756 0.000001000.00000 47 D1 0.17188 0.23814 0.000001000.00000 48 D2 0.17027 0.23933 0.000001000.00000 49 D3 -0.01245 0.04777 0.000001000.00000 50 D4 -0.01407 0.04897 0.000001000.00000 51 D5 0.06062 0.04741 0.000001000.00000 52 D6 0.17188 0.23814 0.000001000.00000 53 D7 -0.01245 0.04777 0.000001000.00000 54 D8 0.05901 0.04860 0.000001000.00000 55 D9 0.17027 0.23933 0.000001000.00000 56 D10 -0.01407 0.04897 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00619 0.02564 0.000001000.00000 59 D13 -0.00200 0.03237 0.000001000.00000 60 D14 0.00200 -0.03237 0.000001000.00000 61 D15 -0.00419 -0.00673 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00619 -0.02564 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00419 0.00673 0.000001000.00000 66 D20 -0.06062 -0.04741 0.000001000.00000 67 D21 -0.05901 -0.04860 0.000001000.00000 68 D22 0.01245 -0.04777 0.000001000.00000 69 D23 0.01407 -0.04897 0.000001000.00000 70 D24 -0.17188 -0.23814 0.000001000.00000 71 D25 -0.17027 -0.23933 0.000001000.00000 72 D26 0.01245 -0.04777 0.000001000.00000 73 D27 -0.17188 -0.23814 0.000001000.00000 74 D28 0.01407 -0.04897 0.000001000.00000 75 D29 -0.17027 -0.23933 0.000001000.00000 76 D30 0.06062 0.04741 0.000001000.00000 77 D31 0.05901 0.04860 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00619 0.02564 0.000001000.00000 80 D34 -0.00200 0.03237 0.000001000.00000 81 D35 0.00200 -0.03237 0.000001000.00000 82 D36 -0.00419 -0.00673 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00619 -0.02564 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00419 0.00673 0.000001000.00000 87 D41 -0.06062 -0.04741 0.000001000.00000 88 D42 -0.05901 -0.04860 0.000001000.00000 RFO step: Lambda0=4.538145609D-02 Lambda=-3.27985008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.04376559 RMS(Int)= 0.00117002 Iteration 2 RMS(Cart)= 0.00159240 RMS(Int)= 0.00031208 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00031207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.01403 0.00000 -0.00319 -0.00319 2.60817 R2 2.03022 -0.00134 0.00000 -0.00135 -0.00135 2.02887 R3 2.03254 -0.00111 0.00000 -0.00133 -0.00133 2.03122 R4 2.61136 -0.01403 0.00000 -0.00319 -0.00319 2.60817 R5 2.03385 -0.00361 0.00000 0.00094 0.00094 2.03480 R6 4.49844 0.01223 0.00000 -0.09137 -0.09139 4.40705 R7 2.03022 -0.00134 0.00000 -0.00135 -0.00135 2.02887 R8 2.03254 -0.00111 0.00000 -0.00133 -0.00133 2.03122 R9 2.61136 -0.01403 0.00000 -0.00319 -0.00319 2.60817 R10 2.03254 -0.00111 0.00000 -0.00133 -0.00133 2.03122 R11 2.03022 -0.00134 0.00000 -0.00135 -0.00135 2.02887 R12 2.61136 -0.01403 0.00000 -0.00319 -0.00319 2.60817 R13 2.03385 -0.00361 0.00000 0.00094 0.00094 2.03480 R14 2.03254 -0.00111 0.00000 -0.00133 -0.00133 2.03122 R15 2.03022 -0.00134 0.00000 -0.00135 -0.00135 2.02887 R16 4.49844 0.01223 0.00000 -0.09139 -0.09139 4.40705 A1 2.11114 -0.00111 0.00000 0.00134 0.00126 2.11240 A2 2.08243 -0.00069 0.00000 -0.00152 -0.00098 2.08145 A3 2.01308 0.00235 0.00000 0.00510 0.00453 2.01761 A4 2.12931 0.00663 0.00000 -0.01411 -0.01448 2.11483 A5 2.06603 -0.00420 0.00000 0.00177 0.00130 2.06733 A6 2.06603 -0.00420 0.00000 0.00177 0.00130 2.06733 A7 1.58193 0.01053 0.00000 0.04388 0.04440 1.62634 A8 2.11114 -0.00111 0.00000 0.00134 0.00126 2.11240 A9 2.08243 -0.00069 0.00000 -0.00152 -0.00098 2.08145 A10 1.73941 0.00155 0.00000 -0.01126 -0.01173 1.72769 A11 1.76145 -0.01401 0.00000 -0.04626 -0.04645 1.71500 A12 2.01308 0.00235 0.00000 0.00510 0.00453 2.01761 A13 1.58193 0.01053 0.00000 0.04388 0.04440 1.62634 A14 1.76145 -0.01401 0.00000 -0.04626 -0.04645 1.71500 A15 1.73941 0.00155 0.00000 -0.01126 -0.01173 1.72769 A16 2.08243 -0.00069 0.00000 -0.00152 -0.00098 2.08145 A17 2.11114 -0.00111 0.00000 0.00134 0.00126 2.11240 A18 2.01308 0.00235 0.00000 0.00510 0.00453 2.01761 A19 2.12931 0.00663 0.00000 -0.01411 -0.01448 2.11483 A20 2.06603 -0.00420 0.00000 0.00177 0.00130 2.06733 A21 2.06603 -0.00420 0.00000 0.00177 0.00130 2.06733 A22 2.08243 -0.00069 0.00000 -0.00152 -0.00098 2.08145 A23 2.11114 -0.00111 0.00000 0.00134 0.00126 2.11240 A24 2.01308 0.00235 0.00000 0.00510 0.00453 2.01761 A25 1.58193 0.01053 0.00000 0.04389 0.04440 1.62634 A26 1.73941 0.00155 0.00000 -0.01125 -0.01173 1.72769 A27 1.76145 -0.01401 0.00000 -0.04626 -0.04645 1.71500 A28 1.58193 0.01053 0.00000 0.04389 0.04440 1.62634 A29 1.76145 -0.01401 0.00000 -0.04626 -0.04645 1.71500 A30 1.73941 0.00155 0.00000 -0.01125 -0.01173 1.72769 D1 -2.95789 -0.01101 0.00000 -0.06491 -0.06469 -3.02258 D2 0.41036 -0.00134 0.00000 -0.01112 -0.01105 0.39931 D3 -0.24560 -0.00897 0.00000 -0.05059 -0.05057 -0.29617 D4 3.12265 0.00070 0.00000 0.00320 0.00306 3.12571 D5 -1.55070 0.01916 0.00000 0.07886 0.07868 -1.47202 D6 2.95789 0.01101 0.00000 0.06491 0.06469 3.02258 D7 0.24560 0.00897 0.00000 0.05059 0.05057 0.29617 D8 1.36423 0.00949 0.00000 0.02507 0.02505 1.38928 D9 -0.41036 0.00134 0.00000 0.01112 0.01105 -0.39931 D10 -3.12265 -0.00070 0.00000 -0.00320 -0.00306 -3.12571 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09534 -0.00003 0.00000 0.00275 0.00219 2.09753 D13 -2.12205 -0.00123 0.00000 -0.00912 -0.00914 -2.13119 D14 2.12205 0.00123 0.00000 0.00912 0.00914 2.13119 D15 -2.06580 0.00119 0.00000 0.01187 0.01133 -2.05446 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09534 0.00003 0.00000 -0.00275 -0.00219 -2.09753 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06580 -0.00119 0.00000 -0.01187 -0.01133 2.05446 D20 1.55070 -0.01916 0.00000 -0.07886 -0.07868 1.47202 D21 -1.36423 -0.00949 0.00000 -0.02507 -0.02505 -1.38928 D22 -0.24560 -0.00897 0.00000 -0.05059 -0.05057 -0.29617 D23 3.12265 0.00070 0.00000 0.00320 0.00306 3.12571 D24 -2.95789 -0.01101 0.00000 -0.06491 -0.06469 -3.02258 D25 0.41036 -0.00134 0.00000 -0.01112 -0.01105 0.39931 D26 0.24560 0.00897 0.00000 0.05059 0.05057 0.29617 D27 2.95789 0.01101 0.00000 0.06491 0.06469 3.02258 D28 -3.12265 -0.00070 0.00000 -0.00320 -0.00306 -3.12571 D29 -0.41036 0.00134 0.00000 0.01112 0.01105 -0.39931 D30 1.55070 -0.01916 0.00000 -0.07886 -0.07868 1.47202 D31 -1.36423 -0.00949 0.00000 -0.02507 -0.02505 -1.38928 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09534 0.00003 0.00000 -0.00275 -0.00219 -2.09753 D34 2.12205 0.00123 0.00000 0.00912 0.00914 2.13119 D35 -2.12205 -0.00123 0.00000 -0.00912 -0.00914 -2.13119 D36 2.06580 -0.00119 0.00000 -0.01187 -0.01133 2.05446 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09534 -0.00003 0.00000 0.00275 0.00219 2.09753 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06580 0.00119 0.00000 0.01187 0.01133 -2.05446 D41 -1.55070 0.01916 0.00000 0.07886 0.07868 -1.47202 D42 1.36423 0.00949 0.00000 0.02507 0.02505 1.38928 Item Value Threshold Converged? Maximum Force 0.019161 0.000450 NO RMS Force 0.007693 0.000300 NO Maximum Displacement 0.129789 0.001800 NO RMS Displacement 0.043889 0.001200 NO Predicted change in Energy=-1.248582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612884 3.343867 0.276314 2 6 0 1.973978 2.130364 0.121014 3 6 0 2.395856 1.008232 0.804935 4 6 0 4.029762 0.497931 -0.778948 5 6 0 3.715244 1.586532 -1.566942 6 6 0 4.246790 2.833565 -1.307569 7 1 0 2.219666 4.237535 -0.170251 8 1 0 1.318106 2.000286 -0.722990 9 1 0 2.860164 1.518670 -2.217837 10 1 0 5.109365 2.915016 -0.671421 11 1 0 4.088629 3.653821 -1.981995 12 1 0 3.259026 3.492914 1.122270 13 1 0 1.834621 0.093733 0.767609 14 1 0 3.038907 1.124023 1.658417 15 1 0 4.889247 0.546126 -0.135273 16 1 0 3.703585 -0.489981 -1.044135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380184 0.000000 3 C 2.404522 1.380184 0.000000 4 C 3.349697 2.775071 2.332111 0.000000 5 C 2.775071 2.485349 2.775071 1.380184 0.000000 6 C 2.332111 2.775071 3.349697 2.404522 1.380184 7 H 1.073632 2.141348 3.377933 4.199000 3.348928 8 H 2.116664 1.076769 2.116664 3.100529 2.574824 9 H 3.100529 2.574824 3.100529 2.116664 1.076769 10 H 2.704540 3.327805 3.630232 2.649416 2.123771 11 H 2.715485 3.348928 4.199000 3.377933 2.141348 12 H 1.074874 2.123771 2.649416 3.630232 3.327805 13 H 3.377933 2.141348 1.073632 2.715485 3.348928 14 H 2.649416 2.123771 1.074874 2.704540 3.327805 15 H 3.630232 3.327805 2.704540 1.074874 2.123771 16 H 4.199000 3.348928 2.715485 1.073632 2.141348 6 7 8 9 10 6 C 0.000000 7 H 2.715485 0.000000 8 H 3.100529 2.474594 0.000000 9 H 2.116664 3.463391 2.201015 0.000000 10 H 1.074874 3.217234 3.900390 3.065957 0.000000 11 H 1.073632 2.667614 3.463391 2.474594 1.818059 12 H 2.704540 1.818059 3.065957 3.900390 2.641032 13 H 4.199000 4.266021 2.474594 3.463391 4.555699 14 H 3.630232 3.702586 3.065957 3.900390 3.594801 15 H 2.649416 4.555699 3.900390 3.065957 2.438760 16 H 3.377933 5.031411 3.463391 2.474594 3.702586 11 12 13 14 15 11 H 0.000000 12 H 3.217234 0.000000 13 H 5.031411 3.702586 0.000000 14 H 4.555699 2.438760 1.818059 0.000000 15 H 3.702586 3.594801 3.217234 2.641032 0.000000 16 H 4.266021 4.555699 2.667614 3.217234 1.818059 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 -1.202261 1.166056 -0.203090 2 6 0 0.000000 1.242674 0.470412 3 6 0 1.202261 1.166056 -0.203090 4 6 0 1.202261 -1.166056 -0.203090 5 6 0 0.000000 -1.242674 0.470412 6 6 0 -1.202261 -1.166056 -0.203090 7 1 0 -2.133011 1.333807 0.305094 8 1 0 0.000000 1.100507 1.537755 9 1 0 0.000000 -1.100507 1.537755 10 1 0 -1.219380 -1.320516 -1.266670 11 1 0 -2.133011 -1.333807 0.305094 12 1 0 -1.219380 1.320516 -1.266670 13 1 0 2.133011 1.333807 0.305094 14 1 0 1.219380 1.320516 -1.266670 15 1 0 1.219380 -1.320516 -1.266670 16 1 0 2.133011 -1.333807 0.305094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4878937 3.6658177 2.3761799 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 227.7494579429 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) = -231.578345132 A.U. after 10 cycles Convg = 0.7365D-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 -0.001374020 -0.007913078 -0.010415656 2 6 -0.009082994 0.008784645 0.035084621 3 6 -0.000377464 0.002811735 -0.012842986 4 6 -0.011366952 0.006243970 -0.002189949 5 6 0.035916002 -0.005269434 -0.008536702 6 6 -0.012363507 -0.004480843 0.000237382 7 1 0.002420408 -0.001621513 -0.003455460 8 1 -0.005383866 0.002197182 0.007497554 9 1 0.007710357 -0.001892404 -0.005195781 10 1 -0.001256553 0.000350764 0.000592536 11 1 -0.003741338 0.000302923 0.002517640 12 1 0.000648465 -0.000244211 -0.001254159 13 1 0.002528165 -0.000461852 -0.003717924 14 1 0.000630949 -0.000432720 -0.001211494 15 1 -0.001274070 0.000162255 0.000635201 16 1 -0.003633582 0.001462583 0.002255176 ------------------------------------------------------------------- Cartesian Forces: Max 0.035916002 RMS 0.008830750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014831287 RMS 0.005736241 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 --- 0.04482 0.01587 0.01731 0.02026 0.02576 Eigenvalues --- 0.03769 0.00635 0.04769 0.05775 0.05833 Eigenvalues --- 0.06112 0.06196 0.06894 0.07451 0.07501 Eigenvalues --- 0.07723 0.07737 0.07855 0.07886 0.08593 Eigenvalues --- 0.09285 0.09378 0.13531 0.15330 0.15361 Eigenvalues --- 0.16178 0.17889 0.33571 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39236 0.40056 0.41229 Eigenvalues --- 0.43556 0.532851000.000001000.000001000.00000 Eigenvalues --- 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 0.00011 0.00000 0.00000 -0.00011 0.00000 R6 R7 R8 R9 R10 1 0.43134 0.00000 0.00000 -0.00011 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00011 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43134 0.01316 -0.04371 -0.03350 0.00000 A5 A6 A7 A8 A9 1 0.01205 -0.01205 -0.08282 -0.01316 0.04371 A10 A11 A12 A13 A14 1 -0.11759 0.04295 0.03350 -0.08282 0.04295 A15 A16 A17 A18 A19 1 -0.11759 0.04371 -0.01316 0.03350 0.00000 A20 A21 A22 A23 A24 1 -0.01205 0.01205 -0.04371 0.01316 -0.03350 A25 A26 A27 A28 A29 1 0.08282 0.11759 -0.04295 0.08282 -0.04295 A30 D1 D2 D3 D4 1 0.11759 0.24005 0.24193 0.05537 0.05725 D5 D6 D7 D8 D9 1 0.04646 0.24005 0.05537 0.04834 0.24193 D10 D11 D12 D13 D14 1 0.05725 0.00000 0.03444 0.05125 -0.05125 D15 D16 D17 D18 D19 1 -0.01680 0.00000 -0.03444 0.00000 0.01680 D20 D21 D22 D23 D24 1 -0.04646 -0.04834 -0.05537 -0.05725 -0.24005 D25 D26 D27 D28 D29 1 -0.24193 -0.05537 -0.24005 -0.05725 -0.24193 D30 D31 D32 D33 D34 1 0.04646 0.04834 0.00000 0.03444 0.05125 D35 D36 D37 D38 D39 1 -0.05125 -0.01680 0.00000 -0.03444 0.00000 D40 D41 D42 1 0.01680 -0.04646 -0.04834 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8970 Tangent TS vect // Eig F Eigenval 1 R1 0.06586 0.00011 0.00000 0.04482 2 R2 0.00417 0.00000 -0.02341 0.01587 3 R3 0.00346 0.00000 0.00000 0.01731 4 R4 -0.06586 -0.00011 0.00000 0.02026 5 R5 0.00000 0.00000 0.01374 0.02576 6 R6 0.57321 0.43134 0.00000 0.03769 7 R7 -0.00417 0.00000 0.00000 0.00635 8 R8 -0.00346 0.00000 0.00000 0.04769 9 R9 -0.06586 -0.00011 0.00000 0.05775 10 R10 -0.00346 0.00000 0.00000 0.05833 11 R11 -0.00417 0.00000 -0.01268 0.06112 12 R12 0.06586 0.00011 0.00000 0.06196 13 R13 0.00000 0.00000 0.00000 0.06894 14 R14 0.00346 0.00000 0.00723 0.07451 15 R15 0.00417 0.00000 0.00000 0.07501 16 R16 -0.57321 -0.43134 0.00000 0.07723 17 A1 -0.03008 0.01316 0.00000 0.07737 18 A2 -0.01796 -0.04371 -0.00052 0.07855 19 A3 -0.01733 -0.03350 0.00000 0.07886 20 A4 0.00000 0.00000 0.00000 0.08593 21 A5 -0.01277 0.01205 0.00580 0.09285 22 A6 0.01277 -0.01205 0.00000 0.09378 23 A7 -0.10865 -0.08282 0.00000 0.13531 24 A8 0.03008 -0.01316 0.00000 0.15330 25 A9 0.01796 0.04371 0.00000 0.15361 26 A10 -0.04094 -0.11759 -0.01565 0.16178 27 A11 -0.01127 0.04295 0.00000 0.17889 28 A12 0.01733 0.03350 0.01154 0.33571 29 A13 -0.10865 -0.08282 -0.00113 0.36026 30 A14 -0.01127 0.04295 0.00000 0.36028 31 A15 -0.04094 -0.11759 0.00000 0.36028 32 A16 0.01796 0.04371 0.00000 0.36028 33 A17 0.03008 -0.01316 0.00000 0.36059 34 A18 0.01733 0.03350 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01277 -0.01205 -0.00163 0.36064 37 A21 -0.01277 0.01205 0.00000 0.36367 38 A22 -0.01796 -0.04371 0.00000 0.39236 39 A23 -0.03008 0.01316 -0.00413 0.40056 40 A24 -0.01733 -0.03350 0.00000 0.41229 41 A25 0.10865 0.08282 0.00000 0.43556 42 A26 0.04094 0.11759 -0.03890 0.53285 43 A27 0.01127 -0.04295 0.000001000.00000 44 A28 0.10865 0.08282 0.000001000.00000 45 A29 0.01127 -0.04295 0.000001000.00000 46 A30 0.04094 0.11759 0.000001000.00000 47 D1 0.17194 0.24005 0.000001000.00000 48 D2 0.16995 0.24193 0.000001000.00000 49 D3 -0.01235 0.05537 0.000001000.00000 50 D4 -0.01434 0.05725 0.000001000.00000 51 D5 0.06096 0.04646 0.000001000.00000 52 D6 0.17194 0.24005 0.000001000.00000 53 D7 -0.01235 0.05537 0.000001000.00000 54 D8 0.05897 0.04834 0.000001000.00000 55 D9 0.16995 0.24193 0.000001000.00000 56 D10 -0.01434 0.05725 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00510 0.03444 0.000001000.00000 59 D13 -0.00002 0.05125 0.000001000.00000 60 D14 0.00002 -0.05125 0.000001000.00000 61 D15 -0.00507 -0.01680 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00510 -0.03444 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00507 0.01680 0.000001000.00000 66 D20 -0.06096 -0.04646 0.000001000.00000 67 D21 -0.05897 -0.04834 0.000001000.00000 68 D22 0.01235 -0.05537 0.000001000.00000 69 D23 0.01434 -0.05725 0.000001000.00000 70 D24 -0.17194 -0.24005 0.000001000.00000 71 D25 -0.16995 -0.24193 0.000001000.00000 72 D26 0.01235 -0.05537 0.000001000.00000 73 D27 -0.17194 -0.24005 0.000001000.00000 74 D28 0.01434 -0.05725 0.000001000.00000 75 D29 -0.16995 -0.24193 0.000001000.00000 76 D30 0.06096 0.04646 0.000001000.00000 77 D31 0.05897 0.04834 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00510 0.03444 0.000001000.00000 80 D34 -0.00002 0.05125 0.000001000.00000 81 D35 0.00002 -0.05125 0.000001000.00000 82 D36 -0.00507 -0.01680 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00510 -0.03444 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00507 0.01680 0.000001000.00000 87 D41 -0.06096 -0.04646 0.000001000.00000 88 D42 -0.05897 -0.04834 0.000001000.00000 RFO step: Lambda0=4.481702041D-02 Lambda=-2.44828449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.04363013 RMS(Int)= 0.00106157 Iteration 2 RMS(Cart)= 0.00159089 RMS(Int)= 0.00022607 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00022606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60817 -0.00912 0.00000 -0.00118 -0.00118 2.60699 R2 2.02887 -0.00080 0.00000 -0.00085 -0.00085 2.02802 R3 2.03122 -0.00063 0.00000 -0.00072 -0.00072 2.03050 R4 2.60817 -0.00912 0.00000 -0.00118 -0.00118 2.60699 R5 2.03480 -0.00286 0.00000 0.00040 0.00040 2.03520 R6 4.40705 0.00713 0.00000 -0.10105 -0.10105 4.30600 R7 2.02887 -0.00080 0.00000 -0.00085 -0.00085 2.02802 R8 2.03122 -0.00063 0.00000 -0.00072 -0.00072 2.03050 R9 2.60817 -0.00912 0.00000 -0.00118 -0.00118 2.60699 R10 2.03122 -0.00063 0.00000 -0.00072 -0.00072 2.03050 R11 2.02887 -0.00080 0.00000 -0.00085 -0.00085 2.02802 R12 2.60817 -0.00912 0.00000 -0.00118 -0.00118 2.60699 R13 2.03480 -0.00286 0.00000 0.00040 0.00040 2.03520 R14 2.03122 -0.00063 0.00000 -0.00072 -0.00072 2.03050 R15 2.02887 -0.00080 0.00000 -0.00085 -0.00085 2.02802 R16 4.40705 0.00713 0.00000 -0.10105 -0.10105 4.30600 A1 2.11240 -0.00097 0.00000 -0.00025 -0.00046 2.11194 A2 2.08145 -0.00024 0.00000 -0.00106 -0.00049 2.08096 A3 2.01761 0.00139 0.00000 0.00210 0.00175 2.01936 A4 2.11483 0.00606 0.00000 -0.00576 -0.00604 2.10878 A5 2.06733 -0.00383 0.00000 -0.00234 -0.00263 2.06470 A6 2.06733 -0.00383 0.00000 -0.00234 -0.00263 2.06470 A7 1.62634 0.00790 0.00000 0.04399 0.04397 1.67031 A8 2.11240 -0.00097 0.00000 -0.00025 -0.00046 2.11194 A9 2.08145 -0.00024 0.00000 -0.00106 -0.00049 2.08096 A10 1.72769 0.00169 0.00000 -0.00377 -0.00393 1.72375 A11 1.71500 -0.01052 0.00000 -0.04424 -0.04427 1.67073 A12 2.01761 0.00139 0.00000 0.00210 0.00175 2.01936 A13 1.62634 0.00790 0.00000 0.04399 0.04397 1.67031 A14 1.71500 -0.01052 0.00000 -0.04424 -0.04427 1.67073 A15 1.72769 0.00169 0.00000 -0.00377 -0.00393 1.72375 A16 2.08145 -0.00024 0.00000 -0.00106 -0.00049 2.08096 A17 2.11240 -0.00097 0.00000 -0.00025 -0.00046 2.11194 A18 2.01761 0.00139 0.00000 0.00210 0.00175 2.01936 A19 2.11483 0.00606 0.00000 -0.00576 -0.00604 2.10878 A20 2.06733 -0.00383 0.00000 -0.00234 -0.00263 2.06470 A21 2.06733 -0.00383 0.00000 -0.00234 -0.00263 2.06470 A22 2.08145 -0.00024 0.00000 -0.00106 -0.00049 2.08096 A23 2.11240 -0.00097 0.00000 -0.00025 -0.00046 2.11194 A24 2.01761 0.00139 0.00000 0.00210 0.00175 2.01936 A25 1.62634 0.00790 0.00000 0.04399 0.04397 1.67031 A26 1.72769 0.00169 0.00000 -0.00377 -0.00393 1.72375 A27 1.71500 -0.01052 0.00000 -0.04424 -0.04427 1.67073 A28 1.62634 0.00790 0.00000 0.04399 0.04397 1.67031 A29 1.71500 -0.01052 0.00000 -0.04424 -0.04427 1.67073 A30 1.72769 0.00169 0.00000 -0.00377 -0.00393 1.72375 D1 -3.02258 -0.00804 0.00000 -0.05484 -0.05480 -3.07738 D2 0.39931 -0.00089 0.00000 -0.01199 -0.01197 0.38734 D3 -0.29617 -0.00720 0.00000 -0.05218 -0.05219 -0.34836 D4 3.12571 -0.00005 0.00000 -0.00932 -0.00935 3.11636 D5 -1.47202 0.01483 0.00000 0.07799 0.07798 -1.39404 D6 3.02258 0.00804 0.00000 0.05484 0.05480 3.07738 D7 0.29617 0.00720 0.00000 0.05218 0.05219 0.34836 D8 1.38928 0.00768 0.00000 0.03513 0.03515 1.42443 D9 -0.39931 0.00089 0.00000 0.01199 0.01197 -0.38734 D10 -3.12571 0.00005 0.00000 0.00932 0.00935 -3.11636 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09753 -0.00023 0.00000 0.00115 0.00059 2.09812 D13 -2.13119 -0.00104 0.00000 -0.00887 -0.00907 -2.14027 D14 2.13119 0.00104 0.00000 0.00887 0.00907 2.14027 D15 -2.05446 0.00081 0.00000 0.01002 0.00966 -2.04480 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09753 0.00023 0.00000 -0.00115 -0.00059 -2.09812 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05446 -0.00081 0.00000 -0.01002 -0.00966 2.04480 D20 1.47202 -0.01483 0.00000 -0.07799 -0.07798 1.39404 D21 -1.38928 -0.00768 0.00000 -0.03513 -0.03515 -1.42443 D22 -0.29617 -0.00720 0.00000 -0.05218 -0.05219 -0.34836 D23 3.12571 -0.00005 0.00000 -0.00932 -0.00935 3.11636 D24 -3.02258 -0.00804 0.00000 -0.05484 -0.05480 -3.07738 D25 0.39931 -0.00089 0.00000 -0.01199 -0.01197 0.38734 D26 0.29617 0.00720 0.00000 0.05218 0.05219 0.34836 D27 3.02258 0.00804 0.00000 0.05484 0.05480 3.07738 D28 -3.12571 0.00005 0.00000 0.00932 0.00935 -3.11636 D29 -0.39931 0.00089 0.00000 0.01199 0.01197 -0.38734 D30 1.47202 -0.01483 0.00000 -0.07799 -0.07798 1.39404 D31 -1.38928 -0.00768 0.00000 -0.03513 -0.03515 -1.42443 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09753 0.00023 0.00000 -0.00115 -0.00059 -2.09812 D34 2.13119 0.00104 0.00000 0.00887 0.00907 2.14027 D35 -2.13119 -0.00104 0.00000 -0.00887 -0.00907 -2.14027 D36 2.05446 -0.00081 0.00000 -0.01002 -0.00966 2.04480 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09753 -0.00023 0.00000 0.00115 0.00059 2.09812 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05446 0.00081 0.00000 0.01002 0.00966 -2.04480 D41 -1.47202 0.01483 0.00000 0.07799 0.07798 -1.39404 D42 1.38928 0.00768 0.00000 0.03513 0.03515 1.42443 Item Value Threshold Converged? Maximum Force 0.014831 0.000450 NO RMS Force 0.005736 0.000300 NO Maximum Displacement 0.122318 0.001800 NO RMS Displacement 0.043608 0.001200 NO Predicted change in Energy=-9.576276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628894 3.335168 0.256266 2 6 0 1.952314 2.137993 0.145829 3 6 0 2.412335 1.004578 0.783745 4 6 0 4.008777 0.505978 -0.763821 5 6 0 3.740802 1.579413 -1.587903 6 6 0 4.225337 2.836568 -1.291300 7 1 0 2.242839 4.231552 -0.190029 8 1 0 1.253378 2.019442 -0.664923 9 1 0 2.920114 1.498888 -2.280631 10 1 0 5.058938 2.932726 -0.620185 11 1 0 4.068397 3.661394 -1.959696 12 1 0 3.312292 3.478238 1.072986 13 1 0 1.857681 0.086531 0.748107 14 1 0 3.091923 1.106653 1.609743 15 1 0 4.838569 0.561141 -0.083428 16 1 0 3.683239 -0.483627 -1.021560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379560 0.000000 3 C 2.399329 1.379560 0.000000 4 C 3.308923 2.778484 2.278638 0.000000 5 C 2.778484 2.552749 2.778484 1.379560 0.000000 6 C 2.278638 2.778484 3.308923 2.399329 1.379560 7 H 1.073183 2.140138 3.374955 4.162653 3.351386 8 H 2.114656 1.076980 2.114656 3.145247 2.689386 9 H 3.145247 2.689386 3.145247 2.114656 1.076980 10 H 2.614429 3.296891 3.562763 2.648127 2.122597 11 H 2.662532 3.351386 4.162653 3.374955 2.140138 12 H 1.074492 2.122597 2.648127 3.562763 3.296891 13 H 3.374955 2.140138 1.073183 2.662532 3.351386 14 H 2.648127 2.122597 1.074492 2.614429 3.296891 15 H 3.562763 3.296891 2.614429 1.074492 2.122597 16 H 4.162653 3.351386 2.662532 1.073183 2.140138 6 7 8 9 10 6 C 0.000000 7 H 2.662532 0.000000 8 H 3.145247 2.469410 0.000000 9 H 2.114656 3.506675 2.378970 0.000000 10 H 1.074492 3.130878 3.913870 3.063910 0.000000 11 H 1.073183 2.605660 3.506675 2.469410 1.818356 12 H 2.614429 1.818356 3.063910 3.913870 2.493027 13 H 4.162653 4.267275 2.469410 3.506675 4.496787 14 H 3.562763 3.704742 3.063910 3.913870 3.489451 15 H 2.648127 4.496787 3.913870 3.063910 2.441534 16 H 3.374955 4.999910 3.506675 2.469410 3.704742 11 12 13 14 15 11 H 0.000000 12 H 3.130878 0.000000 13 H 4.999910 3.704742 0.000000 14 H 4.496787 2.441534 1.818356 0.000000 15 H 3.704742 3.489451 3.130878 2.493027 0.000000 16 H 4.267275 4.496787 2.605660 3.130878 1.818356 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 -1.199665 1.139319 -0.200505 2 6 0 0.000000 1.276374 0.466732 3 6 0 1.199665 1.139319 -0.200505 4 6 0 1.199665 -1.139319 -0.200505 5 6 0 0.000000 -1.276374 0.466732 6 6 0 -1.199665 -1.139319 -0.200505 7 1 0 -2.133638 1.302830 0.302167 8 1 0 0.000000 1.189485 1.540200 9 1 0 0.000000 -1.189485 1.540200 10 1 0 -1.220767 -1.246513 -1.269429 11 1 0 -2.133638 -1.302830 0.302167 12 1 0 -1.220767 1.246513 -1.269429 13 1 0 2.133638 1.302830 0.302167 14 1 0 1.220767 1.246513 -1.269429 15 1 0 1.220767 -1.246513 -1.269429 16 1 0 2.133638 -1.302830 0.302167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5027641 3.7116553 2.3973768 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 228.3808619651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.587919413 A.U. after 10 cycles Convg = 0.6630D-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 -0.000262794 -0.005859803 -0.010143933 2 6 -0.004039682 0.006364085 0.026460286 3 6 0.000366408 0.000911592 -0.011676492 4 6 -0.010825847 0.004407155 -0.000826896 5 6 0.027058616 -0.003348530 -0.003685918 6 6 -0.011455049 -0.002364240 0.000705664 7 1 0.001186811 -0.001025722 -0.002083877 8 1 -0.004384520 0.001860529 0.006420392 9 1 0.006600317 -0.001570253 -0.004228137 10 1 -0.000208660 0.000285453 -0.000348830 11 1 -0.002275938 0.000055763 0.001272858 12 1 -0.000248260 0.000297821 -0.000310442 13 1 0.001264630 -0.000188248 -0.002273421 14 1 -0.000308757 -0.000353236 -0.000163089 15 1 -0.000269156 -0.000365604 -0.000201477 16 1 -0.002198120 0.000893237 0.001083314 ------------------------------------------------------------------- Cartesian Forces: Max 0.027058616 RMS 0.006799466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011144500 RMS 0.004195713 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 --- 0.04419 0.01665 0.01707 0.02048 0.02701 Eigenvalues --- 0.03887 0.00626 0.04980 0.05714 0.05849 Eigenvalues --- 0.06287 0.06367 0.06974 0.07259 0.07270 Eigenvalues --- 0.07789 0.07860 0.07868 0.07937 0.08825 Eigenvalues --- 0.09061 0.09503 0.14087 0.15142 0.15162 Eigenvalues --- 0.16026 0.18164 0.33490 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39232 0.40054 0.41225 Eigenvalues --- 0.43496 0.530201000.000001000.000001000.00000 Eigenvalues --- 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 0.00013 0.00000 0.00000 -0.00013 0.00000 R6 R7 R8 R9 R10 1 0.40906 0.00000 0.00000 -0.00013 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00013 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.40906 0.02556 -0.04934 -0.03735 0.00000 A5 A6 A7 A8 A9 1 0.01391 -0.01391 -0.07884 -0.02556 0.04934 A10 A11 A12 A13 A14 1 -0.11827 0.04828 0.03735 -0.07884 0.04828 A15 A16 A17 A18 A19 1 -0.11827 0.04934 -0.02556 0.03735 0.00000 A20 A21 A22 A23 A24 1 -0.01391 0.01391 -0.04934 0.02556 -0.03735 A25 A26 A27 A28 A29 1 0.07884 0.11827 -0.04828 0.07884 -0.04828 A30 D1 D2 D3 D4 1 0.11827 0.24233 0.24484 0.06386 0.06636 D5 D6 D7 D8 D9 1 0.04407 0.24233 0.06386 0.04658 0.24484 D10 D11 D12 D13 D14 1 0.06636 0.00000 0.04499 0.07162 -0.07162 D15 D16 D17 D18 D19 1 -0.02663 0.00000 -0.04499 0.00000 0.02663 D20 D21 D22 D23 D24 1 -0.04407 -0.04658 -0.06386 -0.06636 -0.24233 D25 D26 D27 D28 D29 1 -0.24484 -0.06386 -0.24233 -0.06636 -0.24484 D30 D31 D32 D33 D34 1 0.04407 0.04658 0.00000 0.04499 0.07162 D35 D36 D37 D38 D39 1 -0.07162 -0.02663 0.00000 -0.04499 0.00000 D40 D41 D42 1 0.02663 -0.04407 -0.04658 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8702 Tangent TS vect // Eig F Eigenval 1 R1 0.06575 0.00013 0.00000 0.04419 2 R2 0.00417 0.00000 0.00000 0.01665 3 R3 0.00346 0.00000 -0.01792 0.01707 4 R4 -0.06575 -0.00013 0.00000 0.02048 5 R5 0.00000 0.00000 0.01248 0.02701 6 R6 0.57415 0.40906 0.00000 0.03887 7 R7 -0.00417 0.00000 0.00000 0.00626 8 R8 -0.00346 0.00000 0.00000 0.04980 9 R9 -0.06575 -0.00013 0.00000 0.05714 10 R10 -0.00346 0.00000 0.00000 0.05849 11 R11 -0.00417 0.00000 0.00000 0.06287 12 R12 0.06575 0.00013 -0.00899 0.06367 13 R13 0.00000 0.00000 0.00000 0.06974 14 R14 0.00346 0.00000 0.00000 0.07259 15 R15 0.00417 0.00000 -0.00681 0.07270 16 R16 -0.57415 -0.40906 0.00000 0.07789 17 A1 -0.03224 0.02556 0.00000 0.07860 18 A2 -0.01665 -0.04934 0.00000 0.07868 19 A3 -0.01615 -0.03735 0.00145 0.07937 20 A4 0.00000 0.00000 0.00000 0.08825 21 A5 -0.01237 0.01391 0.00000 0.09061 22 A6 0.01237 -0.01391 0.00434 0.09503 23 A7 -0.10815 -0.07884 0.00000 0.14087 24 A8 0.03224 -0.02556 0.00000 0.15142 25 A9 0.01665 0.04934 0.00000 0.15162 26 A10 -0.04153 -0.11827 -0.01053 0.16026 27 A11 -0.01115 0.04828 0.00000 0.18164 28 A12 0.01615 0.03735 0.00864 0.33490 29 A13 -0.10815 -0.07884 -0.00063 0.36026 30 A14 -0.01115 0.04828 0.00000 0.36028 31 A15 -0.04153 -0.11827 0.00000 0.36028 32 A16 0.01665 0.04934 0.00000 0.36028 33 A17 0.03224 -0.02556 0.00000 0.36059 34 A18 0.01615 0.03735 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01237 -0.01391 -0.00090 0.36064 37 A21 -0.01237 0.01391 0.00000 0.36367 38 A22 -0.01665 -0.04934 0.00000 0.39232 39 A23 -0.03224 0.02556 -0.00400 0.40054 40 A24 -0.01615 -0.03735 0.00000 0.41225 41 A25 0.10815 0.07884 0.00000 0.43496 42 A26 0.04153 0.11827 -0.02686 0.53020 43 A27 0.01115 -0.04828 0.000001000.00000 44 A28 0.10815 0.07884 0.000001000.00000 45 A29 0.01115 -0.04828 0.000001000.00000 46 A30 0.04153 0.11827 0.000001000.00000 47 D1 0.17151 0.24233 0.000001000.00000 48 D2 0.16928 0.24484 0.000001000.00000 49 D3 -0.01250 0.06386 0.000001000.00000 50 D4 -0.01473 0.06636 0.000001000.00000 51 D5 0.06045 0.04407 0.000001000.00000 52 D6 0.17151 0.24233 0.000001000.00000 53 D7 -0.01250 0.06386 0.000001000.00000 54 D8 0.05822 0.04658 0.000001000.00000 55 D9 0.16928 0.24484 0.000001000.00000 56 D10 -0.01473 0.06636 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00379 0.04499 0.000001000.00000 59 D13 0.00237 0.07162 0.000001000.00000 60 D14 -0.00237 -0.07162 0.000001000.00000 61 D15 -0.00616 -0.02663 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00379 -0.04499 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00616 0.02663 0.000001000.00000 66 D20 -0.06045 -0.04407 0.000001000.00000 67 D21 -0.05822 -0.04658 0.000001000.00000 68 D22 0.01250 -0.06386 0.000001000.00000 69 D23 0.01473 -0.06636 0.000001000.00000 70 D24 -0.17151 -0.24233 0.000001000.00000 71 D25 -0.16928 -0.24484 0.000001000.00000 72 D26 0.01250 -0.06386 0.000001000.00000 73 D27 -0.17151 -0.24233 0.000001000.00000 74 D28 0.01473 -0.06636 0.000001000.00000 75 D29 -0.16928 -0.24484 0.000001000.00000 76 D30 0.06045 0.04407 0.000001000.00000 77 D31 0.05822 0.04658 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00379 0.04499 0.000001000.00000 80 D34 0.00237 0.07162 0.000001000.00000 81 D35 -0.00237 -0.07162 0.000001000.00000 82 D36 -0.00616 -0.02663 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00379 -0.04499 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00616 0.02663 0.000001000.00000 87 D41 -0.06045 -0.04407 0.000001000.00000 88 D42 -0.05822 -0.04658 0.000001000.00000 RFO step: Lambda0=4.418966239D-02 Lambda=-1.69027434D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.04142309 RMS(Int)= 0.00101667 Iteration 2 RMS(Cart)= 0.00156369 RMS(Int)= 0.00019892 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00019892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60699 -0.00593 0.00000 -0.00015 -0.00015 2.60684 R2 2.02802 -0.00042 0.00000 -0.00039 -0.00039 2.02763 R3 2.03050 -0.00035 0.00000 -0.00039 -0.00039 2.03011 R4 2.60699 -0.00593 0.00000 -0.00015 -0.00015 2.60684 R5 2.03520 -0.00219 0.00000 0.00050 0.00050 2.03570 R6 4.30600 0.00459 0.00000 -0.10076 -0.10076 4.20524 R7 2.02802 -0.00042 0.00000 -0.00039 -0.00039 2.02763 R8 2.03050 -0.00035 0.00000 -0.00039 -0.00039 2.03011 R9 2.60699 -0.00593 0.00000 -0.00015 -0.00015 2.60684 R10 2.03050 -0.00035 0.00000 -0.00039 -0.00039 2.03011 R11 2.02802 -0.00042 0.00000 -0.00039 -0.00039 2.02763 R12 2.60699 -0.00593 0.00000 -0.00015 -0.00015 2.60684 R13 2.03520 -0.00219 0.00000 0.00050 0.00050 2.03570 R14 2.03050 -0.00035 0.00000 -0.00039 -0.00039 2.03011 R15 2.02802 -0.00042 0.00000 -0.00039 -0.00039 2.02763 R16 4.30600 0.00459 0.00000 -0.10076 -0.10076 4.20524 A1 2.11194 -0.00090 0.00000 -0.00241 -0.00279 2.10915 A2 2.08096 -0.00005 0.00000 -0.00154 -0.00109 2.07987 A3 2.01936 0.00075 0.00000 -0.00088 -0.00101 2.01835 A4 2.10878 0.00469 0.00000 -0.00437 -0.00462 2.10416 A5 2.06470 -0.00299 0.00000 -0.00271 -0.00288 2.06182 A6 2.06470 -0.00299 0.00000 -0.00271 -0.00288 2.06182 A7 1.67031 0.00563 0.00000 0.04309 0.04283 1.71314 A8 2.11194 -0.00090 0.00000 -0.00241 -0.00279 2.10915 A9 2.08096 -0.00005 0.00000 -0.00154 -0.00109 2.07987 A10 1.72375 0.00186 0.00000 0.00350 0.00349 1.72724 A11 1.67073 -0.00733 0.00000 -0.03665 -0.03657 1.63415 A12 2.01936 0.00075 0.00000 -0.00088 -0.00101 2.01835 A13 1.67031 0.00563 0.00000 0.04309 0.04283 1.71314 A14 1.67073 -0.00733 0.00000 -0.03665 -0.03657 1.63415 A15 1.72375 0.00186 0.00000 0.00350 0.00349 1.72724 A16 2.08096 -0.00005 0.00000 -0.00154 -0.00109 2.07987 A17 2.11194 -0.00090 0.00000 -0.00241 -0.00279 2.10915 A18 2.01936 0.00075 0.00000 -0.00088 -0.00101 2.01835 A19 2.10878 0.00469 0.00000 -0.00437 -0.00462 2.10416 A20 2.06470 -0.00299 0.00000 -0.00271 -0.00288 2.06182 A21 2.06470 -0.00299 0.00000 -0.00271 -0.00288 2.06182 A22 2.08096 -0.00005 0.00000 -0.00154 -0.00109 2.07987 A23 2.11194 -0.00090 0.00000 -0.00241 -0.00279 2.10915 A24 2.01936 0.00075 0.00000 -0.00088 -0.00101 2.01835 A25 1.67031 0.00563 0.00000 0.04309 0.04283 1.71314 A26 1.72375 0.00186 0.00000 0.00350 0.00349 1.72724 A27 1.67073 -0.00733 0.00000 -0.03665 -0.03657 1.63415 A28 1.67031 0.00563 0.00000 0.04309 0.04283 1.71314 A29 1.67073 -0.00733 0.00000 -0.03665 -0.03657 1.63415 A30 1.72375 0.00186 0.00000 0.00350 0.00349 1.72724 D1 -3.07738 -0.00553 0.00000 -0.04564 -0.04571 -3.12309 D2 0.38734 -0.00047 0.00000 -0.01103 -0.01106 0.37628 D3 -0.34836 -0.00590 0.00000 -0.05924 -0.05925 -0.40761 D4 3.11636 -0.00084 0.00000 -0.02463 -0.02460 3.09176 D5 -1.39404 0.01114 0.00000 0.07695 0.07700 -1.31703 D6 3.07738 0.00553 0.00000 0.04565 0.04571 3.12309 D7 0.34836 0.00590 0.00000 0.05924 0.05925 0.40761 D8 1.42443 0.00608 0.00000 0.04233 0.04235 1.46679 D9 -0.38734 0.00047 0.00000 0.01103 0.01106 -0.37628 D10 -3.11636 0.00084 0.00000 0.02463 0.02460 -3.09176 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09812 -0.00035 0.00000 -0.00044 -0.00091 2.09720 D13 -2.14027 -0.00087 0.00000 -0.00891 -0.00927 -2.14954 D14 2.14027 0.00087 0.00000 0.00891 0.00927 2.14954 D15 -2.04480 0.00052 0.00000 0.00847 0.00836 -2.03644 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09812 0.00035 0.00000 0.00044 0.00091 -2.09720 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04480 -0.00052 0.00000 -0.00847 -0.00836 2.03644 D20 1.39404 -0.01114 0.00000 -0.07695 -0.07700 1.31703 D21 -1.42443 -0.00608 0.00000 -0.04233 -0.04235 -1.46679 D22 -0.34836 -0.00590 0.00000 -0.05924 -0.05925 -0.40761 D23 3.11636 -0.00084 0.00000 -0.02463 -0.02460 3.09176 D24 -3.07738 -0.00553 0.00000 -0.04565 -0.04571 -3.12309 D25 0.38734 -0.00047 0.00000 -0.01103 -0.01106 0.37628 D26 0.34836 0.00590 0.00000 0.05924 0.05925 0.40761 D27 3.07738 0.00553 0.00000 0.04564 0.04571 3.12309 D28 -3.11636 0.00084 0.00000 0.02463 0.02460 -3.09176 D29 -0.38734 0.00047 0.00000 0.01103 0.01106 -0.37628 D30 1.39404 -0.01114 0.00000 -0.07695 -0.07700 1.31703 D31 -1.42443 -0.00608 0.00000 -0.04233 -0.04235 -1.46679 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09812 0.00035 0.00000 0.00044 0.00091 -2.09720 D34 2.14027 0.00087 0.00000 0.00891 0.00927 2.14954 D35 -2.14027 -0.00087 0.00000 -0.00891 -0.00927 -2.14954 D36 2.04480 -0.00052 0.00000 -0.00847 -0.00836 2.03644 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09812 -0.00035 0.00000 -0.00044 -0.00091 2.09720 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04480 0.00052 0.00000 0.00847 0.00836 -2.03644 D41 -1.39404 0.01114 0.00000 0.07695 0.07700 -1.31703 D42 1.42443 0.00608 0.00000 0.04233 0.04235 1.46679 Item Value Threshold Converged? Maximum Force 0.011144 0.000450 NO RMS Force 0.004196 0.000300 NO Maximum Displacement 0.129666 0.001800 NO RMS Displacement 0.041339 0.001200 NO Predicted change in Energy=-6.956326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644683 3.327376 0.235808 2 6 0 1.935617 2.145739 0.173196 3 6 0 2.428421 0.999984 0.762563 4 6 0 3.987505 0.513051 -0.748789 5 6 0 3.768916 1.573163 -1.603975 6 6 0 4.203768 2.840443 -1.275544 7 1 0 2.257827 4.225202 -0.206380 8 1 0 1.191260 2.040284 -0.598343 9 1 0 2.988730 1.478898 -2.340782 10 1 0 5.012538 2.951889 -0.577287 11 1 0 4.051163 3.665108 -1.944812 12 1 0 3.358144 3.468589 1.026457 13 1 0 1.872890 0.082552 0.731220 14 1 0 3.136873 1.087300 1.565410 15 1 0 4.791268 0.570599 -0.038334 16 1 0 3.666226 -0.477543 -1.007212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379479 0.000000 3 C 2.396037 1.379479 0.000000 4 C 3.270020 2.779562 2.225316 0.000000 5 C 2.779562 2.616709 2.779562 1.379479 0.000000 6 C 2.225316 2.779562 3.270020 2.396037 1.379479 7 H 1.072977 2.138239 3.371941 4.131109 3.357078 8 H 2.113020 1.077247 2.113020 3.189680 2.806030 9 H 3.189680 2.806030 3.189680 2.113020 1.077247 10 H 2.531571 3.268111 3.504682 2.651044 2.121690 11 H 2.616745 3.357078 4.131109 3.371941 2.138239 12 H 1.074287 2.121690 2.651044 3.504682 3.268111 13 H 3.371941 2.138239 1.072977 2.616745 3.357078 14 H 2.651044 2.121690 1.074287 2.531571 3.268111 15 H 3.504682 3.268111 2.531571 1.074287 2.121690 16 H 4.131109 3.357078 2.616745 1.072977 2.138239 6 7 8 9 10 6 C 0.000000 7 H 2.616745 0.000000 8 H 3.189680 2.462736 0.000000 9 H 2.113020 3.554164 2.565569 0.000000 10 H 1.074287 3.057341 3.928566 3.061930 0.000000 11 H 1.072977 2.559670 3.554164 2.462736 1.817429 12 H 2.531571 1.817429 3.061930 3.928566 2.361354 13 H 4.131109 4.264836 2.462736 3.554164 4.450021 14 H 3.504682 3.709231 3.061930 3.928566 3.403817 15 H 2.651044 4.450021 3.928566 3.061930 2.451525 16 H 3.371941 4.974006 3.554164 2.462736 3.709231 11 12 13 14 15 11 H 0.000000 12 H 3.057341 0.000000 13 H 4.974006 3.709231 0.000000 14 H 4.450021 2.451525 1.817429 0.000000 15 H 3.709231 3.403817 3.057341 2.361354 0.000000 16 H 4.264836 4.450021 2.559670 3.057341 1.817429 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 -1.198019 1.112658 -0.196563 2 6 0 0.000000 1.308354 0.458736 3 6 0 1.198019 1.112658 -0.196563 4 6 0 1.198019 -1.112658 -0.196563 5 6 0 0.000000 -1.308354 0.458736 6 6 0 -1.198019 -1.112658 -0.196563 7 1 0 -2.132418 1.279835 0.303666 8 1 0 0.000000 1.282784 1.535679 9 1 0 0.000000 -1.282784 1.535679 10 1 0 -1.225762 -1.180677 -1.268335 11 1 0 -2.132418 -1.279835 0.303666 12 1 0 -1.225762 1.180677 -1.268335 13 1 0 2.132418 1.279835 0.303666 14 1 0 1.225762 1.180677 -1.268335 15 1 0 1.225762 -1.180677 -1.268335 16 1 0 2.132418 -1.279835 0.303666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5208665 3.7559289 2.4143028 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 228.9977519566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.594846686 A.U. after 10 cycles Convg = 0.6134D-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 0.000044100 -0.003791506 -0.008705056 2 6 -0.000717866 0.004243929 0.018456469 3 6 0.000362738 -0.000362358 -0.009481170 4 6 -0.009127319 0.002601575 -0.000281658 5 6 0.018852382 -0.001868248 -0.000514624 6 6 -0.009445957 -0.000827573 0.000494456 7 1 0.000352242 -0.000474800 -0.001012727 8 1 -0.003313652 0.001565169 0.005555037 9 1 0.005705814 -0.001251788 -0.003188291 10 1 0.000677045 0.000135702 -0.001173135 11 1 -0.001102909 -0.000020328 0.000397873 12 1 -0.001062439 0.000678977 0.000513093 13 1 0.000389566 -0.000073122 -0.001103638 14 1 -0.001143821 -0.000196851 0.000711318 15 1 0.000595662 -0.000740126 -0.000974910 16 1 -0.001065585 0.000381350 0.000306962 ------------------------------------------------------------------- Cartesian Forces: Max 0.018852382 RMS 0.004959096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007766693 RMS 0.002913295 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 --- 0.04343 0.01593 0.01718 0.02067 0.02779 Eigenvalues --- 0.03994 0.00618 0.05158 0.05652 0.05911 Eigenvalues --- 0.06347 0.06536 0.06953 0.07001 0.07191 Eigenvalues --- 0.07882 0.07944 0.07995 0.08057 0.08794 Eigenvalues --- 0.09097 0.09700 0.14661 0.14982 0.14986 Eigenvalues --- 0.15976 0.18456 0.33407 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39236 0.40060 0.41241 Eigenvalues --- 0.43409 0.528681000.000001000.000001000.00000 Eigenvalues --- 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 0.00006 0.00000 0.00000 -0.00006 0.00000 R6 R7 R8 R9 R10 1 0.37948 0.00000 0.00000 -0.00006 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00006 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37948 0.03762 -0.05607 -0.04111 0.00000 A5 A6 A7 A8 A9 1 0.01532 -0.01532 -0.07353 -0.03762 0.05607 A10 A11 A12 A13 A14 1 -0.11856 0.05511 0.04111 -0.07353 0.05511 A15 A16 A17 A18 A19 1 -0.11856 0.05607 -0.03762 0.04111 0.00000 A20 A21 A22 A23 A24 1 -0.01532 0.01532 -0.05607 0.03762 -0.04111 A25 A26 A27 A28 A29 1 0.07353 0.11856 -0.05511 0.07353 -0.05511 A30 D1 D2 D3 D4 1 0.11856 0.24410 0.24716 0.07484 0.07790 D5 D6 D7 D8 D9 1 0.04063 0.24410 0.07484 0.04369 0.24716 D10 D11 D12 D13 D14 1 0.07790 0.00000 0.05696 0.09271 -0.09271 D15 D16 D17 D18 D19 1 -0.03574 0.00000 -0.05696 0.00000 0.03574 D20 D21 D22 D23 D24 1 -0.04063 -0.04369 -0.07484 -0.07790 -0.24410 D25 D26 D27 D28 D29 1 -0.24716 -0.07484 -0.24410 -0.07790 -0.24716 D30 D31 D32 D33 D34 1 0.04063 0.04369 0.00000 0.05696 0.09271 D35 D36 D37 D38 D39 1 -0.09271 -0.03574 0.00000 -0.05696 0.00000 D40 D41 D42 1 0.03574 -0.04063 -0.04369 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8328 Tangent TS vect // Eig F Eigenval 1 R1 0.06556 0.00006 0.00000 0.04343 2 R2 0.00417 0.00000 0.00000 0.01593 3 R3 0.00346 0.00000 -0.01299 0.01718 4 R4 -0.06556 -0.00006 0.00000 0.02067 5 R5 0.00000 0.00000 0.00903 0.02779 6 R6 0.57525 0.37948 0.00000 0.03994 7 R7 -0.00417 0.00000 0.00000 0.00618 8 R8 -0.00346 0.00000 0.00000 0.05158 9 R9 -0.06556 -0.00006 0.00000 0.05652 10 R10 -0.00346 0.00000 0.00000 0.05911 11 R11 -0.00417 0.00000 0.00000 0.06347 12 R12 0.06556 0.00006 -0.00380 0.06536 13 R13 0.00000 0.00000 0.00000 0.06953 14 R14 0.00346 0.00000 0.00000 0.07001 15 R15 0.00417 0.00000 -0.00600 0.07191 16 R16 -0.57525 -0.37948 0.00000 0.07882 17 A1 -0.03532 0.03762 0.00000 0.07944 18 A2 -0.01629 -0.05607 0.00000 0.07995 19 A3 -0.01570 -0.04111 0.00223 0.08057 20 A4 0.00000 0.00000 0.00000 0.08794 21 A5 -0.01183 0.01532 0.00000 0.09097 22 A6 0.01183 -0.01532 0.00285 0.09700 23 A7 -0.10786 -0.07353 0.00000 0.14661 24 A8 0.03532 -0.03762 0.00000 0.14982 25 A9 0.01629 0.05607 0.00000 0.14986 26 A10 -0.04230 -0.11856 -0.00653 0.15976 27 A11 -0.01092 0.05511 0.00000 0.18456 28 A12 0.01570 0.04111 0.00667 0.33407 29 A13 -0.10786 -0.07353 -0.00042 0.36026 30 A14 -0.01092 0.05511 0.00000 0.36028 31 A15 -0.04230 -0.11856 0.00000 0.36028 32 A16 0.01629 0.05607 0.00000 0.36028 33 A17 0.03532 -0.03762 0.00000 0.36059 34 A18 0.01570 0.04111 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01183 -0.01532 -0.00033 0.36065 37 A21 -0.01183 0.01532 0.00000 0.36367 38 A22 -0.01629 -0.05607 0.00000 0.39236 39 A23 -0.03532 0.03762 -0.00445 0.40060 40 A24 -0.01570 -0.04111 0.00000 0.41241 41 A25 0.10786 0.07353 0.00000 0.43409 42 A26 0.04230 0.11856 -0.01805 0.52868 43 A27 0.01092 -0.05511 0.000001000.00000 44 A28 0.10786 0.07353 0.000001000.00000 45 A29 0.01092 -0.05511 0.000001000.00000 46 A30 0.04230 0.11856 0.000001000.00000 47 D1 0.17070 0.24410 0.000001000.00000 48 D2 0.16833 0.24716 0.000001000.00000 49 D3 -0.01270 0.07484 0.000001000.00000 50 D4 -0.01507 0.07790 0.000001000.00000 51 D5 0.05960 0.04063 0.000001000.00000 52 D6 0.17070 0.24410 0.000001000.00000 53 D7 -0.01270 0.07484 0.000001000.00000 54 D8 0.05724 0.04369 0.000001000.00000 55 D9 0.16833 0.24716 0.000001000.00000 56 D10 -0.01507 0.07790 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00245 0.05696 0.000001000.00000 59 D13 0.00498 0.09271 0.000001000.00000 60 D14 -0.00498 -0.09271 0.000001000.00000 61 D15 -0.00744 -0.03574 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00245 -0.05696 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00744 0.03574 0.000001000.00000 66 D20 -0.05960 -0.04063 0.000001000.00000 67 D21 -0.05724 -0.04369 0.000001000.00000 68 D22 0.01270 -0.07484 0.000001000.00000 69 D23 0.01507 -0.07790 0.000001000.00000 70 D24 -0.17070 -0.24410 0.000001000.00000 71 D25 -0.16833 -0.24716 0.000001000.00000 72 D26 0.01270 -0.07484 0.000001000.00000 73 D27 -0.17070 -0.24410 0.000001000.00000 74 D28 0.01507 -0.07790 0.000001000.00000 75 D29 -0.16833 -0.24716 0.000001000.00000 76 D30 0.05960 0.04063 0.000001000.00000 77 D31 0.05724 0.04369 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00245 0.05696 0.000001000.00000 80 D34 0.00498 0.09271 0.000001000.00000 81 D35 -0.00498 -0.09271 0.000001000.00000 82 D36 -0.00744 -0.03574 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00245 -0.05696 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00744 0.03574 0.000001000.00000 87 D41 -0.05960 -0.04063 0.000001000.00000 88 D42 -0.05724 -0.04369 0.000001000.00000 RFO step: Lambda0=4.343204959D-02 Lambda=-1.01262025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.03693094 RMS(Int)= 0.00092378 Iteration 2 RMS(Cart)= 0.00141108 RMS(Int)= 0.00020373 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00020373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60684 -0.00332 0.00000 0.00192 0.00192 2.60875 R2 2.02763 -0.00011 0.00000 0.00023 0.00023 2.02786 R3 2.03011 -0.00024 0.00000 -0.00039 -0.00039 2.02972 R4 2.60684 -0.00332 0.00000 0.00192 0.00192 2.60875 R5 2.03570 -0.00184 0.00000 0.00013 0.00013 2.03583 R6 4.20524 0.00363 0.00000 -0.09407 -0.09408 4.11116 R7 2.02763 -0.00011 0.00000 0.00023 0.00023 2.02786 R8 2.03011 -0.00024 0.00000 -0.00039 -0.00039 2.02972 R9 2.60684 -0.00332 0.00000 0.00192 0.00192 2.60875 R10 2.03011 -0.00024 0.00000 -0.00039 -0.00039 2.02972 R11 2.02763 -0.00011 0.00000 0.00023 0.00023 2.02786 R12 2.60684 -0.00332 0.00000 0.00192 0.00192 2.60875 R13 2.03570 -0.00184 0.00000 0.00013 0.00013 2.03583 R14 2.03011 -0.00024 0.00000 -0.00039 -0.00039 2.02972 R15 2.02763 -0.00011 0.00000 0.00023 0.00023 2.02786 R16 4.20524 0.00363 0.00000 -0.09408 -0.09408 4.11116 A1 2.10915 -0.00075 0.00000 -0.00402 -0.00453 2.10462 A2 2.07987 -0.00008 0.00000 -0.00321 -0.00303 2.07684 A3 2.01835 0.00032 0.00000 -0.00422 -0.00429 2.01406 A4 2.10416 0.00393 0.00000 -0.00162 -0.00187 2.10229 A5 2.06182 -0.00240 0.00000 -0.00307 -0.00310 2.05872 A6 2.06182 -0.00240 0.00000 -0.00307 -0.00310 2.05872 A7 1.71314 0.00356 0.00000 0.03967 0.03921 1.75235 A8 2.10915 -0.00075 0.00000 -0.00402 -0.00453 2.10462 A9 2.07987 -0.00008 0.00000 -0.00321 -0.00303 2.07684 A10 1.72724 0.00183 0.00000 0.00920 0.00932 1.73656 A11 1.63415 -0.00437 0.00000 -0.02309 -0.02293 1.61122 A12 2.01835 0.00032 0.00000 -0.00422 -0.00429 2.01406 A13 1.71314 0.00356 0.00000 0.03967 0.03921 1.75235 A14 1.63415 -0.00437 0.00000 -0.02309 -0.02293 1.61122 A15 1.72724 0.00183 0.00000 0.00920 0.00932 1.73656 A16 2.07987 -0.00008 0.00000 -0.00321 -0.00303 2.07684 A17 2.10915 -0.00075 0.00000 -0.00402 -0.00453 2.10462 A18 2.01835 0.00032 0.00000 -0.00422 -0.00429 2.01406 A19 2.10416 0.00393 0.00000 -0.00162 -0.00187 2.10229 A20 2.06182 -0.00240 0.00000 -0.00307 -0.00310 2.05872 A21 2.06182 -0.00240 0.00000 -0.00307 -0.00310 2.05872 A22 2.07987 -0.00008 0.00000 -0.00321 -0.00303 2.07684 A23 2.10915 -0.00075 0.00000 -0.00402 -0.00453 2.10462 A24 2.01835 0.00032 0.00000 -0.00422 -0.00429 2.01406 A25 1.71314 0.00356 0.00000 0.03967 0.03921 1.75235 A26 1.72724 0.00183 0.00000 0.00920 0.00932 1.73656 A27 1.63415 -0.00437 0.00000 -0.02309 -0.02293 1.61122 A28 1.71314 0.00356 0.00000 0.03967 0.03921 1.75235 A29 1.63415 -0.00437 0.00000 -0.02309 -0.02293 1.61122 A30 1.72724 0.00183 0.00000 0.00920 0.00932 1.73656 D1 -3.12309 -0.00344 0.00000 -0.03676 -0.03693 3.12316 D2 0.37628 -0.00019 0.00000 -0.01201 -0.01209 0.36418 D3 -0.40761 -0.00473 0.00000 -0.06834 -0.06833 -0.47594 D4 3.09176 -0.00149 0.00000 -0.04359 -0.04349 3.04827 D5 -1.31703 0.00777 0.00000 0.07278 0.07290 -1.24413 D6 3.12309 0.00344 0.00000 0.03677 0.03693 -3.12316 D7 0.40761 0.00473 0.00000 0.06834 0.06833 0.47594 D8 1.46679 0.00452 0.00000 0.04803 0.04806 1.51485 D9 -0.37628 0.00019 0.00000 0.01202 0.01209 -0.36418 D10 -3.09176 0.00149 0.00000 0.04360 0.04349 -3.04827 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09720 -0.00041 0.00000 -0.00174 -0.00205 2.09515 D13 -2.14954 -0.00072 0.00000 -0.00949 -0.00990 -2.15944 D14 2.14954 0.00072 0.00000 0.00949 0.00990 2.15944 D15 -2.03644 0.00031 0.00000 0.00775 0.00785 -2.02859 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09720 0.00041 0.00000 0.00174 0.00205 -2.09515 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03644 -0.00031 0.00000 -0.00775 -0.00785 2.02859 D20 1.31703 -0.00777 0.00000 -0.07278 -0.07290 1.24413 D21 -1.46679 -0.00452 0.00000 -0.04803 -0.04806 -1.51485 D22 -0.40761 -0.00473 0.00000 -0.06834 -0.06833 -0.47594 D23 3.09176 -0.00149 0.00000 -0.04360 -0.04349 3.04827 D24 -3.12309 -0.00344 0.00000 -0.03677 -0.03693 3.12316 D25 0.37628 -0.00019 0.00000 -0.01202 -0.01209 0.36418 D26 0.40761 0.00473 0.00000 0.06834 0.06833 0.47594 D27 3.12309 0.00344 0.00000 0.03676 0.03693 -3.12316 D28 -3.09176 0.00149 0.00000 0.04359 0.04349 -3.04827 D29 -0.37628 0.00019 0.00000 0.01201 0.01209 -0.36418 D30 1.31703 -0.00777 0.00000 -0.07278 -0.07290 1.24413 D31 -1.46679 -0.00452 0.00000 -0.04803 -0.04806 -1.51485 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09720 0.00041 0.00000 0.00174 0.00205 -2.09515 D34 2.14954 0.00072 0.00000 0.00950 0.00990 2.15944 D35 -2.14954 -0.00072 0.00000 -0.00950 -0.00990 -2.15944 D36 2.03644 -0.00031 0.00000 -0.00775 -0.00785 2.02859 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09720 -0.00041 0.00000 -0.00174 -0.00205 2.09515 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03644 0.00031 0.00000 0.00775 0.00785 -2.02859 D41 -1.31703 0.00777 0.00000 0.07278 0.07290 -1.24413 D42 1.46679 0.00452 0.00000 0.04803 0.04806 1.51485 Item Value Threshold Converged? Maximum Force 0.007767 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.140206 0.001800 NO RMS Displacement 0.036807 0.001200 NO Predicted change in Energy=-4.503009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.659059 3.321758 0.215795 2 6 0 1.924263 2.153157 0.201313 3 6 0 2.442753 0.993900 0.742656 4 6 0 3.966956 0.517861 -0.734883 5 6 0 3.797741 1.568033 -1.614807 6 6 0 4.183262 2.845719 -1.261744 7 1 0 2.264965 4.219983 -0.219431 8 1 0 1.135003 2.061830 -0.526241 9 1 0 3.062924 1.459702 -2.395138 10 1 0 4.976206 2.971843 -0.548311 11 1 0 4.037273 3.666456 -1.937479 12 1 0 3.391173 3.466881 0.988195 13 1 0 1.880309 0.080356 0.717484 14 1 0 3.168145 1.066682 1.531428 15 1 0 4.753179 0.571645 -0.005078 16 1 0 3.652617 -0.473171 -1.000563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380493 0.000000 3 C 2.396517 1.380493 0.000000 4 C 3.236700 2.779074 2.175530 0.000000 5 C 2.779074 2.674057 2.779074 1.380493 0.000000 6 C 2.175530 2.779074 3.236700 2.396517 1.380493 7 H 1.073098 2.136556 3.371176 4.107088 3.365904 8 H 2.112057 1.077315 2.112057 3.232233 2.918730 9 H 3.232233 2.918730 3.232233 2.112057 1.077315 10 H 2.464847 3.247544 3.463704 2.659967 2.120584 11 H 2.579705 3.365904 4.107088 3.371176 2.136556 12 H 1.074083 2.120584 2.659967 3.463704 3.247544 13 H 3.371176 2.136556 1.073098 2.579705 3.365904 14 H 2.659967 2.120584 1.074083 2.464847 3.247544 15 H 3.463704 3.247544 2.464847 1.074083 2.120584 16 H 4.107088 3.365904 2.579705 1.073098 2.136556 6 7 8 9 10 6 C 0.000000 7 H 2.579705 0.000000 8 H 3.232233 2.455315 0.000000 9 H 2.112057 3.604107 2.751765 0.000000 10 H 1.074083 3.002806 3.947589 3.059083 0.000000 11 H 1.073098 2.529655 3.604107 2.455315 1.814902 12 H 2.464847 1.814902 3.059083 3.947589 2.262354 13 H 4.107088 4.261723 2.455315 3.604107 4.421258 14 H 3.463704 3.718138 3.059083 3.947589 3.350230 15 H 2.659967 4.421258 3.947589 3.059083 2.470991 16 H 3.371176 4.955950 3.604107 2.455315 3.718138 11 12 13 14 15 11 H 0.000000 12 H 3.002806 0.000000 13 H 4.955950 3.718138 0.000000 14 H 4.421258 2.470991 1.814902 0.000000 15 H 3.718138 3.350230 3.002806 2.262354 0.000000 16 H 4.261723 4.421258 2.529655 3.002806 1.814902 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 -1.198258 1.087765 -0.191415 2 6 0 0.000000 1.337028 0.447181 3 6 0 1.198258 1.087765 -0.191415 4 6 0 1.198258 -1.087765 -0.191415 5 6 0 0.000000 -1.337028 0.447181 6 6 0 -1.198258 -1.087765 -0.191415 7 1 0 -2.130861 1.264827 0.309025 8 1 0 0.000000 1.375883 1.523796 9 1 0 0.000000 -1.375883 1.523796 10 1 0 -1.235495 -1.131177 -1.263974 11 1 0 -2.130861 -1.264827 0.309025 12 1 0 -1.235495 1.131177 -1.263974 13 1 0 2.130861 1.264827 0.309025 14 1 0 1.235495 1.131177 -1.263974 15 1 0 1.235495 -1.131177 -1.263974 16 1 0 2.130861 -1.264827 0.309025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352271 3.7947485 2.4238871 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 229.4729478136 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) (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) = -231.599333273 A.U. after 10 cycles Convg = 0.5448D-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 -0.000606006 -0.002270422 -0.006002426 2 6 0.001168034 0.002484387 0.011456454 3 6 -0.000436235 -0.000443363 -0.006415942 4 6 -0.006249710 0.001372301 -0.000780450 5 6 0.011685740 -0.000800501 0.001260754 6 6 -0.006419481 -0.000454758 -0.000366935 7 1 -0.000168384 -0.000163886 -0.000318212 8 1 -0.002148800 0.001191441 0.004382011 9 1 0.004496201 -0.000883924 -0.002059550 10 1 0.001214291 0.000034111 -0.001473117 11 1 -0.000356157 -0.000105240 -0.000136188 12 1 -0.001369245 0.000841001 0.001031322 13 1 -0.000149533 0.000038993 -0.000364129 14 1 -0.001453473 -0.000065445 0.001236476 15 1 0.001130063 -0.000872335 -0.001267963 16 1 -0.000337306 0.000097639 -0.000182105 ------------------------------------------------------------------- Cartesian Forces: Max 0.011685740 RMS 0.003257891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004783837 RMS 0.001914625 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 0.01524 0.01709 0.02080 0.02821 Eigenvalues --- 0.04086 0.04259 0.05261 0.05600 0.06059 Eigenvalues --- 0.06397 0.06458 0.06771 0.06910 0.07260 Eigenvalues --- 0.07936 0.08046 0.08114 0.08225 0.08639 Eigenvalues --- 0.09389 0.09900 0.14858 0.14869 0.15205 Eigenvalues --- 0.15968 0.18748 0.33304 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.39247 0.40033 0.41284 Eigenvalues --- 0.43305 0.527151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00345 0.00000 0.00000 -0.00345 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00345 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00345 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01297 0.01106 -0.00131 0.00000 A5 A6 A7 A8 A9 1 0.00485 -0.00485 -0.01091 0.01297 -0.01106 A10 A11 A12 A13 A14 1 -0.01109 0.01469 0.00131 0.01091 -0.01469 A15 A16 A17 A18 A19 1 0.01109 0.01106 -0.01297 -0.00131 0.00000 A20 A21 A22 A23 A24 1 0.00485 -0.00485 -0.01106 0.01297 0.00131 A25 A26 A27 A28 A29 1 0.01091 0.01109 -0.01469 -0.01091 0.01469 A30 D1 D2 D3 D4 1 -0.01109 -0.08192 -0.08088 -0.09007 -0.08904 D5 D6 D7 D8 D9 1 -0.09794 -0.08192 -0.09007 -0.09690 -0.08088 D10 D11 D12 D13 D14 1 -0.08904 0.20044 0.21002 0.20706 0.20706 D15 D16 D17 D18 D19 1 0.21664 0.21367 0.21002 0.21960 0.21664 D20 D21 D22 D23 D24 1 -0.09794 -0.09690 -0.09007 -0.08904 -0.08192 D25 D26 D27 D28 D29 1 -0.08088 -0.09007 -0.08192 -0.08904 -0.08088 D30 D31 D32 D33 D34 1 -0.09794 -0.09690 0.20044 0.21002 0.20706 D35 D36 D37 D38 D39 1 0.20706 0.21664 0.21367 0.21002 0.21960 D40 D41 D42 1 0.21664 -0.09794 -0.09690 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06528 0.00345 0.00000 0.00612 2 R2 0.00417 0.00000 0.00000 0.01524 3 R3 0.00346 0.00000 -0.00846 0.01709 4 R4 -0.06528 -0.00345 0.00000 0.02080 5 R5 0.00000 0.00000 0.00546 0.02821 6 R6 0.57648 0.00000 0.00000 0.04086 7 R7 -0.00417 0.00000 0.00000 0.04259 8 R8 -0.00346 0.00000 0.00000 0.05261 9 R9 -0.06528 0.00345 0.00000 0.05600 10 R10 -0.00346 0.00000 0.00000 0.06059 11 R11 -0.00417 0.00000 0.00000 0.06397 12 R12 0.06528 -0.00345 -0.00044 0.06458 13 R13 0.00000 0.00000 0.00000 0.06771 14 R14 0.00346 0.00000 0.00000 0.06910 15 R15 0.00417 0.00000 -0.00295 0.07260 16 R16 -0.57648 0.00000 0.00000 0.07936 17 A1 -0.03912 -0.01297 0.00000 0.08046 18 A2 -0.01719 0.01106 0.00000 0.08114 19 A3 -0.01619 -0.00131 0.00159 0.08225 20 A4 0.00000 0.00000 0.00000 0.08639 21 A5 -0.01116 0.00485 0.00000 0.09389 22 A6 0.01116 -0.00485 0.00192 0.09900 23 A7 -0.10774 -0.01091 0.00000 0.14858 24 A8 0.03912 0.01297 0.00000 0.14869 25 A9 0.01719 -0.01106 0.00000 0.15205 26 A10 -0.04327 -0.01109 -0.00377 0.15968 27 A11 -0.01065 0.01469 0.00000 0.18748 28 A12 0.01619 0.00131 0.00510 0.33304 29 A13 -0.10774 0.01091 -0.00014 0.36026 30 A14 -0.01065 -0.01469 0.00000 0.36028 31 A15 -0.04327 0.01109 0.00000 0.36028 32 A16 0.01719 0.01106 0.00000 0.36028 33 A17 0.03912 -0.01297 0.00000 0.36059 34 A18 0.01619 -0.00131 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01116 0.00485 -0.00001 0.36066 37 A21 -0.01116 -0.00485 0.00000 0.36367 38 A22 -0.01719 -0.01106 0.00000 0.39247 39 A23 -0.03912 0.01297 -0.00414 0.40033 40 A24 -0.01619 0.00131 0.00000 0.41284 41 A25 0.10774 0.01091 0.00000 0.43305 42 A26 0.04327 0.01109 -0.01219 0.52715 43 A27 0.01065 -0.01469 0.000001000.00000 44 A28 0.10774 -0.01091 0.000001000.00000 45 A29 0.01065 0.01469 0.000001000.00000 46 A30 0.04327 -0.01109 0.000001000.00000 47 D1 0.16950 -0.08192 0.000001000.00000 48 D2 0.16712 -0.08088 0.000001000.00000 49 D3 -0.01286 -0.09007 0.000001000.00000 50 D4 -0.01524 -0.08904 0.000001000.00000 51 D5 0.05838 -0.09794 0.000001000.00000 52 D6 0.16950 -0.08192 0.000001000.00000 53 D7 -0.01286 -0.09007 0.000001000.00000 54 D8 0.05600 -0.09690 0.000001000.00000 55 D9 0.16712 -0.08088 0.000001000.00000 56 D10 -0.01524 -0.08904 0.000001000.00000 57 D11 0.00000 0.20044 0.000001000.00000 58 D12 -0.00131 0.21002 0.000001000.00000 59 D13 0.00752 0.20706 0.000001000.00000 60 D14 -0.00752 0.20706 0.000001000.00000 61 D15 -0.00883 0.21664 0.000001000.00000 62 D16 0.00000 0.21367 0.000001000.00000 63 D17 0.00131 0.21002 0.000001000.00000 64 D18 0.00000 0.21960 0.000001000.00000 65 D19 0.00883 0.21664 0.000001000.00000 66 D20 -0.05838 -0.09794 0.000001000.00000 67 D21 -0.05600 -0.09690 0.000001000.00000 68 D22 0.01286 -0.09007 0.000001000.00000 69 D23 0.01524 -0.08904 0.000001000.00000 70 D24 -0.16950 -0.08192 0.000001000.00000 71 D25 -0.16712 -0.08088 0.000001000.00000 72 D26 0.01286 -0.09007 0.000001000.00000 73 D27 -0.16950 -0.08192 0.000001000.00000 74 D28 0.01524 -0.08904 0.000001000.00000 75 D29 -0.16712 -0.08088 0.000001000.00000 76 D30 0.05838 -0.09794 0.000001000.00000 77 D31 0.05600 -0.09690 0.000001000.00000 78 D32 0.00000 0.20044 0.000001000.00000 79 D33 -0.00131 0.21002 0.000001000.00000 80 D34 0.00752 0.20706 0.000001000.00000 81 D35 -0.00752 0.20706 0.000001000.00000 82 D36 -0.00883 0.21664 0.000001000.00000 83 D37 0.00000 0.21367 0.000001000.00000 84 D38 0.00131 0.21002 0.000001000.00000 85 D39 0.00000 0.21960 0.000001000.00000 86 D40 0.00883 0.21664 0.000001000.00000 87 D41 -0.05838 -0.09794 0.000001000.00000 88 D42 -0.05600 -0.09690 0.000001000.00000 RFO step: Lambda0=6.117013797D-03 Lambda=-4.83310498D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.03165416 RMS(Int)= 0.00080656 Iteration 2 RMS(Cart)= 0.00118513 RMS(Int)= 0.00021992 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00021992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60875 -0.00188 0.00000 0.00267 0.00286 2.61162 R2 2.02786 0.00005 0.00000 0.00068 0.00068 2.02854 R3 2.02972 -0.00008 0.00000 -0.00005 -0.00138 2.02834 R4 2.60875 -0.00188 0.00000 0.00270 0.00286 2.61162 R5 2.03583 -0.00149 0.00000 0.00003 0.00003 2.03586 R6 4.11116 0.00369 0.00000 -0.07827 -0.07847 4.03268 R7 2.02786 0.00005 0.00000 0.00068 0.00068 2.02854 R8 2.02972 -0.00008 0.00000 -0.00005 -0.00138 2.02834 R9 2.60875 -0.00188 0.00000 0.00267 0.00286 2.61162 R10 2.02972 -0.00008 0.00000 -0.00005 -0.00138 2.02834 R11 2.02786 0.00005 0.00000 0.00068 0.00068 2.02854 R12 2.60875 -0.00188 0.00000 0.00270 0.00286 2.61162 R13 2.03583 -0.00149 0.00000 0.00003 0.00003 2.03586 R14 2.02972 -0.00008 0.00000 -0.00005 -0.00138 2.02834 R15 2.02786 0.00005 0.00000 0.00068 0.00068 2.02854 R16 4.11116 0.00369 0.00000 -0.07827 -0.07847 4.03268 A1 2.10462 -0.00062 0.00000 -0.00681 -0.00733 2.09730 A2 2.07684 -0.00013 0.00000 -0.00467 -0.00406 2.07278 A3 2.01406 0.00008 0.00000 -0.00709 -0.00843 2.00563 A4 2.10229 0.00319 0.00000 0.00021 -0.00055 2.10175 A5 2.05872 -0.00183 0.00000 -0.00257 -0.00224 2.05649 A6 2.05872 -0.00183 0.00000 -0.00254 -0.00224 2.05649 A7 1.75235 0.00185 0.00000 0.03440 0.03388 1.78623 A8 2.10462 -0.00062 0.00000 -0.00690 -0.00733 2.09730 A9 2.07684 -0.00013 0.00000 -0.00459 -0.00406 2.07278 A10 1.73656 0.00158 0.00000 0.01264 0.01301 1.74957 A11 1.61122 -0.00201 0.00000 -0.00649 -0.00585 1.60537 A12 2.01406 0.00008 0.00000 -0.00710 -0.00843 2.00563 A13 1.75235 0.00185 0.00000 0.03432 0.03388 1.78623 A14 1.61122 -0.00201 0.00000 -0.00638 -0.00585 1.60537 A15 1.73656 0.00158 0.00000 0.01255 0.01301 1.74957 A16 2.07684 -0.00013 0.00000 -0.00467 -0.00406 2.07278 A17 2.10462 -0.00062 0.00000 -0.00681 -0.00733 2.09730 A18 2.01406 0.00008 0.00000 -0.00709 -0.00843 2.00563 A19 2.10229 0.00319 0.00000 0.00021 -0.00055 2.10175 A20 2.05872 -0.00183 0.00000 -0.00257 -0.00224 2.05649 A21 2.05872 -0.00183 0.00000 -0.00254 -0.00224 2.05649 A22 2.07684 -0.00013 0.00000 -0.00459 -0.00406 2.07278 A23 2.10462 -0.00062 0.00000 -0.00690 -0.00733 2.09730 A24 2.01406 0.00008 0.00000 -0.00710 -0.00843 2.00563 A25 1.75235 0.00185 0.00000 0.03432 0.03388 1.78623 A26 1.73656 0.00158 0.00000 0.01255 0.01301 1.74957 A27 1.61122 -0.00201 0.00000 -0.00638 -0.00585 1.60537 A28 1.75235 0.00185 0.00000 0.03440 0.03388 1.78623 A29 1.61122 -0.00201 0.00000 -0.00649 -0.00585 1.60537 A30 1.73656 0.00158 0.00000 0.01264 0.01301 1.74957 D1 3.12316 -0.00183 0.00000 -0.02922 -0.02931 3.09386 D2 0.36418 -0.00003 0.00000 -0.01450 -0.01459 0.34960 D3 -0.47594 -0.00348 0.00000 -0.07669 -0.07749 -0.55343 D4 3.04827 -0.00168 0.00000 -0.06197 -0.06277 2.98550 D5 -1.24413 0.00478 0.00000 0.06600 0.06558 -1.17855 D6 -3.12316 0.00183 0.00000 0.02984 0.02931 -3.09386 D7 0.47594 0.00348 0.00000 0.07737 0.07749 0.55343 D8 1.51485 0.00298 0.00000 0.05128 0.05086 1.56571 D9 -0.36418 0.00003 0.00000 0.01511 0.01459 -0.34960 D10 -3.04827 0.00168 0.00000 0.06264 0.06277 -2.98550 D11 0.00000 0.00000 0.00000 -0.00076 0.00000 0.00000 D12 2.09515 -0.00033 0.00000 -0.00182 -0.00027 2.09488 D13 -2.15944 -0.00046 0.00000 -0.00878 -0.00849 -2.16793 D14 2.15944 0.00046 0.00000 0.00721 0.00849 2.16793 D15 -2.02859 0.00014 0.00000 0.00615 0.00822 -2.02038 D16 0.00000 0.00000 0.00000 -0.00081 0.00000 0.00000 D17 -2.09515 0.00033 0.00000 0.00023 0.00027 -2.09488 D18 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 D19 2.02859 -0.00014 0.00000 -0.00779 -0.00822 2.02038 D20 1.24413 -0.00478 0.00000 -0.06526 -0.06558 1.17855 D21 -1.51485 -0.00298 0.00000 -0.05054 -0.05086 -1.56571 D22 -0.47594 -0.00348 0.00000 -0.07669 -0.07749 -0.55343 D23 3.04827 -0.00168 0.00000 -0.06197 -0.06277 2.98550 D24 3.12316 -0.00183 0.00000 -0.02922 -0.02931 3.09386 D25 0.36418 -0.00003 0.00000 -0.01450 -0.01459 0.34960 D26 0.47594 0.00348 0.00000 0.07737 0.07749 0.55343 D27 -3.12316 0.00183 0.00000 0.02984 0.02931 -3.09386 D28 -3.04827 0.00168 0.00000 0.06264 0.06277 -2.98550 D29 -0.36418 0.00003 0.00000 0.01511 0.01459 -0.34960 D30 1.24413 -0.00478 0.00000 -0.06526 -0.06558 1.17855 D31 -1.51485 -0.00298 0.00000 -0.05054 -0.05086 -1.56571 D32 0.00000 0.00000 0.00000 -0.00076 0.00000 0.00000 D33 -2.09515 0.00033 0.00000 0.00023 0.00027 -2.09488 D34 2.15944 0.00046 0.00000 0.00721 0.00849 2.16793 D35 -2.15944 -0.00046 0.00000 -0.00878 -0.00849 -2.16793 D36 2.02859 -0.00014 0.00000 -0.00779 -0.00822 2.02038 D37 0.00000 0.00000 0.00000 -0.00081 0.00000 0.00000 D38 2.09515 -0.00033 0.00000 -0.00182 -0.00027 2.09488 D39 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 D40 -2.02859 0.00014 0.00000 0.00615 0.00822 -2.02038 D41 -1.24413 0.00478 0.00000 0.06600 0.06558 -1.17855 D42 1.51485 0.00298 0.00000 0.05128 0.05086 1.56571 Item Value Threshold Converged? Maximum Force 0.004784 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.143633 0.001800 NO RMS Displacement 0.031522 0.001200 NO Predicted change in Energy=-2.422324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670846 3.317936 0.198615 2 6 0 1.916912 2.160086 0.228910 3 6 0 2.454337 0.987886 0.725971 4 6 0 3.949446 0.520934 -0.723364 5 6 0 3.825994 1.563842 -1.621724 6 6 0 4.165956 2.850983 -1.250721 7 1 0 2.264638 4.215121 -0.228422 8 1 0 1.085836 2.083135 -0.452293 9 1 0 3.138931 1.441913 -2.442531 10 1 0 4.954948 2.991300 -0.536655 11 1 0 4.027220 3.664632 -1.937042 12 1 0 3.407842 3.474492 0.963085 13 1 0 1.880482 0.080886 0.707273 14 1 0 3.182212 1.046284 1.512657 15 1 0 4.729318 0.563092 0.012917 16 1 0 3.643065 -0.469604 -1.001347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382009 0.000000 3 C 2.398773 1.382009 0.000000 4 C 3.210621 2.779360 2.134004 0.000000 5 C 2.779360 2.724875 2.779360 1.382009 0.000000 6 C 2.134004 2.779360 3.210621 2.398773 1.382009 7 H 1.073456 2.133831 3.370742 4.090302 3.377633 8 H 2.112030 1.077333 2.112030 3.273258 3.024185 9 H 3.273258 3.024185 3.273258 2.112030 1.077333 10 H 2.421659 3.241399 3.443973 2.673687 2.118855 11 H 2.553621 3.377633 4.090302 3.370742 2.133831 12 H 1.073353 2.118855 2.673687 3.443973 3.241399 13 H 3.370742 2.133831 1.073456 2.553621 3.377633 14 H 2.673687 2.118855 1.073353 2.421659 3.241399 15 H 3.443973 3.241399 2.421659 1.073353 2.118855 16 H 4.090302 3.377633 2.553621 1.073456 2.133831 6 7 8 9 10 6 C 0.000000 7 H 2.553621 0.000000 8 H 3.273258 2.446438 0.000000 9 H 2.112030 3.654771 2.930429 0.000000 10 H 1.073353 2.971619 3.975161 3.054649 0.000000 11 H 1.073456 2.515774 3.654771 2.446438 1.809734 12 H 2.421659 1.809734 3.054649 3.975161 2.208219 13 H 4.090302 4.256172 2.446438 3.654771 4.412506 14 H 3.443973 3.730259 3.054649 3.975161 3.335470 15 H 2.673687 4.412506 3.975161 3.054649 2.499826 16 H 3.370742 4.944100 3.654771 2.446438 3.730259 11 12 13 14 15 11 H 0.000000 12 H 2.971619 0.000000 13 H 4.944100 3.730259 0.000000 14 H 4.412506 2.499826 1.809734 0.000000 15 H 3.730259 3.335470 2.971619 2.208219 0.000000 16 H 4.256172 4.412506 2.515774 2.971619 1.809734 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 1.199387 1.067002 0.185855 2 6 0 0.000000 1.362437 -0.433935 3 6 0 -1.199387 1.067002 0.185855 4 6 0 -1.199387 -1.067002 0.185855 5 6 0 0.000000 -1.362437 -0.433935 6 6 0 1.199387 -1.067002 0.185855 7 1 0 2.128086 1.257887 -0.317522 8 1 0 0.000000 1.465214 -1.506354 9 1 0 0.000000 -1.465214 -1.506354 10 1 0 1.249913 -1.104109 1.257376 11 1 0 2.128086 -1.257887 -0.317522 12 1 0 1.249913 1.104109 1.257376 13 1 0 -2.128086 1.257887 -0.317522 14 1 0 -1.249913 1.104109 1.257376 15 1 0 -1.249913 -1.104109 1.257376 16 1 0 -2.128086 -1.257887 -0.317522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477094 3.8187414 2.4247896 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 229.7372327935 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) = -231.601788725 A.U. after 12 cycles Convg = 0.2525D-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 -0.002176127 -0.000548862 -0.002877150 2 6 0.002072787 0.001017107 0.005344940 3 6 -0.002158612 -0.000360369 -0.002919811 4 6 -0.002928629 -0.000119878 -0.002173370 5 6 0.005436319 -0.000033390 0.002084385 6 6 -0.002946143 -0.000308370 -0.002130708 7 1 -0.000400697 -0.000000380 -0.000091694 8 1 -0.000821559 0.000710932 0.002803855 9 1 0.002871273 -0.000442413 -0.000775918 10 1 0.001324266 0.000021918 -0.000516459 11 1 -0.000094705 -0.000095948 -0.000388318 12 1 -0.000460559 0.000579354 0.001213723 13 1 -0.000397740 0.000031436 -0.000098895 14 1 -0.000506475 0.000085216 0.001325561 15 1 0.001278350 -0.000472221 -0.000404621 16 1 -0.000091748 -0.000064131 -0.000395519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005436319 RMS 0.001755356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003460531 RMS 0.001162303 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 0.01461 0.01695 0.02086 0.02876 Eigenvalues --- 0.04169 0.04175 0.05313 0.05556 0.06220 Eigenvalues --- 0.06242 0.06454 0.06631 0.06898 0.07265 Eigenvalues --- 0.07921 0.08138 0.08210 0.08369 0.08616 Eigenvalues --- 0.09676 0.10091 0.14782 0.14806 0.15687 Eigenvalues --- 0.16006 0.19010 0.33174 0.36028 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.39269 0.39972 0.41345 Eigenvalues --- 0.43200 0.525081000.000001000.000001000.00000 Eigenvalues --- 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 0.00330 0.00000 0.00000 -0.00330 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00330 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00330 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01213 0.01031 -0.00131 0.00000 A5 A6 A7 A8 A9 1 0.00505 -0.00505 -0.01008 0.01213 -0.01031 A10 A11 A12 A13 A14 1 -0.01069 0.01435 0.00131 0.01008 -0.01435 A15 A16 A17 A18 A19 1 0.01069 0.01031 -0.01213 -0.00131 0.00000 A20 A21 A22 A23 A24 1 0.00505 -0.00505 -0.01031 0.01213 0.00131 A25 A26 A27 A28 A29 1 0.01008 0.01069 -0.01435 -0.01008 0.01435 A30 D1 D2 D3 D4 1 -0.01069 -0.08275 -0.08163 -0.08985 -0.08874 D5 D6 D7 D8 D9 1 -0.09765 -0.08275 -0.08985 -0.09653 -0.08163 D10 D11 D12 D13 D14 1 -0.08874 0.20207 0.21053 0.20742 0.20742 D15 D16 D17 D18 D19 1 0.21587 0.21276 0.21053 0.21899 0.21587 D20 D21 D22 D23 D24 1 -0.09765 -0.09653 -0.08985 -0.08874 -0.08275 D25 D26 D27 D28 D29 1 -0.08163 -0.08985 -0.08275 -0.08874 -0.08163 D30 D31 D32 D33 D34 1 -0.09765 -0.09653 0.20207 0.21053 0.20742 D35 D36 D37 D38 D39 1 0.20742 0.21587 0.21276 0.21053 0.21899 D40 D41 D42 1 0.21587 -0.09765 -0.09653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06495 0.00330 0.00000 0.00607 2 R2 0.00418 0.00000 0.00000 0.01461 3 R3 0.00346 0.00000 -0.00405 0.01695 4 R4 -0.06495 -0.00330 0.00000 0.02086 5 R5 0.00000 0.00000 0.00229 0.02876 6 R6 0.57774 0.00000 0.00000 0.04169 7 R7 -0.00418 0.00000 0.00000 0.04175 8 R8 -0.00346 0.00000 0.00000 0.05313 9 R9 -0.06495 0.00330 0.00000 0.05556 10 R10 -0.00346 0.00000 0.00000 0.06220 11 R11 -0.00418 0.00000 0.00033 0.06242 12 R12 0.06495 -0.00330 0.00000 0.06454 13 R13 0.00000 0.00000 0.00000 0.06631 14 R14 0.00346 0.00000 0.00000 0.06898 15 R15 0.00418 0.00000 0.00079 0.07265 16 R16 -0.57774 0.00000 0.00000 0.07921 17 A1 -0.04331 -0.01213 0.00000 0.08138 18 A2 -0.01948 0.01031 0.00000 0.08210 19 A3 -0.01766 -0.00131 0.00024 0.08369 20 A4 0.00000 0.00000 0.00000 0.08616 21 A5 -0.01047 0.00505 0.00000 0.09676 22 A6 0.01047 -0.00505 0.00115 0.10091 23 A7 -0.10778 -0.01008 0.00000 0.14782 24 A8 0.04331 0.01213 0.00000 0.14806 25 A9 0.01948 -0.01031 0.00000 0.15687 26 A10 -0.04445 -0.01069 -0.00134 0.16006 27 A11 -0.01031 0.01435 0.00000 0.19010 28 A12 0.01766 0.00131 0.00401 0.33174 29 A13 -0.10778 0.01008 0.00000 0.36028 30 A14 -0.01031 -0.01435 0.00000 0.36028 31 A15 -0.04445 0.01069 0.00000 0.36028 32 A16 0.01948 0.01031 0.00123 0.36028 33 A17 0.04331 -0.01213 0.00000 0.36059 34 A18 0.01766 -0.00131 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01047 0.00505 0.00033 0.36066 37 A21 -0.01047 -0.00505 0.00000 0.36367 38 A22 -0.01948 -0.01031 0.00000 0.39269 39 A23 -0.04331 0.01213 -0.00383 0.39972 40 A24 -0.01766 0.00131 0.00000 0.41345 41 A25 0.10778 0.01008 0.00000 0.43200 42 A26 0.04445 0.01069 -0.00781 0.52508 43 A27 0.01031 -0.01435 0.000001000.00000 44 A28 0.10778 -0.01008 0.000001000.00000 45 A29 0.01031 0.01435 0.000001000.00000 46 A30 0.04445 -0.01069 0.000001000.00000 47 D1 0.16796 -0.08275 0.000001000.00000 48 D2 0.16564 -0.08163 0.000001000.00000 49 D3 -0.01289 -0.08985 0.000001000.00000 50 D4 -0.01521 -0.08874 0.000001000.00000 51 D5 0.05702 -0.09765 0.000001000.00000 52 D6 0.16796 -0.08275 0.000001000.00000 53 D7 -0.01289 -0.08985 0.000001000.00000 54 D8 0.05470 -0.09653 0.000001000.00000 55 D9 0.16564 -0.08163 0.000001000.00000 56 D10 -0.01521 -0.08874 0.000001000.00000 57 D11 0.00000 0.20207 0.000001000.00000 58 D12 -0.00055 0.21053 0.000001000.00000 59 D13 0.00971 0.20742 0.000001000.00000 60 D14 -0.00971 0.20742 0.000001000.00000 61 D15 -0.01026 0.21587 0.000001000.00000 62 D16 0.00000 0.21276 0.000001000.00000 63 D17 0.00055 0.21053 0.000001000.00000 64 D18 0.00000 0.21899 0.000001000.00000 65 D19 0.01026 0.21587 0.000001000.00000 66 D20 -0.05702 -0.09765 0.000001000.00000 67 D21 -0.05470 -0.09653 0.000001000.00000 68 D22 0.01289 -0.08985 0.000001000.00000 69 D23 0.01521 -0.08874 0.000001000.00000 70 D24 -0.16796 -0.08275 0.000001000.00000 71 D25 -0.16564 -0.08163 0.000001000.00000 72 D26 0.01289 -0.08985 0.000001000.00000 73 D27 -0.16796 -0.08275 0.000001000.00000 74 D28 0.01521 -0.08874 0.000001000.00000 75 D29 -0.16564 -0.08163 0.000001000.00000 76 D30 0.05702 -0.09765 0.000001000.00000 77 D31 0.05470 -0.09653 0.000001000.00000 78 D32 0.00000 0.20207 0.000001000.00000 79 D33 -0.00055 0.21053 0.000001000.00000 80 D34 0.00971 0.20742 0.000001000.00000 81 D35 -0.00971 0.20742 0.000001000.00000 82 D36 -0.01026 0.21587 0.000001000.00000 83 D37 0.00000 0.21276 0.000001000.00000 84 D38 0.00055 0.21053 0.000001000.00000 85 D39 0.00000 0.21899 0.000001000.00000 86 D40 0.01026 0.21587 0.000001000.00000 87 D41 -0.05702 -0.09765 0.000001000.00000 88 D42 -0.05470 -0.09653 0.000001000.00000 RFO step: Lambda0=6.066525923D-03 Lambda=-1.31382971D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02329654 RMS(Int)= 0.00045714 Iteration 2 RMS(Cart)= 0.00060676 RMS(Int)= 0.00015389 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 -0.00085 0.00000 0.00299 0.00302 2.61463 R2 2.02854 0.00019 0.00000 0.00125 0.00125 2.02979 R3 2.02834 0.00063 0.00000 0.00224 0.00203 2.03038 R4 2.61162 -0.00085 0.00000 0.00299 0.00302 2.61463 R5 2.03586 -0.00119 0.00000 -0.00067 -0.00067 2.03519 R6 4.03268 0.00346 0.00000 -0.04691 -0.04694 3.98574 R7 2.02854 0.00019 0.00000 0.00125 0.00125 2.02979 R8 2.02834 0.00063 0.00000 0.00224 0.00203 2.03038 R9 2.61162 -0.00085 0.00000 0.00299 0.00302 2.61463 R10 2.02834 0.00063 0.00000 0.00224 0.00203 2.03038 R11 2.02854 0.00019 0.00000 0.00125 0.00125 2.02979 R12 2.61162 -0.00085 0.00000 0.00299 0.00302 2.61463 R13 2.03586 -0.00119 0.00000 -0.00067 -0.00067 2.03519 R14 2.02834 0.00063 0.00000 0.00224 0.00203 2.03038 R15 2.02854 0.00019 0.00000 0.00125 0.00125 2.02979 R16 4.03268 0.00346 0.00000 -0.04691 -0.04694 3.98574 A1 2.09730 -0.00041 0.00000 -0.00765 -0.00792 2.08937 A2 2.07278 -0.00011 0.00000 -0.00399 -0.00407 2.06871 A3 2.00563 0.00004 0.00000 -0.00639 -0.00679 1.99884 A4 2.10175 0.00284 0.00000 0.00595 0.00568 2.10742 A5 2.05649 -0.00148 0.00000 -0.00320 -0.00308 2.05341 A6 2.05649 -0.00148 0.00000 -0.00320 -0.00308 2.05341 A7 1.78623 0.00050 0.00000 0.02154 0.02116 1.80740 A8 2.09730 -0.00041 0.00000 -0.00766 -0.00792 2.08937 A9 2.07278 -0.00011 0.00000 -0.00397 -0.00407 2.06871 A10 1.74957 0.00114 0.00000 0.01091 0.01116 1.76073 A11 1.60537 -0.00068 0.00000 0.00389 0.00408 1.60945 A12 2.00563 0.00004 0.00000 -0.00639 -0.00679 1.99884 A13 1.78623 0.00050 0.00000 0.02153 0.02116 1.80740 A14 1.60537 -0.00068 0.00000 0.00391 0.00408 1.60945 A15 1.74957 0.00114 0.00000 0.01089 0.01116 1.76073 A16 2.07278 -0.00011 0.00000 -0.00399 -0.00407 2.06871 A17 2.09730 -0.00041 0.00000 -0.00765 -0.00792 2.08937 A18 2.00563 0.00004 0.00000 -0.00639 -0.00679 1.99884 A19 2.10175 0.00284 0.00000 0.00595 0.00568 2.10742 A20 2.05649 -0.00148 0.00000 -0.00320 -0.00308 2.05341 A21 2.05649 -0.00148 0.00000 -0.00320 -0.00308 2.05341 A22 2.07278 -0.00011 0.00000 -0.00397 -0.00407 2.06871 A23 2.09730 -0.00041 0.00000 -0.00766 -0.00792 2.08937 A24 2.00563 0.00004 0.00000 -0.00639 -0.00679 1.99884 A25 1.78623 0.00050 0.00000 0.02153 0.02116 1.80740 A26 1.74957 0.00114 0.00000 0.01089 0.01116 1.76073 A27 1.60537 -0.00068 0.00000 0.00391 0.00408 1.60945 A28 1.78623 0.00050 0.00000 0.02154 0.02116 1.80740 A29 1.60537 -0.00068 0.00000 0.00389 0.00408 1.60945 A30 1.74957 0.00114 0.00000 0.01091 0.01116 1.76073 D1 3.09386 -0.00078 0.00000 -0.02036 -0.02054 3.07331 D2 0.34960 -0.00006 0.00000 -0.01835 -0.01847 0.33113 D3 -0.55343 -0.00181 0.00000 -0.06157 -0.06165 -0.61508 D4 2.98550 -0.00109 0.00000 -0.05957 -0.05958 2.92592 D5 -1.17855 0.00236 0.00000 0.04557 0.04559 -1.13296 D6 -3.09386 0.00078 0.00000 0.02046 0.02054 -3.07331 D7 0.55343 0.00181 0.00000 0.06168 0.06165 0.61508 D8 1.56571 0.00164 0.00000 0.04357 0.04351 1.60922 D9 -0.34960 0.00006 0.00000 0.01845 0.01847 -0.33113 D10 -2.98550 0.00109 0.00000 0.05967 0.05958 -2.92592 D11 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D12 2.09488 -0.00022 0.00000 0.00039 0.00064 2.09552 D13 -2.16793 -0.00018 0.00000 -0.00393 -0.00395 -2.17188 D14 2.16793 0.00018 0.00000 0.00368 0.00395 2.17188 D15 -2.02038 -0.00004 0.00000 0.00420 0.00459 -2.01578 D16 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D17 -2.09488 0.00022 0.00000 -0.00065 -0.00064 -2.09552 D18 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D19 2.02038 0.00004 0.00000 -0.00446 -0.00459 2.01578 D20 1.17855 -0.00236 0.00000 -0.04545 -0.04559 1.13296 D21 -1.56571 -0.00164 0.00000 -0.04345 -0.04351 -1.60922 D22 -0.55343 -0.00181 0.00000 -0.06157 -0.06165 -0.61508 D23 2.98550 -0.00109 0.00000 -0.05957 -0.05958 2.92592 D24 3.09386 -0.00078 0.00000 -0.02036 -0.02054 3.07331 D25 0.34960 -0.00006 0.00000 -0.01835 -0.01847 0.33113 D26 0.55343 0.00181 0.00000 0.06168 0.06165 0.61508 D27 -3.09386 0.00078 0.00000 0.02046 0.02054 -3.07331 D28 -2.98550 0.00109 0.00000 0.05967 0.05958 -2.92592 D29 -0.34960 0.00006 0.00000 0.01845 0.01847 -0.33113 D30 1.17855 -0.00236 0.00000 -0.04545 -0.04559 1.13296 D31 -1.56571 -0.00164 0.00000 -0.04345 -0.04351 -1.60922 D32 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D33 -2.09488 0.00022 0.00000 -0.00065 -0.00064 -2.09552 D34 2.16793 0.00018 0.00000 0.00368 0.00395 2.17188 D35 -2.16793 -0.00018 0.00000 -0.00393 -0.00395 -2.17188 D36 2.02038 0.00004 0.00000 -0.00446 -0.00459 2.01578 D37 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D38 2.09488 -0.00022 0.00000 0.00039 0.00064 2.09552 D39 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D40 -2.02038 -0.00004 0.00000 0.00420 0.00459 -2.01578 D41 -1.17855 0.00236 0.00000 0.04557 0.04559 -1.13296 D42 1.56571 0.00164 0.00000 0.04357 0.04351 1.60922 Item Value Threshold Converged? Maximum Force 0.003461 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.115516 0.001800 NO RMS Displacement 0.023299 0.001200 NO Predicted change in Energy=-6.932766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677483 3.318143 0.187107 2 6 0 1.915461 2.165008 0.250059 3 6 0 2.460373 0.981623 0.715928 4 6 0 3.938078 0.520106 -0.716537 5 6 0 3.847603 1.561562 -1.622929 6 6 0 4.155189 2.856626 -1.245358 7 1 0 2.257173 4.211595 -0.235752 8 1 0 1.053834 2.099586 -0.392745 9 1 0 3.200060 1.429277 -2.473262 10 1 0 4.948675 3.009974 -0.537359 11 1 0 4.019027 3.661333 -1.943665 12 1 0 3.412783 3.489663 0.951510 13 1 0 1.873467 0.082192 0.698850 14 1 0 3.183953 1.027016 1.508877 15 1 0 4.719844 0.547327 0.020008 16 1 0 3.635321 -0.468069 -1.009064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383605 0.000000 3 C 2.405434 1.383605 0.000000 4 C 3.199169 2.780466 2.109163 0.000000 5 C 2.780466 2.757790 2.780466 1.383605 0.000000 6 C 2.109163 2.780466 3.199169 2.405434 1.383605 7 H 1.074116 2.131032 3.373381 4.084566 3.387684 8 H 2.111243 1.076976 2.111243 3.304309 3.099672 9 H 3.304309 3.099672 3.304309 2.111243 1.076976 10 H 2.403774 3.245671 3.446242 2.693112 2.118660 11 H 2.541202 3.387684 4.084566 3.373381 2.131032 12 H 1.074429 2.118660 2.693112 3.446242 3.245671 13 H 3.373381 2.131032 1.074116 2.541202 3.387684 14 H 2.693112 2.118660 1.074429 2.403774 3.245671 15 H 3.446242 3.245671 2.403774 1.074429 2.118660 16 H 4.084566 3.387684 2.541202 1.074116 2.131032 6 7 8 9 10 6 C 0.000000 7 H 2.541202 0.000000 8 H 3.304309 2.435827 0.000000 9 H 2.111243 3.692801 3.063356 0.000000 10 H 1.074429 2.962944 4.002437 3.050242 0.000000 11 H 1.074116 2.514734 3.692801 2.435827 1.807266 12 H 2.403774 1.807266 3.050242 4.002437 2.192212 13 H 4.084566 4.251197 2.435827 3.692801 4.422332 14 H 3.446242 3.747558 3.050242 4.002437 3.351634 15 H 2.693112 4.422332 4.002437 3.050242 2.535281 16 H 3.373381 4.939287 3.692801 2.435827 3.747558 11 12 13 14 15 11 H 0.000000 12 H 2.962944 0.000000 13 H 4.939287 3.747558 0.000000 14 H 4.422332 2.535281 1.807266 0.000000 15 H 3.747558 3.351634 2.962944 2.192212 0.000000 16 H 4.251197 4.422332 2.514734 2.962944 1.807266 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 1.202717 1.054581 0.180860 2 6 0 0.000000 1.378895 -0.421348 3 6 0 -1.202717 1.054581 0.180860 4 6 0 -1.202717 -1.054581 0.180860 5 6 0 0.000000 -1.378895 -0.421348 6 6 0 1.202717 -1.054581 0.180860 7 1 0 2.125598 1.257367 -0.329918 8 1 0 0.000000 1.531678 -1.487432 9 1 0 0.000000 -1.531678 -1.487432 10 1 0 1.267641 -1.096106 1.252521 11 1 0 2.125598 -1.257367 -0.329918 12 1 0 1.267641 1.096106 1.252521 13 1 0 -2.125598 1.257367 -0.329918 14 1 0 -1.267641 1.096106 1.252521 15 1 0 -1.267641 -1.096106 1.252521 16 1 0 -2.125598 -1.257367 -0.329918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458852 3.8283904 2.4170843 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 229.6897195696 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) = -231.602539205 A.U. after 10 cycles Convg = 0.2065D-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 -0.002634988 0.000253801 0.000602784 2 6 0.001726375 0.000185125 0.001526723 3 6 -0.002612637 0.000494344 0.000548342 4 6 0.000625635 -0.000517033 -0.002590788 5 6 0.001541248 0.000242944 0.001706183 6 6 0.000603284 -0.000757575 -0.002536346 7 1 -0.000285803 -0.000097552 0.000063398 8 1 0.000028843 0.000223877 0.001001008 9 1 0.001021789 -0.000086240 0.000038462 10 1 0.000084304 0.000063050 -0.000006249 11 1 0.000025197 -0.000194683 -0.000238081 12 1 0.000014926 0.000084718 0.000061005 13 1 -0.000261525 0.000163724 0.000004264 14 1 0.000002249 -0.000051711 0.000091883 15 1 0.000071627 -0.000073379 0.000024628 16 1 0.000049475 0.000066592 -0.000297215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634988 RMS 0.000943244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002870745 RMS 0.000639790 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00604 0.01419 0.01738 0.02082 0.02946 Eigenvalues --- 0.04121 0.04210 0.05343 0.05532 0.06078 Eigenvalues --- 0.06232 0.06491 0.06687 0.06913 0.07238 Eigenvalues --- 0.07900 0.08197 0.08268 0.08447 0.08654 Eigenvalues --- 0.09870 0.10211 0.14786 0.14817 0.15990 Eigenvalues --- 0.16027 0.19212 0.33018 0.36028 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.39288 0.39885 0.41416 Eigenvalues --- 0.43131 0.521911000.000001000.000001000.00000 Eigenvalues --- 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 0.00317 0.00000 0.00000 -0.00317 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00317 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00317 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01160 0.00983 -0.00129 0.00000 A5 A6 A7 A8 A9 1 0.00506 -0.00506 -0.00949 0.01160 -0.00983 A10 A11 A12 A13 A14 1 -0.01043 0.01410 0.00129 0.00949 -0.01410 A15 A16 A17 A18 A19 1 0.01043 0.00983 -0.01160 -0.00129 0.00000 A20 A21 A22 A23 A24 1 0.00506 -0.00506 -0.00983 0.01160 0.00129 A25 A26 A27 A28 A29 1 0.00949 0.01043 -0.01410 -0.00949 0.01410 A30 D1 D2 D3 D4 1 -0.01043 -0.08336 -0.08224 -0.08976 -0.08864 D5 D6 D7 D8 D9 1 -0.09750 -0.08336 -0.08976 -0.09638 -0.08224 D10 D11 D12 D13 D14 1 -0.08864 0.20300 0.21078 0.20760 0.20760 D15 D16 D17 D18 D19 1 0.21537 0.21219 0.21078 0.21856 0.21537 D20 D21 D22 D23 D24 1 -0.09750 -0.09638 -0.08976 -0.08864 -0.08336 D25 D26 D27 D28 D29 1 -0.08224 -0.08976 -0.08336 -0.08864 -0.08224 D30 D31 D32 D33 D34 1 -0.09750 -0.09638 0.20300 0.21078 0.20760 D35 D36 D37 D38 D39 1 0.20760 0.21537 0.21219 0.21078 0.21856 D40 D41 D42 1 0.21537 -0.09750 -0.09638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.00317 0.00000 0.00604 2 R2 0.00418 0.00000 0.00000 0.01419 3 R3 0.00346 0.00000 -0.00064 0.01738 4 R4 -0.06465 -0.00317 0.00000 0.02082 5 R5 0.00000 0.00000 -0.00010 0.02946 6 R6 0.57890 0.00000 0.00000 0.04121 7 R7 -0.00418 0.00000 0.00000 0.04210 8 R8 -0.00346 0.00000 0.00000 0.05343 9 R9 -0.06465 0.00317 0.00000 0.05532 10 R10 -0.00346 0.00000 0.00037 0.06078 11 R11 -0.00418 0.00000 0.00000 0.06232 12 R12 0.06465 -0.00317 0.00000 0.06491 13 R13 0.00000 0.00000 0.00000 0.06687 14 R14 0.00346 0.00000 0.00000 0.06913 15 R15 0.00418 0.00000 0.00008 0.07238 16 R16 -0.57890 0.00000 0.00000 0.07900 17 A1 -0.04641 -0.01160 0.00000 0.08197 18 A2 -0.02175 0.00983 0.00000 0.08268 19 A3 -0.01922 -0.00129 0.00026 0.08447 20 A4 0.00000 0.00000 0.00000 0.08654 21 A5 -0.00990 0.00506 0.00000 0.09870 22 A6 0.00990 -0.00506 0.00046 0.10211 23 A7 -0.10791 -0.00949 0.00000 0.14786 24 A8 0.04641 0.01160 0.00000 0.14817 25 A9 0.02175 -0.00983 0.00000 0.15990 26 A10 -0.04574 -0.01043 -0.00087 0.16027 27 A11 -0.00982 0.01410 0.00000 0.19212 28 A12 0.01922 0.00129 0.00248 0.33018 29 A13 -0.10791 0.00949 0.00000 0.36028 30 A14 -0.00982 -0.01410 0.00000 0.36028 31 A15 -0.04574 0.01043 0.00000 0.36028 32 A16 0.02175 0.00983 0.00014 0.36028 33 A17 0.04641 -0.01160 0.00000 0.36059 34 A18 0.01922 -0.00129 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00990 0.00506 -0.00001 0.36066 37 A21 -0.00990 -0.00506 0.00000 0.36367 38 A22 -0.02175 -0.00983 0.00000 0.39288 39 A23 -0.04641 0.01160 -0.00200 0.39885 40 A24 -0.01922 0.00129 0.00000 0.41416 41 A25 0.10791 0.00949 0.00000 0.43131 42 A26 0.04574 0.01043 -0.00492 0.52191 43 A27 0.00982 -0.01410 0.000001000.00000 44 A28 0.10791 -0.00949 0.000001000.00000 45 A29 0.00982 0.01410 0.000001000.00000 46 A30 0.04574 -0.01043 0.000001000.00000 47 D1 0.16649 -0.08336 0.000001000.00000 48 D2 0.16430 -0.08224 0.000001000.00000 49 D3 -0.01290 -0.08976 0.000001000.00000 50 D4 -0.01509 -0.08864 0.000001000.00000 51 D5 0.05558 -0.09750 0.000001000.00000 52 D6 0.16649 -0.08336 0.000001000.00000 53 D7 -0.01290 -0.08976 0.000001000.00000 54 D8 0.05339 -0.09638 0.000001000.00000 55 D9 0.16430 -0.08224 0.000001000.00000 56 D10 -0.01509 -0.08864 0.000001000.00000 57 D11 0.00000 0.20300 0.000001000.00000 58 D12 -0.00011 0.21078 0.000001000.00000 59 D13 0.01120 0.20760 0.000001000.00000 60 D14 -0.01120 0.20760 0.000001000.00000 61 D15 -0.01131 0.21537 0.000001000.00000 62 D16 0.00000 0.21219 0.000001000.00000 63 D17 0.00011 0.21078 0.000001000.00000 64 D18 0.00000 0.21856 0.000001000.00000 65 D19 0.01131 0.21537 0.000001000.00000 66 D20 -0.05558 -0.09750 0.000001000.00000 67 D21 -0.05339 -0.09638 0.000001000.00000 68 D22 0.01290 -0.08976 0.000001000.00000 69 D23 0.01509 -0.08864 0.000001000.00000 70 D24 -0.16649 -0.08336 0.000001000.00000 71 D25 -0.16430 -0.08224 0.000001000.00000 72 D26 0.01290 -0.08976 0.000001000.00000 73 D27 -0.16649 -0.08336 0.000001000.00000 74 D28 0.01509 -0.08864 0.000001000.00000 75 D29 -0.16430 -0.08224 0.000001000.00000 76 D30 0.05558 -0.09750 0.000001000.00000 77 D31 0.05339 -0.09638 0.000001000.00000 78 D32 0.00000 0.20300 0.000001000.00000 79 D33 -0.00011 0.21078 0.000001000.00000 80 D34 0.01120 0.20760 0.000001000.00000 81 D35 -0.01120 0.20760 0.000001000.00000 82 D36 -0.01131 0.21537 0.000001000.00000 83 D37 0.00000 0.21219 0.000001000.00000 84 D38 0.00011 0.21078 0.000001000.00000 85 D39 0.00000 0.21856 0.000001000.00000 86 D40 0.01131 0.21537 0.000001000.00000 87 D41 -0.05558 -0.09750 0.000001000.00000 88 D42 -0.05339 -0.09638 0.000001000.00000 RFO step: Lambda0=6.039213801D-03 Lambda=-1.08553252D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525100 RMS(Int)= 0.00001617 Iteration 2 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61463 -0.00076 0.00000 -0.00015 -0.00007 2.61456 R2 2.02979 0.00001 0.00000 0.00009 0.00009 2.02988 R3 2.03038 0.00007 0.00000 0.00027 -0.00030 2.03007 R4 2.61463 -0.00076 0.00000 -0.00013 -0.00007 2.61456 R5 2.03519 -0.00063 0.00000 -0.00013 -0.00013 2.03505 R6 3.98574 0.00287 0.00000 0.00321 0.00314 3.98888 R7 2.02979 0.00001 0.00000 0.00009 0.00009 2.02988 R8 2.03038 0.00007 0.00000 0.00027 -0.00030 2.03007 R9 2.61463 -0.00076 0.00000 -0.00015 -0.00007 2.61456 R10 2.03038 0.00007 0.00000 0.00027 -0.00030 2.03007 R11 2.02979 0.00001 0.00000 0.00009 0.00009 2.02988 R12 2.61463 -0.00076 0.00000 -0.00013 -0.00007 2.61456 R13 2.03519 -0.00063 0.00000 -0.00013 -0.00013 2.03505 R14 2.03038 0.00007 0.00000 0.00027 -0.00030 2.03007 R15 2.02979 0.00001 0.00000 0.00009 0.00009 2.02988 R16 3.98574 0.00287 0.00000 0.00321 0.00314 3.98888 A1 2.08937 -0.00024 0.00000 -0.00220 -0.00218 2.08719 A2 2.06871 0.00010 0.00000 0.00075 0.00109 2.06980 A3 1.99884 0.00006 0.00000 -0.00054 -0.00106 1.99778 A4 2.10742 0.00166 0.00000 0.00286 0.00264 2.11006 A5 2.05341 -0.00082 0.00000 -0.00095 -0.00082 2.05259 A6 2.05341 -0.00082 0.00000 -0.00093 -0.00082 2.05259 A7 1.80740 -0.00002 0.00000 0.00251 0.00249 1.80988 A8 2.08937 -0.00024 0.00000 -0.00223 -0.00218 2.08719 A9 2.06871 0.00010 0.00000 0.00078 0.00109 2.06980 A10 1.76073 0.00062 0.00000 0.00148 0.00156 1.76229 A11 1.60945 -0.00044 0.00000 -0.00015 0.00004 1.60950 A12 1.99884 0.00006 0.00000 -0.00055 -0.00106 1.99778 A13 1.80740 -0.00002 0.00000 0.00248 0.00249 1.80988 A14 1.60945 -0.00044 0.00000 -0.00011 0.00004 1.60950 A15 1.76073 0.00062 0.00000 0.00145 0.00156 1.76229 A16 2.06871 0.00010 0.00000 0.00075 0.00109 2.06980 A17 2.08937 -0.00024 0.00000 -0.00220 -0.00218 2.08719 A18 1.99884 0.00006 0.00000 -0.00054 -0.00106 1.99778 A19 2.10742 0.00166 0.00000 0.00286 0.00264 2.11006 A20 2.05341 -0.00082 0.00000 -0.00095 -0.00082 2.05259 A21 2.05341 -0.00082 0.00000 -0.00093 -0.00082 2.05259 A22 2.06871 0.00010 0.00000 0.00078 0.00109 2.06980 A23 2.08937 -0.00024 0.00000 -0.00223 -0.00218 2.08719 A24 1.99884 0.00006 0.00000 -0.00055 -0.00106 1.99778 A25 1.80740 -0.00002 0.00000 0.00248 0.00249 1.80988 A26 1.76073 0.00062 0.00000 0.00145 0.00156 1.76229 A27 1.60945 -0.00044 0.00000 -0.00011 0.00004 1.60950 A28 1.80740 -0.00002 0.00000 0.00251 0.00249 1.80988 A29 1.60945 -0.00044 0.00000 -0.00015 0.00004 1.60950 A30 1.76073 0.00062 0.00000 0.00148 0.00156 1.76229 D1 3.07331 -0.00021 0.00000 -0.00402 -0.00393 3.06939 D2 0.33113 -0.00003 0.00000 -0.00649 -0.00647 0.32466 D3 -0.61508 -0.00035 0.00000 -0.00812 -0.00849 -0.62357 D4 2.92592 -0.00018 0.00000 -0.01060 -0.01104 2.91489 D5 -1.13296 0.00085 0.00000 0.00684 0.00658 -1.12638 D6 -3.07331 0.00021 0.00000 0.00429 0.00393 -3.06939 D7 0.61508 0.00035 0.00000 0.00842 0.00849 0.62357 D8 1.60922 0.00068 0.00000 0.00931 0.00912 1.61834 D9 -0.33113 0.00003 0.00000 0.00677 0.00647 -0.32466 D10 -2.92592 0.00018 0.00000 0.01089 0.01104 -2.91489 D11 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 D12 2.09552 -0.00003 0.00000 0.00087 0.00162 2.09713 D13 -2.17188 0.00001 0.00000 0.00048 0.00075 -2.17114 D14 2.17188 -0.00001 0.00000 -0.00117 -0.00075 2.17114 D15 -2.01578 -0.00004 0.00000 0.00004 0.00087 -2.01491 D16 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 D17 -2.09552 0.00003 0.00000 -0.00157 -0.00162 -2.09713 D18 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 D19 2.01578 0.00004 0.00000 -0.00075 -0.00087 2.01491 D20 1.13296 -0.00085 0.00000 -0.00652 -0.00658 1.12638 D21 -1.60922 -0.00068 0.00000 -0.00899 -0.00912 -1.61834 D22 -0.61508 -0.00035 0.00000 -0.00812 -0.00849 -0.62357 D23 2.92592 -0.00018 0.00000 -0.01060 -0.01104 2.91489 D24 3.07331 -0.00021 0.00000 -0.00402 -0.00393 3.06939 D25 0.33113 -0.00003 0.00000 -0.00649 -0.00647 0.32466 D26 0.61508 0.00035 0.00000 0.00842 0.00849 0.62357 D27 -3.07331 0.00021 0.00000 0.00429 0.00393 -3.06939 D28 -2.92592 0.00018 0.00000 0.01089 0.01104 -2.91489 D29 -0.33113 0.00003 0.00000 0.00677 0.00647 -0.32466 D30 1.13296 -0.00085 0.00000 -0.00652 -0.00658 1.12638 D31 -1.60922 -0.00068 0.00000 -0.00899 -0.00912 -1.61834 D32 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 D33 -2.09552 0.00003 0.00000 -0.00157 -0.00162 -2.09713 D34 2.17188 -0.00001 0.00000 -0.00117 -0.00075 2.17114 D35 -2.17188 0.00001 0.00000 0.00048 0.00075 -2.17114 D36 2.01578 0.00004 0.00000 -0.00075 -0.00087 2.01491 D37 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00000 D38 2.09552 -0.00003 0.00000 0.00087 0.00162 2.09713 D39 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 D40 -2.01578 -0.00004 0.00000 0.00004 0.00087 -2.01491 D41 -1.13296 0.00085 0.00000 0.00684 0.00658 -1.12638 D42 1.60922 0.00068 0.00000 0.00931 0.00912 1.61834 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.024692 0.001800 NO RMS Displacement 0.005260 0.001200 NO Predicted change in Energy=-5.395661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676885 3.319157 0.187385 2 6 0 1.915023 2.166245 0.255343 3 6 0 2.459617 0.980947 0.716588 4 6 0 3.938486 0.519067 -0.717004 5 6 0 3.853003 1.560975 -1.623304 6 6 0 4.155754 2.857277 -1.246207 7 1 0 2.253070 4.210737 -0.236047 8 1 0 1.047812 2.103028 -0.380008 9 1 0 3.213126 1.426758 -2.479030 10 1 0 4.949365 3.015068 -0.539570 11 1 0 4.018408 3.659387 -1.947338 12 1 0 3.412254 3.495138 0.950482 13 1 0 1.869569 0.083546 0.698054 14 1 0 3.182431 1.021813 1.510266 15 1 0 4.719543 0.541743 0.020213 16 1 0 3.634907 -0.467804 -1.013237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383568 0.000000 3 C 2.407174 1.383568 0.000000 4 C 3.201571 2.784430 2.110822 0.000000 5 C 2.784430 2.766122 2.784430 1.383568 0.000000 6 C 2.110822 2.784430 3.201571 2.407174 1.383568 7 H 1.074164 2.129716 3.373680 4.086609 3.391977 8 H 2.110636 1.076905 2.110636 3.313381 3.115880 9 H 3.313381 3.115880 3.313381 2.110636 1.076905 10 H 2.405224 3.249557 3.451728 2.698774 2.119168 11 H 2.544107 3.391977 4.086609 3.373680 2.129716 12 H 1.074269 2.119168 2.698774 3.451728 3.249557 13 H 3.373680 2.129716 1.074164 2.544107 3.391977 14 H 2.698774 2.119168 1.074269 2.405224 3.249557 15 H 3.451728 3.249557 2.405224 1.074269 2.119168 16 H 4.086609 3.391977 2.544107 1.074164 2.129716 6 7 8 9 10 6 C 0.000000 7 H 2.544107 0.000000 8 H 3.313381 2.432244 0.000000 9 H 2.110636 3.701786 3.090602 0.000000 10 H 1.074269 2.965090 4.009913 3.049387 0.000000 11 H 1.074164 2.519707 3.701786 2.432244 1.806554 12 H 2.405224 1.806554 3.049387 4.009913 2.193954 13 H 4.086609 4.248920 2.432244 3.701786 4.428394 14 H 3.451728 3.752673 3.049387 4.009913 3.361093 15 H 2.698774 4.428394 4.009913 3.049387 2.546274 16 H 3.373680 4.939863 3.701786 2.432244 3.752673 11 12 13 14 15 11 H 0.000000 12 H 2.965090 0.000000 13 H 4.939863 3.752673 0.000000 14 H 4.428394 2.546274 1.806554 0.000000 15 H 3.752673 3.361093 2.965090 2.193954 0.000000 16 H 4.248920 4.428394 2.519707 2.965090 1.806554 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 1.203587 1.055411 0.179993 2 6 0 0.000000 1.383061 -0.418575 3 6 0 -1.203587 1.055411 0.179993 4 6 0 -1.203587 -1.055411 0.179993 5 6 0 0.000000 -1.383061 -0.418575 6 6 0 1.203587 -1.055411 0.179993 7 1 0 2.124460 1.259853 -0.333841 8 1 0 0.000000 1.545301 -1.483188 9 1 0 0.000000 -1.545301 -1.483188 10 1 0 1.273137 -1.096977 1.251202 11 1 0 2.124460 -1.259853 -0.333841 12 1 0 1.273137 1.096977 1.251202 13 1 0 -2.124460 1.259853 -0.333841 14 1 0 -1.273137 1.096977 1.251202 15 1 0 -1.273137 -1.096977 1.251202 16 1 0 -2.124460 -1.259853 -0.333841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5443183 3.8174388 2.4099965 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 229.5375351839 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) = -231.602621911 A.U. after 8 cycles Convg = 0.8577D-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 -0.002596111 0.000447620 0.000736234 2 6 0.001746795 0.000008500 0.000754713 3 6 -0.002603083 0.000372597 0.000753214 4 6 0.000783450 -0.000685084 -0.002529637 5 6 0.000752775 0.000318952 0.001718300 6 6 0.000790421 -0.000610062 -0.002546617 7 1 -0.000207564 -0.000038015 0.000054533 8 1 0.000179780 0.000129093 0.000644188 9 1 0.000655916 -0.000019614 0.000182629 10 1 -0.000029270 0.000019008 0.000333656 11 1 0.000036446 -0.000114224 -0.000182007 12 1 0.000322820 -0.000090957 -0.000007655 13 1 -0.000195352 0.000093406 0.000024788 14 1 0.000333206 0.000020809 -0.000032950 15 1 -0.000018885 0.000130774 0.000308361 16 1 0.000048657 0.000017197 -0.000211751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603083 RMS 0.000898365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002154907 RMS 0.000499513 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- 0.00603 0.01414 0.01715 0.02079 0.03679 Eigenvalues --- 0.04117 0.04208 0.05347 0.05525 0.06082 Eigenvalues --- 0.06230 0.06492 0.06700 0.06916 0.07254 Eigenvalues --- 0.07897 0.08205 0.08277 0.08402 0.08663 Eigenvalues --- 0.09891 0.10168 0.14806 0.14836 0.15826 Eigenvalues --- 0.16022 0.19244 0.31326 0.36028 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36067 0.36367 0.39045 0.39303 0.41436 Eigenvalues --- 0.43124 0.489221000.000001000.000001000.00000 Eigenvalues --- 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 0.00314 0.00000 0.00000 -0.00314 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00314 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00314 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01150 0.00975 -0.00127 0.00000 A5 A6 A7 A8 A9 1 0.00501 -0.00501 -0.00937 0.01150 -0.00975 A10 A11 A12 A13 A14 1 -0.01041 0.01407 0.00127 0.00937 -0.01407 A15 A16 A17 A18 A19 1 0.01041 0.00975 -0.01150 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00501 -0.00501 -0.00975 0.01150 0.00127 A25 A26 A27 A28 A29 1 0.00937 0.01041 -0.01407 -0.00937 0.01407 A30 D1 D2 D3 D4 1 -0.01041 -0.08335 -0.08225 -0.08962 -0.08852 D5 D6 D7 D8 D9 1 -0.09738 -0.08335 -0.08962 -0.09628 -0.08225 D10 D11 D12 D13 D14 1 -0.08852 0.20321 0.21087 0.20769 0.20769 D15 D16 D17 D18 D19 1 0.21535 0.21217 0.21087 0.21853 0.21535 D20 D21 D22 D23 D24 1 -0.09738 -0.09628 -0.08962 -0.08852 -0.08335 D25 D26 D27 D28 D29 1 -0.08225 -0.08962 -0.08335 -0.08852 -0.08225 D30 D31 D32 D33 D34 1 -0.09738 -0.09628 0.20321 0.21087 0.20769 D35 D36 D37 D38 D39 1 0.20769 0.21535 0.21217 0.21087 0.21853 D40 D41 D42 1 0.21535 -0.09738 -0.09628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.00314 0.00000 0.00603 2 R2 0.00418 0.00000 0.00000 0.01414 3 R3 0.00346 0.00000 -0.00113 0.01715 4 R4 -0.06459 -0.00314 0.00000 0.02079 5 R5 0.00000 0.00000 -0.00042 0.03679 6 R6 0.57913 0.00000 0.00000 0.04117 7 R7 -0.00418 0.00000 0.00000 0.04208 8 R8 -0.00346 0.00000 0.00000 0.05347 9 R9 -0.06459 0.00314 0.00000 0.05525 10 R10 -0.00346 0.00000 0.00022 0.06082 11 R11 -0.00418 0.00000 0.00000 0.06230 12 R12 0.06459 -0.00314 0.00000 0.06492 13 R13 0.00000 0.00000 0.00000 0.06700 14 R14 0.00346 0.00000 0.00000 0.06916 15 R15 0.00418 0.00000 0.00016 0.07254 16 R16 -0.57913 0.00000 0.00000 0.07897 17 A1 -0.04675 -0.01150 0.00000 0.08205 18 A2 -0.02201 0.00975 0.00000 0.08277 19 A3 -0.01937 -0.00127 -0.00030 0.08402 20 A4 0.00000 0.00000 0.00000 0.08663 21 A5 -0.00980 0.00501 0.00000 0.09891 22 A6 0.00980 -0.00501 0.00027 0.10168 23 A7 -0.10797 -0.00937 0.00000 0.14806 24 A8 0.04675 0.01150 0.00000 0.14836 25 A9 0.02201 -0.00975 -0.00054 0.15826 26 A10 -0.04607 -0.01041 0.00000 0.16022 27 A11 -0.00953 0.01407 0.00000 0.19244 28 A12 0.01937 0.00127 0.00254 0.31326 29 A13 -0.10797 0.00937 0.00039 0.36028 30 A14 -0.00953 -0.01407 0.00000 0.36028 31 A15 -0.04607 0.01041 0.00000 0.36028 32 A16 0.02201 0.00975 0.00000 0.36028 33 A17 0.04675 -0.01150 0.00000 0.36059 34 A18 0.01937 -0.00127 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00980 0.00501 0.00007 0.36067 37 A21 -0.00980 -0.00501 0.00000 0.36367 38 A22 -0.02201 -0.00975 -0.00169 0.39045 39 A23 -0.04675 0.01150 0.00000 0.39303 40 A24 -0.01937 0.00127 0.00000 0.41436 41 A25 0.10797 0.00937 0.00000 0.43124 42 A26 0.04607 0.01041 -0.00324 0.48922 43 A27 0.00953 -0.01407 0.000001000.00000 44 A28 0.10797 -0.00937 0.000001000.00000 45 A29 0.00953 0.01407 0.000001000.00000 46 A30 0.04607 -0.01041 0.000001000.00000 47 D1 0.16622 -0.08335 0.000001000.00000 48 D2 0.16408 -0.08225 0.000001000.00000 49 D3 -0.01302 -0.08962 0.000001000.00000 50 D4 -0.01517 -0.08852 0.000001000.00000 51 D5 0.05527 -0.09738 0.000001000.00000 52 D6 0.16622 -0.08335 0.000001000.00000 53 D7 -0.01302 -0.08962 0.000001000.00000 54 D8 0.05312 -0.09628 0.000001000.00000 55 D9 0.16408 -0.08225 0.000001000.00000 56 D10 -0.01517 -0.08852 0.000001000.00000 57 D11 0.00000 0.20321 0.000001000.00000 58 D12 0.00000 0.21087 0.000001000.00000 59 D13 0.01145 0.20769 0.000001000.00000 60 D14 -0.01145 0.20769 0.000001000.00000 61 D15 -0.01145 0.21535 0.000001000.00000 62 D16 0.00000 0.21217 0.000001000.00000 63 D17 0.00000 0.21087 0.000001000.00000 64 D18 0.00000 0.21853 0.000001000.00000 65 D19 0.01145 0.21535 0.000001000.00000 66 D20 -0.05527 -0.09738 0.000001000.00000 67 D21 -0.05312 -0.09628 0.000001000.00000 68 D22 0.01302 -0.08962 0.000001000.00000 69 D23 0.01517 -0.08852 0.000001000.00000 70 D24 -0.16622 -0.08335 0.000001000.00000 71 D25 -0.16408 -0.08225 0.000001000.00000 72 D26 0.01302 -0.08962 0.000001000.00000 73 D27 -0.16622 -0.08335 0.000001000.00000 74 D28 0.01517 -0.08852 0.000001000.00000 75 D29 -0.16408 -0.08225 0.000001000.00000 76 D30 0.05527 -0.09738 0.000001000.00000 77 D31 0.05312 -0.09628 0.000001000.00000 78 D32 0.00000 0.20321 0.000001000.00000 79 D33 0.00000 0.21087 0.000001000.00000 80 D34 0.01145 0.20769 0.000001000.00000 81 D35 -0.01145 0.20769 0.000001000.00000 82 D36 -0.01145 0.21535 0.000001000.00000 83 D37 0.00000 0.21217 0.000001000.00000 84 D38 0.00000 0.21087 0.000001000.00000 85 D39 0.00000 0.21853 0.000001000.00000 86 D40 0.01145 0.21535 0.000001000.00000 87 D41 -0.05527 -0.09738 0.000001000.00000 88 D42 -0.05312 -0.09628 0.000001000.00000 RFO step: Lambda0=6.026977207D-03 Lambda=-1.33145139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858929 RMS(Int)= 0.00005314 Iteration 2 RMS(Cart)= 0.00005020 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61456 -0.00063 0.00000 -0.00079 -0.00145 2.61312 R2 2.02988 0.00003 0.00000 0.00025 0.00025 2.03013 R3 2.03007 0.00020 0.00000 0.00063 0.00575 2.03582 R4 2.61456 -0.00063 0.00000 -0.00088 -0.00145 2.61312 R5 2.03505 -0.00053 0.00000 -0.00052 -0.00052 2.03453 R6 3.98888 0.00215 0.00000 0.00887 0.00954 3.99842 R7 2.02988 0.00003 0.00000 0.00025 0.00025 2.03013 R8 2.03007 0.00020 0.00000 0.00063 0.00575 2.03582 R9 2.61456 -0.00063 0.00000 -0.00079 -0.00145 2.61312 R10 2.03007 0.00020 0.00000 0.00063 0.00575 2.03582 R11 2.02988 0.00003 0.00000 0.00025 0.00025 2.03013 R12 2.61456 -0.00063 0.00000 -0.00088 -0.00145 2.61312 R13 2.03505 -0.00053 0.00000 -0.00052 -0.00052 2.03453 R14 2.03007 0.00020 0.00000 0.00063 0.00575 2.03582 R15 2.02988 0.00003 0.00000 0.00025 0.00025 2.03013 R16 3.98888 0.00215 0.00000 0.00887 0.00954 3.99842 A1 2.08719 -0.00011 0.00000 -0.00174 -0.00188 2.08531 A2 2.06980 0.00007 0.00000 0.00221 -0.00085 2.06895 A3 1.99778 0.00008 0.00000 0.00028 0.00486 2.00264 A4 2.11006 0.00145 0.00000 0.00767 0.00952 2.11959 A5 2.05259 -0.00070 0.00000 -0.00125 -0.00237 2.05021 A6 2.05259 -0.00070 0.00000 -0.00140 -0.00237 2.05021 A7 1.80988 -0.00012 0.00000 0.00074 0.00079 1.81068 A8 2.08719 -0.00011 0.00000 -0.00140 -0.00188 2.08531 A9 2.06980 0.00007 0.00000 0.00192 -0.00085 2.06895 A10 1.76229 0.00048 0.00000 0.00132 0.00069 1.76299 A11 1.60950 -0.00043 0.00000 -0.00367 -0.00537 1.60413 A12 1.99778 0.00008 0.00000 0.00032 0.00486 2.00264 A13 1.80988 -0.00012 0.00000 0.00102 0.00079 1.81068 A14 1.60950 -0.00043 0.00000 -0.00408 -0.00537 1.60413 A15 1.76229 0.00048 0.00000 0.00163 0.00069 1.76299 A16 2.06980 0.00007 0.00000 0.00221 -0.00085 2.06895 A17 2.08719 -0.00011 0.00000 -0.00174 -0.00188 2.08531 A18 1.99778 0.00008 0.00000 0.00028 0.00486 2.00264 A19 2.11006 0.00145 0.00000 0.00767 0.00952 2.11959 A20 2.05259 -0.00070 0.00000 -0.00125 -0.00237 2.05021 A21 2.05259 -0.00070 0.00000 -0.00140 -0.00237 2.05021 A22 2.06980 0.00007 0.00000 0.00192 -0.00085 2.06895 A23 2.08719 -0.00011 0.00000 -0.00140 -0.00188 2.08531 A24 1.99778 0.00008 0.00000 0.00032 0.00486 2.00264 A25 1.80988 -0.00012 0.00000 0.00102 0.00079 1.81068 A26 1.76229 0.00048 0.00000 0.00163 0.00069 1.76299 A27 1.60950 -0.00043 0.00000 -0.00408 -0.00537 1.60413 A28 1.80988 -0.00012 0.00000 0.00074 0.00079 1.81068 A29 1.60950 -0.00043 0.00000 -0.00367 -0.00537 1.60413 A30 1.76229 0.00048 0.00000 0.00132 0.00069 1.76299 D1 3.06939 -0.00010 0.00000 -0.00561 -0.00649 3.06290 D2 0.32466 -0.00005 0.00000 -0.01924 -0.01947 0.30519 D3 -0.62357 0.00000 0.00000 -0.00404 -0.00079 -0.62436 D4 2.91489 0.00005 0.00000 -0.01766 -0.01377 2.90112 D5 -1.12638 0.00055 0.00000 0.00464 0.00700 -1.11938 D6 -3.06939 0.00010 0.00000 0.00315 0.00649 -3.06290 D7 0.62357 0.00000 0.00000 0.00139 0.00079 0.62436 D8 1.61834 0.00051 0.00000 0.01830 0.01998 1.63832 D9 -0.32466 0.00005 0.00000 0.01681 0.01947 -0.30519 D10 -2.91489 -0.00005 0.00000 0.01505 0.01377 -2.90112 D11 0.00000 0.00000 0.00000 0.00300 0.00000 0.00000 D12 2.09713 -0.00008 0.00000 0.00426 -0.00237 2.09476 D13 -2.17114 -0.00003 0.00000 0.00382 0.00146 -2.16968 D14 2.17114 0.00003 0.00000 0.00232 -0.00146 2.16968 D15 -2.01491 -0.00005 0.00000 0.00358 -0.00383 -2.01875 D16 0.00000 0.00000 0.00000 0.00314 0.00000 0.00000 D17 -2.09713 0.00008 0.00000 0.00197 0.00237 -2.09476 D18 0.00000 0.00000 0.00000 0.00323 0.00000 0.00000 D19 2.01491 0.00005 0.00000 0.00279 0.00383 2.01875 D20 1.12638 -0.00055 0.00000 -0.00752 -0.00700 1.11938 D21 -1.61834 -0.00051 0.00000 -0.02115 -0.01998 -1.63832 D22 -0.62357 0.00000 0.00000 -0.00404 -0.00079 -0.62436 D23 2.91489 0.00005 0.00000 -0.01766 -0.01377 2.90112 D24 3.06939 -0.00010 0.00000 -0.00561 -0.00649 3.06290 D25 0.32466 -0.00005 0.00000 -0.01924 -0.01947 0.30519 D26 0.62357 0.00000 0.00000 0.00139 0.00079 0.62436 D27 -3.06939 0.00010 0.00000 0.00315 0.00649 -3.06290 D28 -2.91489 -0.00005 0.00000 0.01505 0.01377 -2.90112 D29 -0.32466 0.00005 0.00000 0.01681 0.01947 -0.30519 D30 1.12638 -0.00055 0.00000 -0.00752 -0.00700 1.11938 D31 -1.61834 -0.00051 0.00000 -0.02115 -0.01998 -1.63832 D32 0.00000 0.00000 0.00000 0.00300 0.00000 0.00000 D33 -2.09713 0.00008 0.00000 0.00197 0.00237 -2.09476 D34 2.17114 0.00003 0.00000 0.00232 -0.00146 2.16968 D35 -2.17114 -0.00003 0.00000 0.00382 0.00146 -2.16968 D36 2.01491 0.00005 0.00000 0.00279 0.00383 2.01875 D37 0.00000 0.00000 0.00000 0.00314 0.00000 0.00000 D38 2.09713 -0.00008 0.00000 0.00426 -0.00237 2.09476 D39 0.00000 0.00000 0.00000 0.00323 0.00000 0.00000 D40 -2.01491 -0.00005 0.00000 0.00358 -0.00383 -2.01875 D41 -1.12638 0.00055 0.00000 0.00464 0.00700 -1.11938 D42 1.61834 0.00051 0.00000 0.01830 0.01998 1.63832 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.040366 0.001800 NO RMS Displacement 0.008583 0.001200 NO Predicted change in Energy=-3.216341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.673878 3.322011 0.187081 2 6 0 1.916453 2.167490 0.261434 3 6 0 2.456147 0.978813 0.717413 4 6 0 3.938553 0.515828 -0.719608 5 6 0 3.859208 1.560729 -1.621842 6 6 0 4.156284 2.859026 -1.249940 7 1 0 2.244452 4.209463 -0.239695 8 1 0 1.038674 2.108592 -0.359179 9 1 0 3.234487 1.422796 -2.487766 10 1 0 4.948400 3.022146 -0.538223 11 1 0 4.014388 3.656677 -1.955444 12 1 0 3.415688 3.500843 0.947564 13 1 0 1.861170 0.084630 0.693872 14 1 0 3.184693 1.014905 1.510202 15 1 0 4.717406 0.536208 0.024415 16 1 0 3.631106 -0.468157 -1.021876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382801 0.000000 3 C 2.412309 1.382801 0.000000 4 C 3.208761 2.789143 2.115871 0.000000 5 C 2.789143 2.772938 2.789143 1.382801 0.000000 6 C 2.115871 2.789143 3.208761 2.412309 1.382801 7 H 1.074298 2.127996 3.376088 4.091850 3.396109 8 H 2.108241 1.076627 2.108241 3.328078 3.138453 9 H 3.328078 3.138453 3.328078 2.108241 1.076627 10 H 2.406125 3.250015 3.458780 2.708195 2.120450 11 H 2.549388 3.396109 4.091850 3.376088 2.127996 12 H 1.077310 2.120450 2.708195 3.458780 3.250015 13 H 3.376088 2.127996 1.074298 2.549388 3.396109 14 H 2.708195 2.120450 1.077310 2.406125 3.250015 15 H 3.458780 3.250015 2.406125 1.077310 2.120450 16 H 4.091850 3.396109 2.549388 1.074298 2.127996 6 7 8 9 10 6 C 0.000000 7 H 2.549388 0.000000 8 H 3.328078 2.425250 0.000000 9 H 2.108241 3.714769 3.134134 0.000000 10 H 1.077310 2.968194 4.019030 3.048957 0.000000 11 H 1.074298 2.526270 3.714769 2.425250 1.812049 12 H 2.406125 1.812049 3.048957 4.019030 2.187675 13 H 4.091850 4.246493 2.425250 3.714769 4.435996 14 H 3.458780 3.761835 3.048957 4.019030 3.366858 15 H 2.708195 4.435996 4.019030 3.048957 2.559260 16 H 3.376088 4.941128 3.714769 2.425250 3.761835 11 12 13 14 15 11 H 0.000000 12 H 2.968194 0.000000 13 H 4.941128 3.761835 0.000000 14 H 4.435996 2.559260 1.812049 0.000000 15 H 3.761835 3.366858 2.968194 2.187675 0.000000 16 H 4.246493 4.435996 2.526270 2.968194 1.812049 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 1.206154 1.057936 0.177901 2 6 0 0.000000 1.386469 -0.413197 3 6 0 -1.206154 1.057936 0.177901 4 6 0 -1.206154 -1.057936 0.177901 5 6 0 0.000000 -1.386469 -0.413197 6 6 0 1.206154 -1.057936 0.177901 7 1 0 2.123247 1.263135 -0.342629 8 1 0 0.000000 1.567067 -1.474569 9 1 0 0.000000 -1.567067 -1.474569 10 1 0 1.279630 -1.093837 1.252102 11 1 0 2.123247 -1.263135 -0.342629 12 1 0 1.279630 1.093837 1.252102 13 1 0 -2.123247 1.263135 -0.342629 14 1 0 -1.279630 1.093837 1.252102 15 1 0 -1.279630 -1.093837 1.252102 16 1 0 -2.123247 -1.263135 -0.342629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369087 3.8041221 2.3989253 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 229.2848820926 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) = -231.602678970 A.U. after 9 cycles Convg = 0.6532D-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 -0.000118550 0.000136493 0.002508452 2 6 -0.000156877 0.000049027 0.000152210 3 6 -0.000041002 0.000971051 0.002319568 4 6 0.002504423 0.000176064 -0.000147928 5 6 0.000157016 -0.000049008 -0.000152073 6 6 0.002426875 -0.000658494 0.000040957 7 1 0.000074908 0.000045159 0.000537544 8 1 0.000338590 -0.000078802 -0.000209167 9 1 -0.000217027 0.000094728 0.000329439 10 1 -0.001708077 0.000089363 -0.001372734 11 1 0.000526775 -0.000095969 0.000099511 12 1 -0.001310207 -0.000034899 -0.001758423 13 1 0.000087102 0.000176388 0.000507843 14 1 -0.001352524 -0.000490312 -0.001655350 15 1 -0.001750394 -0.000366049 -0.001269661 16 1 0.000538969 0.000035261 0.000069810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508452 RMS 0.000980600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002149257 RMS 0.000553348 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00601 0.01411 0.01747 0.02067 0.03545 Eigenvalues --- 0.04124 0.04177 0.05343 0.05530 0.06059 Eigenvalues --- 0.06252 0.06481 0.06703 0.06911 0.07150 Eigenvalues --- 0.07894 0.08209 0.08289 0.08324 0.08688 Eigenvalues --- 0.09893 0.10108 0.14893 0.14921 0.15700 Eigenvalues --- 0.16022 0.19306 0.28520 0.36028 0.36028 Eigenvalues --- 0.36028 0.36045 0.36059 0.36059 0.36059 Eigenvalues --- 0.36283 0.36367 0.38294 0.39321 0.41479 Eigenvalues --- 0.43127 0.465471000.000001000.000001000.00000 Eigenvalues --- 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 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01141 0.00977 -0.00124 0.00000 A5 A6 A7 A8 A9 1 0.00480 -0.00480 -0.00918 0.01141 -0.00977 A10 A11 A12 A13 A14 1 -0.01044 0.01406 0.00124 0.00918 -0.01406 A15 A16 A17 A18 A19 1 0.01044 0.00977 -0.01141 -0.00124 0.00000 A20 A21 A22 A23 A24 1 0.00480 -0.00480 -0.00977 0.01141 0.00124 A25 A26 A27 A28 A29 1 0.00918 0.01044 -0.01406 -0.00918 0.01406 A30 D1 D2 D3 D4 1 -0.01044 -0.08333 -0.08232 -0.08937 -0.08837 D5 D6 D7 D8 D9 1 -0.09728 -0.08333 -0.08937 -0.09627 -0.08232 D10 D11 D12 D13 D14 1 -0.08837 0.20332 0.21093 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21537 0.21220 0.21093 0.21854 0.21537 D20 D21 D22 D23 D24 1 -0.09728 -0.09627 -0.08937 -0.08837 -0.08333 D25 D26 D27 D28 D29 1 -0.08232 -0.08937 -0.08333 -0.08837 -0.08232 D30 D31 D32 D33 D34 1 -0.09728 -0.09627 0.20332 0.21093 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21537 0.21220 0.21093 0.21854 D40 D41 D42 1 0.21537 -0.09728 -0.09627 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.00308 0.00000 0.00601 2 R2 0.00418 0.00000 0.00000 0.01411 3 R3 0.00347 0.00000 -0.00058 0.01747 4 R4 -0.06451 -0.00308 0.00000 0.02067 5 R5 0.00000 0.00000 0.00017 0.03545 6 R6 0.57954 0.00000 0.00000 0.04124 7 R7 -0.00418 0.00000 0.00000 0.04177 8 R8 -0.00347 0.00000 0.00000 0.05343 9 R9 -0.06451 0.00308 0.00000 0.05530 10 R10 -0.00347 0.00000 0.00023 0.06059 11 R11 -0.00418 0.00000 0.00000 0.06252 12 R12 0.06451 -0.00308 0.00000 0.06481 13 R13 0.00000 0.00000 0.00000 0.06703 14 R14 0.00347 0.00000 0.00000 0.06911 15 R15 0.00418 0.00000 -0.00085 0.07150 16 R16 -0.57954 0.00000 0.00000 0.07894 17 A1 -0.04674 -0.01141 0.00000 0.08209 18 A2 -0.02160 0.00977 0.00000 0.08289 19 A3 -0.01917 -0.00124 0.00077 0.08324 20 A4 0.00000 0.00000 0.00000 0.08688 21 A5 -0.00974 0.00480 0.00000 0.09893 22 A6 0.00974 -0.00480 0.00056 0.10108 23 A7 -0.10812 -0.00918 0.00000 0.14893 24 A8 0.04674 0.01141 0.00000 0.14921 25 A9 0.02160 -0.00977 0.00151 0.15700 26 A10 -0.04657 -0.01044 0.00000 0.16022 27 A11 -0.00920 0.01406 0.00000 0.19306 28 A12 0.01917 0.00124 0.00120 0.28520 29 A13 -0.10812 0.00918 0.00000 0.36028 30 A14 -0.00920 -0.01406 0.00000 0.36028 31 A15 -0.04657 0.01044 0.00000 0.36028 32 A16 0.02160 0.00977 0.00111 0.36045 33 A17 0.04674 -0.01141 0.00000 0.36059 34 A18 0.01917 -0.00124 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00974 0.00480 -0.00415 0.36283 37 A21 -0.00974 -0.00480 0.00000 0.36367 38 A22 -0.02160 -0.00977 -0.00093 0.38294 39 A23 -0.04674 0.01141 0.00000 0.39321 40 A24 -0.01917 0.00124 0.00000 0.41479 41 A25 0.10812 0.00918 0.00000 0.43127 42 A26 0.04657 0.01044 -0.00136 0.46547 43 A27 0.00920 -0.01406 0.000001000.00000 44 A28 0.10812 -0.00918 0.000001000.00000 45 A29 0.00920 0.01406 0.000001000.00000 46 A30 0.04657 -0.01044 0.000001000.00000 47 D1 0.16595 -0.08333 0.000001000.00000 48 D2 0.16390 -0.08232 0.000001000.00000 49 D3 -0.01330 -0.08937 0.000001000.00000 50 D4 -0.01534 -0.08837 0.000001000.00000 51 D5 0.05455 -0.09728 0.000001000.00000 52 D6 0.16595 -0.08333 0.000001000.00000 53 D7 -0.01330 -0.08937 0.000001000.00000 54 D8 0.05250 -0.09627 0.000001000.00000 55 D9 0.16390 -0.08232 0.000001000.00000 56 D10 -0.01534 -0.08837 0.000001000.00000 57 D11 0.00000 0.20332 0.000001000.00000 58 D12 0.00035 0.21093 0.000001000.00000 59 D13 0.01183 0.20776 0.000001000.00000 60 D14 -0.01183 0.20776 0.000001000.00000 61 D15 -0.01147 0.21537 0.000001000.00000 62 D16 0.00000 0.21220 0.000001000.00000 63 D17 -0.00035 0.21093 0.000001000.00000 64 D18 0.00000 0.21854 0.000001000.00000 65 D19 0.01147 0.21537 0.000001000.00000 66 D20 -0.05455 -0.09728 0.000001000.00000 67 D21 -0.05250 -0.09627 0.000001000.00000 68 D22 0.01330 -0.08937 0.000001000.00000 69 D23 0.01534 -0.08837 0.000001000.00000 70 D24 -0.16595 -0.08333 0.000001000.00000 71 D25 -0.16390 -0.08232 0.000001000.00000 72 D26 0.01330 -0.08937 0.000001000.00000 73 D27 -0.16595 -0.08333 0.000001000.00000 74 D28 0.01534 -0.08837 0.000001000.00000 75 D29 -0.16390 -0.08232 0.000001000.00000 76 D30 0.05455 -0.09728 0.000001000.00000 77 D31 0.05250 -0.09627 0.000001000.00000 78 D32 0.00000 0.20332 0.000001000.00000 79 D33 0.00035 0.21093 0.000001000.00000 80 D34 0.01183 0.20776 0.000001000.00000 81 D35 -0.01183 0.20776 0.000001000.00000 82 D36 -0.01147 0.21537 0.000001000.00000 83 D37 0.00000 0.21220 0.000001000.00000 84 D38 -0.00035 0.21093 0.000001000.00000 85 D39 0.00000 0.21854 0.000001000.00000 86 D40 0.01147 0.21537 0.000001000.00000 87 D41 -0.05455 -0.09728 0.000001000.00000 88 D42 -0.05250 -0.09627 0.000001000.00000 RFO step: Lambda0=6.015006969D-03 Lambda=-1.17942007D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425396 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 -0.00027 0.00000 -0.00047 -0.00066 2.61245 R2 2.03013 -0.00021 0.00000 -0.00074 -0.00074 2.02939 R3 2.03582 -0.00215 0.00000 -0.00608 -0.00455 2.03127 R4 2.61312 -0.00027 0.00000 -0.00049 -0.00066 2.61245 R5 2.03453 -0.00015 0.00000 0.00052 0.00052 2.03505 R6 3.99842 0.00177 0.00000 0.01801 0.01821 4.01663 R7 2.03013 -0.00021 0.00000 -0.00074 -0.00074 2.02939 R8 2.03582 -0.00215 0.00000 -0.00608 -0.00455 2.03127 R9 2.61312 -0.00027 0.00000 -0.00047 -0.00066 2.61245 R10 2.03582 -0.00215 0.00000 -0.00608 -0.00455 2.03127 R11 2.03013 -0.00021 0.00000 -0.00074 -0.00074 2.02939 R12 2.61312 -0.00027 0.00000 -0.00049 -0.00066 2.61245 R13 2.03453 -0.00015 0.00000 0.00052 0.00052 2.03505 R14 2.03582 -0.00215 0.00000 -0.00608 -0.00455 2.03127 R15 2.03013 -0.00021 0.00000 -0.00074 -0.00074 2.02939 R16 3.99842 0.00177 0.00000 0.01801 0.01821 4.01663 A1 2.08531 -0.00003 0.00000 0.00022 0.00017 2.08549 A2 2.06895 0.00022 0.00000 0.00378 0.00286 2.07180 A3 2.00264 -0.00022 0.00000 -0.00229 -0.00092 2.00172 A4 2.11959 0.00011 0.00000 -0.00071 -0.00015 2.11944 A5 2.05021 -0.00006 0.00000 0.00191 0.00157 2.05178 A6 2.05021 -0.00006 0.00000 0.00187 0.00157 2.05178 A7 1.81068 0.00001 0.00000 -0.00110 -0.00108 1.80959 A8 2.08531 -0.00003 0.00000 0.00032 0.00017 2.08549 A9 2.06895 0.00022 0.00000 0.00370 0.00286 2.07180 A10 1.76299 0.00023 0.00000 -0.00082 -0.00101 1.76198 A11 1.60413 -0.00020 0.00000 -0.00145 -0.00196 1.60217 A12 2.00264 -0.00022 0.00000 -0.00228 -0.00092 2.00172 A13 1.81068 0.00001 0.00000 -0.00102 -0.00108 1.80959 A14 1.60413 -0.00020 0.00000 -0.00158 -0.00196 1.60217 A15 1.76299 0.00023 0.00000 -0.00073 -0.00101 1.76198 A16 2.06895 0.00022 0.00000 0.00378 0.00286 2.07180 A17 2.08531 -0.00003 0.00000 0.00022 0.00017 2.08549 A18 2.00264 -0.00022 0.00000 -0.00229 -0.00092 2.00172 A19 2.11959 0.00011 0.00000 -0.00071 -0.00015 2.11944 A20 2.05021 -0.00006 0.00000 0.00191 0.00157 2.05178 A21 2.05021 -0.00006 0.00000 0.00187 0.00157 2.05178 A22 2.06895 0.00022 0.00000 0.00370 0.00286 2.07180 A23 2.08531 -0.00003 0.00000 0.00032 0.00017 2.08549 A24 2.00264 -0.00022 0.00000 -0.00228 -0.00092 2.00172 A25 1.81068 0.00001 0.00000 -0.00102 -0.00108 1.80959 A26 1.76299 0.00023 0.00000 -0.00073 -0.00101 1.76198 A27 1.60413 -0.00020 0.00000 -0.00158 -0.00196 1.60217 A28 1.81068 0.00001 0.00000 -0.00110 -0.00108 1.80959 A29 1.60413 -0.00020 0.00000 -0.00145 -0.00196 1.60217 A30 1.76299 0.00023 0.00000 -0.00082 -0.00101 1.76198 D1 3.06290 0.00020 0.00000 0.00068 0.00042 3.06332 D2 0.30519 0.00025 0.00000 -0.00870 -0.00877 0.29643 D3 -0.62436 0.00007 0.00000 0.00338 0.00435 -0.62001 D4 2.90112 0.00012 0.00000 -0.00600 -0.00483 2.89628 D5 -1.11938 0.00008 0.00000 -0.00306 -0.00236 -1.12174 D6 -3.06290 -0.00020 0.00000 -0.00142 -0.00042 -3.06332 D7 0.62436 -0.00007 0.00000 -0.00417 -0.00435 0.62001 D8 1.63832 0.00004 0.00000 0.00633 0.00683 1.64515 D9 -0.30519 -0.00025 0.00000 0.00797 0.00877 -0.29643 D10 -2.90112 -0.00012 0.00000 0.00522 0.00483 -2.89628 D11 0.00000 0.00000 0.00000 0.00090 0.00000 0.00000 D12 2.09476 0.00017 0.00000 0.00419 0.00220 2.09696 D13 -2.16968 -0.00007 0.00000 0.00138 0.00068 -2.16900 D14 2.16968 0.00007 0.00000 0.00046 -0.00068 2.16900 D15 -2.01875 0.00024 0.00000 0.00375 0.00152 -2.01722 D16 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 D17 -2.09476 -0.00017 0.00000 -0.00233 -0.00220 -2.09696 D18 0.00000 0.00000 0.00000 0.00097 0.00000 0.00000 D19 2.01875 -0.00024 0.00000 -0.00184 -0.00152 2.01722 D20 1.11938 -0.00008 0.00000 0.00220 0.00236 1.12174 D21 -1.63832 -0.00004 0.00000 -0.00718 -0.00683 -1.64515 D22 -0.62436 0.00007 0.00000 0.00338 0.00435 -0.62001 D23 2.90112 0.00012 0.00000 -0.00600 -0.00483 2.89628 D24 3.06290 0.00020 0.00000 0.00068 0.00042 3.06332 D25 0.30519 0.00025 0.00000 -0.00870 -0.00877 0.29643 D26 0.62436 -0.00007 0.00000 -0.00417 -0.00435 0.62001 D27 -3.06290 -0.00020 0.00000 -0.00142 -0.00042 -3.06332 D28 -2.90112 -0.00012 0.00000 0.00522 0.00483 -2.89628 D29 -0.30519 -0.00025 0.00000 0.00797 0.00877 -0.29643 D30 1.11938 -0.00008 0.00000 0.00220 0.00236 1.12174 D31 -1.63832 -0.00004 0.00000 -0.00718 -0.00683 -1.64515 D32 0.00000 0.00000 0.00000 0.00090 0.00000 0.00000 D33 -2.09476 -0.00017 0.00000 -0.00233 -0.00220 -2.09696 D34 2.16968 0.00007 0.00000 0.00046 -0.00068 2.16900 D35 -2.16968 -0.00007 0.00000 0.00138 0.00068 -2.16900 D36 2.01875 -0.00024 0.00000 -0.00184 -0.00152 2.01722 D37 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 D38 2.09476 0.00017 0.00000 0.00419 0.00220 2.09696 D39 0.00000 0.00000 0.00000 0.00097 0.00000 0.00000 D40 -2.01875 0.00024 0.00000 0.00375 0.00152 -2.01722 D41 -1.11938 0.00008 0.00000 -0.00306 -0.00236 -1.12174 D42 1.63832 0.00004 0.00000 0.00633 0.00683 1.64515 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.013177 0.001800 NO RMS Displacement 0.004029 0.001200 NO Predicted change in Energy=-5.607882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.670806 3.322763 0.190763 2 6 0 1.913953 2.168182 0.263464 3 6 0 2.453139 0.980258 0.720939 4 6 0 3.942296 0.515165 -0.722626 5 6 0 3.861306 1.559985 -1.624269 6 6 0 4.159963 2.857670 -1.252802 7 1 0 2.242191 4.209791 -0.236717 8 1 0 1.032411 2.110705 -0.352412 9 1 0 3.241460 1.420775 -2.493830 10 1 0 4.948954 3.022528 -0.541652 11 1 0 4.017281 3.655395 -1.957462 12 1 0 3.412552 3.502377 0.947712 13 1 0 1.859006 0.086007 0.696612 14 1 0 3.181346 1.014157 1.510867 15 1 0 4.717747 0.534308 0.021503 16 1 0 3.634097 -0.468389 -1.024133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382450 0.000000 3 C 2.411596 1.382450 0.000000 4 C 3.214588 2.796251 2.125507 0.000000 5 C 2.796251 2.779500 2.796251 1.382450 0.000000 6 C 2.125507 2.796251 3.214588 2.411596 1.382450 7 H 1.073904 2.127461 3.375128 4.095941 3.401221 8 H 2.109138 1.076905 2.109138 3.339198 3.150168 9 H 3.339198 3.150168 3.339198 2.109138 1.076905 10 H 2.411749 3.254128 3.463249 2.707948 2.119922 11 H 2.557051 3.401221 4.095941 3.375128 2.127461 12 H 1.074904 2.119922 2.707948 3.463249 3.254128 13 H 3.375128 2.127461 1.073904 2.557051 3.401221 14 H 2.707948 2.119922 1.074904 2.411749 3.254128 15 H 3.463249 3.254128 2.411749 1.074904 2.119922 16 H 4.095941 3.401221 2.557051 1.073904 2.127461 6 7 8 9 10 6 C 0.000000 7 H 2.557051 0.000000 8 H 3.339198 2.425513 0.000000 9 H 2.109138 3.724474 3.153026 0.000000 10 H 1.074904 2.971388 4.025736 3.048302 0.000000 11 H 1.073904 2.533627 3.724474 2.425513 1.809159 12 H 2.411749 1.809159 3.048302 4.025736 2.192941 13 H 4.095941 4.245413 2.425513 3.724474 4.438945 14 H 3.463249 3.761401 3.048302 4.025736 3.372066 15 H 2.707948 4.438945 4.025736 3.048302 2.561608 16 H 3.375128 4.943965 3.724474 2.425513 3.761401 11 12 13 14 15 11 H 0.000000 12 H 2.971388 0.000000 13 H 4.943965 3.761401 0.000000 14 H 4.438945 2.561608 1.809159 0.000000 15 H 3.761401 3.372066 2.971388 2.192941 0.000000 16 H 4.245413 4.438945 2.533627 2.971388 1.809159 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 1.205798 1.062754 0.178307 2 6 0 0.000000 1.389750 -0.413550 3 6 0 -1.205798 1.062754 0.178307 4 6 0 -1.205798 -1.062754 0.178307 5 6 0 0.000000 -1.389750 -0.413550 6 6 0 1.205798 -1.062754 0.178307 7 1 0 2.122706 1.266813 -0.342183 8 1 0 0.000000 1.576513 -1.474136 9 1 0 0.000000 -1.576513 -1.474136 10 1 0 1.280804 -1.096471 1.250060 11 1 0 2.122706 -1.266813 -0.342183 12 1 0 1.280804 1.096471 1.250060 13 1 0 -2.122706 1.266813 -0.342183 14 1 0 -1.280804 1.096471 1.250060 15 1 0 -1.280804 -1.096471 1.250060 16 1 0 -2.122706 -1.266813 -0.342183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388968 3.7808062 2.3899488 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 229.0742071589 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) = -231.602742167 A.U. after 9 cycles Convg = 0.2224D-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 -0.000897130 -0.000000633 0.000773482 2 6 0.000114765 0.000047476 0.000256885 3 6 -0.000851706 0.000488217 0.000662842 4 6 0.000764919 -0.000016687 -0.000904289 5 6 0.000261122 0.000001766 0.000115008 6 6 0.000719494 -0.000505537 -0.000793648 7 1 -0.000091872 0.000270792 0.000361281 8 1 0.000767298 -0.000141312 -0.000309348 9 1 -0.000323692 0.000199426 0.000748241 10 1 -0.000585030 0.000134396 -0.000010719 11 1 0.000425164 0.000109312 -0.000139926 12 1 0.000020309 -0.000054663 -0.000597526 13 1 -0.000123520 -0.000069796 0.000438365 14 1 0.000005850 -0.000210271 -0.000562307 15 1 -0.000599489 -0.000021211 0.000024499 16 1 0.000393516 -0.000231276 -0.000062841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904289 RMS 0.000444293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000753629 RMS 0.000245939 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- 0.00600 0.01278 0.01413 0.02060 0.03057 Eigenvalues --- 0.04128 0.04169 0.05336 0.05524 0.06260 Eigenvalues --- 0.06303 0.06473 0.06687 0.06906 0.07173 Eigenvalues --- 0.07891 0.08101 0.08210 0.08290 0.08689 Eigenvalues --- 0.09882 0.10184 0.14938 0.14962 0.15172 Eigenvalues --- 0.16001 0.19284 0.26130 0.36026 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36367 0.36578 0.37967 0.39343 0.41482 Eigenvalues --- 0.43130 0.453411000.000001000.000001000.00000 Eigenvalues --- 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 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01137 0.00974 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00469 -0.00469 -0.00918 0.01137 -0.00974 A10 A11 A12 A13 A14 1 -0.01047 0.01409 0.00123 0.00918 -0.01409 A15 A16 A17 A18 A19 1 0.01047 0.00974 -0.01137 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00469 -0.00469 -0.00974 0.01137 0.00123 A25 A26 A27 A28 A29 1 0.00918 0.01047 -0.01409 -0.00918 0.01409 A30 D1 D2 D3 D4 1 -0.01047 -0.08307 -0.08210 -0.08913 -0.08816 D5 D6 D7 D8 D9 1 -0.09708 -0.08307 -0.08913 -0.09612 -0.08210 D10 D11 D12 D13 D14 1 -0.08816 0.20348 0.21106 0.20789 0.20789 D15 D16 D17 D18 D19 1 0.21547 0.21230 0.21106 0.21863 0.21547 D20 D21 D22 D23 D24 1 -0.09708 -0.09612 -0.08913 -0.08816 -0.08307 D25 D26 D27 D28 D29 1 -0.08210 -0.08913 -0.08307 -0.08816 -0.08210 D30 D31 D32 D33 D34 1 -0.09708 -0.09612 0.20348 0.21106 0.20789 D35 D36 D37 D38 D39 1 0.20789 0.21547 0.21230 0.21106 0.21863 D40 D41 D42 1 0.21547 -0.09708 -0.09612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.00308 0.00000 0.00600 2 R2 0.00418 0.00000 0.00055 0.01278 3 R3 0.00347 0.00000 0.00000 0.01413 4 R4 -0.06453 -0.00308 0.00000 0.02060 5 R5 0.00000 0.00000 -0.00051 0.03057 6 R6 0.57947 0.00000 0.00000 0.04128 7 R7 -0.00418 0.00000 0.00000 0.04169 8 R8 -0.00347 0.00000 0.00000 0.05336 9 R9 -0.06453 0.00308 0.00000 0.05524 10 R10 -0.00347 0.00000 0.00000 0.06260 11 R11 -0.00418 0.00000 -0.00026 0.06303 12 R12 0.06453 -0.00308 0.00000 0.06473 13 R13 0.00000 0.00000 0.00000 0.06687 14 R14 0.00347 0.00000 0.00000 0.06906 15 R15 0.00418 0.00000 -0.00019 0.07173 16 R16 -0.57947 0.00000 0.00000 0.07891 17 A1 -0.04646 -0.01137 0.00059 0.08101 18 A2 -0.02134 0.00974 0.00000 0.08210 19 A3 -0.01891 -0.00123 0.00000 0.08290 20 A4 0.00000 0.00000 0.00000 0.08689 21 A5 -0.00984 0.00469 0.00000 0.09882 22 A6 0.00984 -0.00469 -0.00017 0.10184 23 A7 -0.10813 -0.00918 0.00000 0.14938 24 A8 0.04646 0.01137 0.00000 0.14962 25 A9 0.02134 -0.00974 0.00041 0.15172 26 A10 -0.04650 -0.01047 0.00000 0.16001 27 A11 -0.00901 0.01409 0.00000 0.19284 28 A12 0.01891 0.00123 0.00139 0.26130 29 A13 -0.10813 0.00918 0.00051 0.36026 30 A14 -0.00901 -0.01409 0.00000 0.36028 31 A15 -0.04650 0.01047 0.00000 0.36028 32 A16 0.02134 0.00974 0.00000 0.36028 33 A17 0.04646 -0.01137 0.00000 0.36059 34 A18 0.01891 -0.00123 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00984 0.00469 0.00000 0.36367 37 A21 -0.00984 -0.00469 -0.00085 0.36578 38 A22 -0.02134 -0.00974 -0.00078 0.37967 39 A23 -0.04646 0.01137 0.00000 0.39343 40 A24 -0.01891 0.00123 0.00000 0.41482 41 A25 0.10813 0.00918 0.00000 0.43130 42 A26 0.04650 0.01047 -0.00077 0.45341 43 A27 0.00901 -0.01409 0.000001000.00000 44 A28 0.10813 -0.00918 0.000001000.00000 45 A29 0.00901 0.01409 0.000001000.00000 46 A30 0.04650 -0.01047 0.000001000.00000 47 D1 0.16604 -0.08307 0.000001000.00000 48 D2 0.16402 -0.08210 0.000001000.00000 49 D3 -0.01344 -0.08913 0.000001000.00000 50 D4 -0.01546 -0.08816 0.000001000.00000 51 D5 0.05463 -0.09708 0.000001000.00000 52 D6 0.16604 -0.08307 0.000001000.00000 53 D7 -0.01344 -0.08913 0.000001000.00000 54 D8 0.05261 -0.09612 0.000001000.00000 55 D9 0.16402 -0.08210 0.000001000.00000 56 D10 -0.01546 -0.08816 0.000001000.00000 57 D11 0.00000 0.20348 0.000001000.00000 58 D12 0.00037 0.21106 0.000001000.00000 59 D13 0.01179 0.20789 0.000001000.00000 60 D14 -0.01179 0.20789 0.000001000.00000 61 D15 -0.01142 0.21547 0.000001000.00000 62 D16 0.00000 0.21230 0.000001000.00000 63 D17 -0.00037 0.21106 0.000001000.00000 64 D18 0.00000 0.21863 0.000001000.00000 65 D19 0.01142 0.21547 0.000001000.00000 66 D20 -0.05463 -0.09708 0.000001000.00000 67 D21 -0.05261 -0.09612 0.000001000.00000 68 D22 0.01344 -0.08913 0.000001000.00000 69 D23 0.01546 -0.08816 0.000001000.00000 70 D24 -0.16604 -0.08307 0.000001000.00000 71 D25 -0.16402 -0.08210 0.000001000.00000 72 D26 0.01344 -0.08913 0.000001000.00000 73 D27 -0.16604 -0.08307 0.000001000.00000 74 D28 0.01546 -0.08816 0.000001000.00000 75 D29 -0.16402 -0.08210 0.000001000.00000 76 D30 0.05463 -0.09708 0.000001000.00000 77 D31 0.05261 -0.09612 0.000001000.00000 78 D32 0.00000 0.20348 0.000001000.00000 79 D33 0.00037 0.21106 0.000001000.00000 80 D34 0.01179 0.20789 0.000001000.00000 81 D35 -0.01179 0.20789 0.000001000.00000 82 D36 -0.01142 0.21547 0.000001000.00000 83 D37 0.00000 0.21230 0.000001000.00000 84 D38 -0.00037 0.21106 0.000001000.00000 85 D39 0.00000 0.21863 0.000001000.00000 86 D40 0.01142 0.21547 0.000001000.00000 87 D41 -0.05463 -0.09708 0.000001000.00000 88 D42 -0.05261 -0.09612 0.000001000.00000 RFO step: Lambda0=5.998907139D-03 Lambda=-5.19418059D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288438 RMS(Int)= 0.00001740 Iteration 2 RMS(Cart)= 0.00001709 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61245 -0.00020 0.00000 -0.00099 -0.00148 2.61097 R2 2.02939 0.00012 0.00000 0.00030 0.00030 2.02969 R3 2.03127 -0.00042 0.00000 -0.00112 0.00274 2.03401 R4 2.61245 -0.00020 0.00000 -0.00106 -0.00148 2.61097 R5 2.03505 -0.00044 0.00000 -0.00106 -0.00106 2.03399 R6 4.01663 0.00075 0.00000 0.01635 0.01685 4.03347 R7 2.02939 0.00012 0.00000 0.00030 0.00030 2.02969 R8 2.03127 -0.00042 0.00000 -0.00112 0.00274 2.03401 R9 2.61245 -0.00020 0.00000 -0.00099 -0.00148 2.61097 R10 2.03127 -0.00042 0.00000 -0.00112 0.00274 2.03401 R11 2.02939 0.00012 0.00000 0.00030 0.00030 2.02969 R12 2.61245 -0.00020 0.00000 -0.00106 -0.00148 2.61097 R13 2.03505 -0.00044 0.00000 -0.00106 -0.00106 2.03399 R14 2.03127 -0.00042 0.00000 -0.00112 0.00274 2.03401 R15 2.02939 0.00012 0.00000 0.00030 0.00030 2.02969 R16 4.01663 0.00075 0.00000 0.01635 0.01685 4.03347 A1 2.08549 0.00003 0.00000 0.00200 0.00188 2.08736 A2 2.07180 0.00013 0.00000 0.00327 0.00092 2.07272 A3 2.00172 -0.00011 0.00000 -0.00001 0.00338 2.00510 A4 2.11944 0.00060 0.00000 0.00362 0.00504 2.12447 A5 2.05178 -0.00030 0.00000 0.00011 -0.00073 2.05106 A6 2.05178 -0.00030 0.00000 0.00001 -0.00073 2.05106 A7 1.80959 -0.00013 0.00000 -0.00426 -0.00421 1.80539 A8 2.08549 0.00003 0.00000 0.00225 0.00188 2.08736 A9 2.07180 0.00013 0.00000 0.00305 0.00092 2.07272 A10 1.76198 0.00025 0.00000 -0.00101 -0.00148 1.76050 A11 1.60217 -0.00022 0.00000 -0.00503 -0.00628 1.59589 A12 2.00172 -0.00011 0.00000 0.00002 0.00338 2.00510 A13 1.80959 -0.00013 0.00000 -0.00406 -0.00421 1.80539 A14 1.60217 -0.00022 0.00000 -0.00534 -0.00628 1.59589 A15 1.76198 0.00025 0.00000 -0.00078 -0.00148 1.76050 A16 2.07180 0.00013 0.00000 0.00327 0.00092 2.07272 A17 2.08549 0.00003 0.00000 0.00200 0.00188 2.08736 A18 2.00172 -0.00011 0.00000 -0.00001 0.00338 2.00510 A19 2.11944 0.00060 0.00000 0.00362 0.00504 2.12447 A20 2.05178 -0.00030 0.00000 0.00011 -0.00073 2.05106 A21 2.05178 -0.00030 0.00000 0.00001 -0.00073 2.05106 A22 2.07180 0.00013 0.00000 0.00305 0.00092 2.07272 A23 2.08549 0.00003 0.00000 0.00225 0.00188 2.08736 A24 2.00172 -0.00011 0.00000 0.00002 0.00338 2.00510 A25 1.80959 -0.00013 0.00000 -0.00406 -0.00421 1.80539 A26 1.76198 0.00025 0.00000 -0.00078 -0.00148 1.76050 A27 1.60217 -0.00022 0.00000 -0.00534 -0.00628 1.59589 A28 1.80959 -0.00013 0.00000 -0.00426 -0.00421 1.80539 A29 1.60217 -0.00022 0.00000 -0.00503 -0.00628 1.59589 A30 1.76198 0.00025 0.00000 -0.00101 -0.00148 1.76050 D1 3.06332 0.00018 0.00000 0.00275 0.00210 3.06542 D2 0.29643 0.00026 0.00000 -0.00841 -0.00857 0.28786 D3 -0.62001 0.00024 0.00000 0.01328 0.01567 -0.60434 D4 2.89628 0.00032 0.00000 0.00212 0.00499 2.90127 D5 -1.12174 0.00006 0.00000 -0.00775 -0.00600 -1.12774 D6 -3.06332 -0.00018 0.00000 -0.00458 -0.00210 -3.06542 D7 0.62001 -0.00024 0.00000 -0.01524 -0.01567 0.60434 D8 1.64515 -0.00002 0.00000 0.00343 0.00468 1.64983 D9 -0.29643 -0.00026 0.00000 0.00660 0.00857 -0.28786 D10 -2.89628 -0.00032 0.00000 -0.00406 -0.00499 -2.90127 D11 0.00000 0.00000 0.00000 0.00224 0.00000 0.00000 D12 2.09696 0.00004 0.00000 0.00333 -0.00162 2.09534 D13 -2.16900 -0.00009 0.00000 0.00199 0.00023 -2.16877 D14 2.16900 0.00009 0.00000 0.00259 -0.00023 2.16877 D15 -2.01722 0.00013 0.00000 0.00368 -0.00185 -2.01908 D16 0.00000 0.00000 0.00000 0.00234 0.00000 0.00000 D17 -2.09696 -0.00004 0.00000 0.00132 0.00162 -2.09534 D18 0.00000 0.00000 0.00000 0.00241 0.00000 0.00000 D19 2.01722 -0.00013 0.00000 0.00107 0.00185 2.01908 D20 1.12174 -0.00006 0.00000 0.00561 0.00600 1.12774 D21 -1.64515 0.00002 0.00000 -0.00555 -0.00468 -1.64983 D22 -0.62001 0.00024 0.00000 0.01328 0.01567 -0.60434 D23 2.89628 0.00032 0.00000 0.00212 0.00499 2.90127 D24 3.06332 0.00018 0.00000 0.00275 0.00210 3.06542 D25 0.29643 0.00026 0.00000 -0.00841 -0.00857 0.28786 D26 0.62001 -0.00024 0.00000 -0.01524 -0.01567 0.60434 D27 -3.06332 -0.00018 0.00000 -0.00458 -0.00210 -3.06542 D28 -2.89628 -0.00032 0.00000 -0.00406 -0.00499 -2.90127 D29 -0.29643 -0.00026 0.00000 0.00660 0.00857 -0.28786 D30 1.12174 -0.00006 0.00000 0.00561 0.00600 1.12774 D31 -1.64515 0.00002 0.00000 -0.00555 -0.00468 -1.64983 D32 0.00000 0.00000 0.00000 0.00224 0.00000 0.00000 D33 -2.09696 -0.00004 0.00000 0.00132 0.00162 -2.09534 D34 2.16900 0.00009 0.00000 0.00259 -0.00023 2.16877 D35 -2.16900 -0.00009 0.00000 0.00199 0.00023 -2.16877 D36 2.01722 -0.00013 0.00000 0.00107 0.00185 2.01908 D37 0.00000 0.00000 0.00000 0.00234 0.00000 0.00000 D38 2.09696 0.00004 0.00000 0.00333 -0.00162 2.09534 D39 0.00000 0.00000 0.00000 0.00241 0.00000 0.00000 D40 -2.01722 0.00013 0.00000 0.00368 -0.00185 -2.01908 D41 -1.12174 0.00006 0.00000 -0.00775 -0.00600 -1.12774 D42 1.64515 -0.00002 0.00000 0.00343 0.00468 1.64983 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.007430 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy=-7.585479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.667086 3.324634 0.192887 2 6 0 1.914726 2.167855 0.262338 3 6 0 2.449236 0.980157 0.723509 4 6 0 3.944640 0.513113 -0.726112 5 6 0 3.860148 1.560261 -1.623523 6 6 0 4.162490 2.857590 -1.256734 7 1 0 2.238700 4.211084 -0.236424 8 1 0 1.032364 2.110933 -0.351426 9 1 0 3.242467 1.420673 -2.493866 10 1 0 4.947910 3.023327 -0.539669 11 1 0 4.017893 3.655407 -1.961146 12 1 0 3.414665 3.502190 0.946634 13 1 0 1.855358 0.085597 0.697291 14 1 0 3.183414 1.013492 1.509897 15 1 0 4.716659 0.534629 0.023594 16 1 0 3.634551 -0.470080 -1.027430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381668 0.000000 3 C 2.413626 1.381668 0.000000 4 C 3.222010 2.799241 2.134423 0.000000 5 C 2.799241 2.776745 2.799241 1.381668 0.000000 6 C 2.134423 2.799241 3.222010 2.413626 1.381668 7 H 1.074065 2.128029 3.377083 4.101831 3.402940 8 H 2.107526 1.076341 2.107526 3.342868 3.149260 9 H 3.342868 3.149260 3.342868 2.107526 1.076341 10 H 2.414452 3.251961 3.466054 2.709703 2.120973 11 H 2.563971 3.402940 4.101831 3.377083 2.128029 12 H 1.076353 2.120973 2.709703 3.466054 3.251961 13 H 3.377083 2.128029 1.074065 2.563971 3.402940 14 H 2.709703 2.120973 1.076353 2.414452 3.251961 15 H 3.466054 3.251961 2.414452 1.076353 2.120973 16 H 4.101831 3.402940 2.563971 1.074065 2.128029 6 7 8 9 10 6 C 0.000000 7 H 2.563971 0.000000 8 H 3.342868 2.424688 0.000000 9 H 2.107526 3.726927 3.154530 0.000000 10 H 1.076353 2.973641 4.024848 3.048921 0.000000 11 H 1.074065 2.539482 3.726927 2.424688 1.812471 12 H 2.414452 1.812471 3.048921 4.024848 2.188434 13 H 4.101831 4.247166 2.424688 3.726927 4.441194 14 H 3.466054 3.763870 3.048921 4.024848 3.369511 15 H 2.709703 4.441194 4.024848 3.048921 2.562101 16 H 3.377083 4.948473 3.726927 2.424688 3.763870 11 12 13 14 15 11 H 0.000000 12 H 2.973641 0.000000 13 H 4.948473 3.763870 0.000000 14 H 4.441194 2.562101 1.812471 0.000000 15 H 3.763870 3.369511 2.973641 2.188434 0.000000 16 H 4.247166 4.441194 2.539482 2.973641 1.812471 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 1.206813 1.067211 0.178006 2 6 0 0.000000 1.388372 -0.413149 3 6 0 -1.206813 1.067211 0.178006 4 6 0 -1.206813 -1.067211 0.178006 5 6 0 0.000000 -1.388372 -0.413149 6 6 0 1.206813 -1.067211 0.178006 7 1 0 2.123583 1.269741 -0.343655 8 1 0 0.000000 1.577265 -1.472786 9 1 0 0.000000 -1.577265 -1.472786 10 1 0 1.281050 -1.094217 1.251456 11 1 0 2.123583 -1.269741 -0.343655 12 1 0 1.281050 1.094217 1.251456 13 1 0 -2.123583 1.269741 -0.343655 14 1 0 -1.281050 1.094217 1.251456 15 1 0 -1.281050 -1.094217 1.251456 16 1 0 -2.123583 -1.269741 -0.343655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335185 3.7702095 2.3841557 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 228.9147105045 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) = -231.602752754 A.U. after 8 cycles Convg = 0.9340D-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 0.000750303 -0.000315553 0.000979066 2 6 -0.000850012 0.000319789 0.001063963 3 6 0.000832264 0.000566498 0.000779433 4 6 0.000930666 0.000535765 0.000684043 5 6 0.001095039 -0.000287689 -0.000821539 6 6 0.000848705 -0.000346286 0.000883676 7 1 -0.000000447 0.000098247 0.000611732 8 1 0.000457906 -0.000191209 -0.000656834 9 1 -0.000675336 0.000162725 0.000441713 10 1 -0.001165567 0.000061521 -0.001163914 11 1 0.000612276 -0.000093119 0.000017768 12 1 -0.001110099 0.000044197 -0.001217684 13 1 0.000006610 0.000174195 0.000594543 14 1 -0.001148086 -0.000364617 -0.001125158 15 1 -0.001203555 -0.000347293 -0.001071387 16 1 0.000619334 -0.000017171 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217684 RMS 0.000709415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001616445 RMS 0.000397546 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 0.01420 0.01593 0.02052 0.02056 Eigenvalues --- 0.04135 0.04141 0.05319 0.05532 0.06227 Eigenvalues --- 0.06288 0.06456 0.06656 0.06894 0.07184 Eigenvalues --- 0.07888 0.08087 0.08200 0.08289 0.08698 Eigenvalues --- 0.09843 0.10138 0.15000 0.15021 0.15089 Eigenvalues --- 0.15932 0.19276 0.25145 0.36011 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36367 0.36743 0.37881 0.39347 0.41491 Eigenvalues --- 0.43146 0.450031000.000001000.000001000.00000 Eigenvalues --- 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 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01142 0.00986 -0.00122 0.00000 A5 A6 A7 A8 A9 1 0.00453 -0.00453 -0.00918 0.01142 -0.00986 A10 A11 A12 A13 A14 1 -0.01055 0.01416 0.00122 0.00918 -0.01416 A15 A16 A17 A18 A19 1 0.01055 0.00986 -0.01142 -0.00122 0.00000 A20 A21 A22 A23 A24 1 0.00453 -0.00453 -0.00986 0.01142 0.00122 A25 A26 A27 A28 A29 1 0.00918 0.01055 -0.01416 -0.00918 0.01416 A30 D1 D2 D3 D4 1 -0.01055 -0.08293 -0.08203 -0.08898 -0.08808 D5 D6 D7 D8 D9 1 -0.09706 -0.08293 -0.08898 -0.09616 -0.08203 D10 D11 D12 D13 D14 1 -0.08808 0.20336 0.21106 0.20788 0.20788 D15 D16 D17 D18 D19 1 0.21558 0.21240 0.21106 0.21875 0.21558 D20 D21 D22 D23 D24 1 -0.09706 -0.09616 -0.08898 -0.08808 -0.08293 D25 D26 D27 D28 D29 1 -0.08203 -0.08898 -0.08293 -0.08808 -0.08203 D30 D31 D32 D33 D34 1 -0.09706 -0.09616 0.20336 0.21106 0.20788 D35 D36 D37 D38 D39 1 0.20788 0.21558 0.21240 0.21106 0.21875 D40 D41 D42 1 0.21558 -0.09706 -0.09616 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.00307 0.00000 0.00600 2 R2 0.00418 0.00000 0.00000 0.01420 3 R3 0.00347 0.00000 0.00018 0.01593 4 R4 -0.06456 -0.00307 0.00000 0.02052 5 R5 0.00000 0.00000 -0.00053 0.02056 6 R6 0.57944 0.00000 0.00000 0.04135 7 R7 -0.00418 0.00000 0.00000 0.04141 8 R8 -0.00347 0.00000 0.00000 0.05319 9 R9 -0.06456 0.00307 0.00000 0.05532 10 R10 -0.00347 0.00000 -0.00013 0.06227 11 R11 -0.00418 0.00000 0.00000 0.06288 12 R12 0.06456 -0.00307 0.00000 0.06456 13 R13 0.00000 0.00000 0.00000 0.06656 14 R14 0.00347 0.00000 0.00000 0.06894 15 R15 0.00418 0.00000 0.00076 0.07184 16 R16 -0.57944 0.00000 0.00000 0.07888 17 A1 -0.04580 -0.01142 0.00043 0.08087 18 A2 -0.02040 0.00986 0.00000 0.08200 19 A3 -0.01832 -0.00122 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08698 21 A5 -0.00994 0.00453 0.00000 0.09843 22 A6 0.00994 -0.00453 0.00034 0.10138 23 A7 -0.10818 -0.00918 0.00000 0.15000 24 A8 0.04580 0.01142 0.00000 0.15021 25 A9 0.02040 -0.00986 0.00117 0.15089 26 A10 -0.04640 -0.01055 0.00000 0.15932 27 A11 -0.00887 0.01416 0.00000 0.19276 28 A12 0.01832 0.00122 0.00050 0.25145 29 A13 -0.10818 0.00918 0.00092 0.36011 30 A14 -0.00887 -0.01416 0.00000 0.36028 31 A15 -0.04640 0.01055 0.00000 0.36028 32 A16 0.02040 0.00986 0.00000 0.36028 33 A17 0.04580 -0.01142 0.00000 0.36059 34 A18 0.01832 -0.00122 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00994 0.00453 0.00000 0.36367 37 A21 -0.00994 -0.00453 -0.00297 0.36743 38 A22 -0.02040 -0.00986 0.00106 0.37881 39 A23 -0.04580 0.01142 0.00000 0.39347 40 A24 -0.01832 0.00122 0.00000 0.41491 41 A25 0.10818 0.00918 0.00000 0.43146 42 A26 0.04640 0.01055 -0.00056 0.45003 43 A27 0.00887 -0.01416 0.000001000.00000 44 A28 0.10818 -0.00918 0.000001000.00000 45 A29 0.00887 0.01416 0.000001000.00000 46 A30 0.04640 -0.01055 0.000001000.00000 47 D1 0.16624 -0.08293 0.000001000.00000 48 D2 0.16427 -0.08203 0.000001000.00000 49 D3 -0.01365 -0.08898 0.000001000.00000 50 D4 -0.01563 -0.08808 0.000001000.00000 51 D5 0.05448 -0.09706 0.000001000.00000 52 D6 0.16624 -0.08293 0.000001000.00000 53 D7 -0.01365 -0.08898 0.000001000.00000 54 D8 0.05251 -0.09616 0.000001000.00000 55 D9 0.16427 -0.08203 0.000001000.00000 56 D10 -0.01563 -0.08808 0.000001000.00000 57 D11 0.00000 0.20336 0.000001000.00000 58 D12 0.00057 0.21106 0.000001000.00000 59 D13 0.01178 0.20788 0.000001000.00000 60 D14 -0.01178 0.20788 0.000001000.00000 61 D15 -0.01121 0.21558 0.000001000.00000 62 D16 0.00000 0.21240 0.000001000.00000 63 D17 -0.00057 0.21106 0.000001000.00000 64 D18 0.00000 0.21875 0.000001000.00000 65 D19 0.01121 0.21558 0.000001000.00000 66 D20 -0.05448 -0.09706 0.000001000.00000 67 D21 -0.05251 -0.09616 0.000001000.00000 68 D22 0.01365 -0.08898 0.000001000.00000 69 D23 0.01563 -0.08808 0.000001000.00000 70 D24 -0.16624 -0.08293 0.000001000.00000 71 D25 -0.16427 -0.08203 0.000001000.00000 72 D26 0.01365 -0.08898 0.000001000.00000 73 D27 -0.16624 -0.08293 0.000001000.00000 74 D28 0.01563 -0.08808 0.000001000.00000 75 D29 -0.16427 -0.08203 0.000001000.00000 76 D30 0.05448 -0.09706 0.000001000.00000 77 D31 0.05251 -0.09616 0.000001000.00000 78 D32 0.00000 0.20336 0.000001000.00000 79 D33 0.00057 0.21106 0.000001000.00000 80 D34 0.01178 0.20788 0.000001000.00000 81 D35 -0.01178 0.20788 0.000001000.00000 82 D36 -0.01121 0.21558 0.000001000.00000 83 D37 0.00000 0.21240 0.000001000.00000 84 D38 -0.00057 0.21106 0.000001000.00000 85 D39 0.00000 0.21875 0.000001000.00000 86 D40 0.01121 0.21558 0.000001000.00000 87 D41 -0.05448 -0.09706 0.000001000.00000 88 D42 -0.05251 -0.09616 0.000001000.00000 RFO step: Lambda0=5.997374020D-03 Lambda=-6.73714792D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335537 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 -0.00018 0.00000 -0.00018 -0.00058 2.61040 R2 2.02969 -0.00016 0.00000 -0.00036 -0.00036 2.02933 R3 2.03401 -0.00162 0.00000 -0.00419 -0.00110 2.03291 R4 2.61097 -0.00018 0.00000 -0.00024 -0.00058 2.61040 R5 2.03399 0.00001 0.00000 0.00025 0.00025 2.03424 R6 4.03347 0.00076 0.00000 0.00833 0.00873 4.04220 R7 2.02969 -0.00016 0.00000 -0.00036 -0.00036 2.02933 R8 2.03401 -0.00162 0.00000 -0.00419 -0.00110 2.03291 R9 2.61097 -0.00018 0.00000 -0.00018 -0.00058 2.61040 R10 2.03401 -0.00162 0.00000 -0.00419 -0.00110 2.03291 R11 2.02969 -0.00016 0.00000 -0.00036 -0.00036 2.02933 R12 2.61097 -0.00018 0.00000 -0.00024 -0.00058 2.61040 R13 2.03399 0.00001 0.00000 0.00025 0.00025 2.03424 R14 2.03401 -0.00162 0.00000 -0.00419 -0.00110 2.03291 R15 2.02969 -0.00016 0.00000 -0.00036 -0.00036 2.02933 R16 4.03347 0.00076 0.00000 0.00833 0.00873 4.04220 A1 2.08736 -0.00005 0.00000 0.00082 0.00074 2.08810 A2 2.07272 0.00012 0.00000 0.00205 0.00019 2.07291 A3 2.00510 -0.00021 0.00000 -0.00242 0.00030 2.00540 A4 2.12447 -0.00017 0.00000 -0.00245 -0.00131 2.12317 A5 2.05106 0.00004 0.00000 0.00076 0.00010 2.05116 A6 2.05106 0.00004 0.00000 0.00068 0.00010 2.05116 A7 1.80539 0.00008 0.00000 -0.00144 -0.00141 1.80397 A8 2.08736 -0.00005 0.00000 0.00103 0.00074 2.08810 A9 2.07272 0.00012 0.00000 0.00188 0.00019 2.07291 A10 1.76050 0.00020 0.00000 -0.00005 -0.00042 1.76007 A11 1.59589 -0.00002 0.00000 0.00042 -0.00058 1.59531 A12 2.00510 -0.00021 0.00000 -0.00240 0.00030 2.00540 A13 1.80539 0.00008 0.00000 -0.00128 -0.00141 1.80397 A14 1.59589 -0.00002 0.00000 0.00017 -0.00058 1.59531 A15 1.76050 0.00020 0.00000 0.00014 -0.00042 1.76007 A16 2.07272 0.00012 0.00000 0.00205 0.00019 2.07291 A17 2.08736 -0.00005 0.00000 0.00082 0.00074 2.08810 A18 2.00510 -0.00021 0.00000 -0.00242 0.00030 2.00540 A19 2.12447 -0.00017 0.00000 -0.00245 -0.00131 2.12317 A20 2.05106 0.00004 0.00000 0.00076 0.00010 2.05116 A21 2.05106 0.00004 0.00000 0.00068 0.00010 2.05116 A22 2.07272 0.00012 0.00000 0.00188 0.00019 2.07291 A23 2.08736 -0.00005 0.00000 0.00103 0.00074 2.08810 A24 2.00510 -0.00021 0.00000 -0.00240 0.00030 2.00540 A25 1.80539 0.00008 0.00000 -0.00128 -0.00141 1.80397 A26 1.76050 0.00020 0.00000 0.00014 -0.00042 1.76007 A27 1.59589 -0.00002 0.00000 0.00017 -0.00058 1.59531 A28 1.80539 0.00008 0.00000 -0.00144 -0.00141 1.80397 A29 1.59589 -0.00002 0.00000 0.00042 -0.00058 1.59531 A30 1.76050 0.00020 0.00000 -0.00005 -0.00042 1.76007 D1 3.06542 0.00022 0.00000 0.00304 0.00252 3.06795 D2 0.28786 0.00046 0.00000 0.00601 0.00588 0.29373 D3 -0.60434 -0.00013 0.00000 0.00326 0.00516 -0.59919 D4 2.90127 0.00012 0.00000 0.00623 0.00851 2.90978 D5 -1.12774 0.00007 0.00000 -0.00508 -0.00369 -1.13142 D6 -3.06542 -0.00022 0.00000 -0.00450 -0.00252 -3.06795 D7 0.60434 0.00013 0.00000 -0.00482 -0.00516 0.59919 D8 1.64983 -0.00018 0.00000 -0.00803 -0.00704 1.64279 D9 -0.28786 -0.00046 0.00000 -0.00745 -0.00588 -0.29373 D10 -2.90127 -0.00012 0.00000 -0.00778 -0.00851 -2.90978 D11 0.00000 0.00000 0.00000 0.00179 0.00000 0.00000 D12 2.09534 0.00013 0.00000 0.00376 -0.00021 2.09513 D13 -2.16877 -0.00007 0.00000 0.00133 -0.00008 -2.16885 D14 2.16877 0.00007 0.00000 0.00233 0.00008 2.16885 D15 -2.01908 0.00020 0.00000 0.00430 -0.00013 -2.01920 D16 0.00000 0.00000 0.00000 0.00187 0.00000 0.00000 D17 -2.09534 -0.00013 0.00000 -0.00004 0.00021 -2.09513 D18 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 D19 2.01908 -0.00020 0.00000 -0.00050 0.00013 2.01920 D20 1.12774 -0.00007 0.00000 0.00337 0.00369 1.13142 D21 -1.64983 0.00018 0.00000 0.00634 0.00704 -1.64279 D22 -0.60434 -0.00013 0.00000 0.00326 0.00516 -0.59919 D23 2.90127 0.00012 0.00000 0.00623 0.00851 2.90978 D24 3.06542 0.00022 0.00000 0.00304 0.00252 3.06795 D25 0.28786 0.00046 0.00000 0.00601 0.00588 0.29373 D26 0.60434 0.00013 0.00000 -0.00482 -0.00516 0.59919 D27 -3.06542 -0.00022 0.00000 -0.00450 -0.00252 -3.06795 D28 -2.90127 -0.00012 0.00000 -0.00778 -0.00851 -2.90978 D29 -0.28786 -0.00046 0.00000 -0.00745 -0.00588 -0.29373 D30 1.12774 -0.00007 0.00000 0.00337 0.00369 1.13142 D31 -1.64983 0.00018 0.00000 0.00634 0.00704 -1.64279 D32 0.00000 0.00000 0.00000 0.00179 0.00000 0.00000 D33 -2.09534 -0.00013 0.00000 -0.00004 0.00021 -2.09513 D34 2.16877 0.00007 0.00000 0.00233 0.00008 2.16885 D35 -2.16877 -0.00007 0.00000 0.00133 -0.00008 -2.16885 D36 2.01908 -0.00020 0.00000 -0.00050 0.00013 2.01920 D37 0.00000 0.00000 0.00000 0.00187 0.00000 0.00000 D38 2.09534 0.00013 0.00000 0.00376 -0.00021 2.09513 D39 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 D40 -2.01908 0.00020 0.00000 0.00430 -0.00013 -2.01920 D41 -1.12774 0.00007 0.00000 -0.00508 -0.00369 -1.13142 D42 1.64983 -0.00018 0.00000 -0.00803 -0.00704 1.64279 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.013335 0.001800 NO RMS Displacement 0.002863 0.001200 NO Predicted change in Energy=-2.192108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.665359 3.324448 0.194565 2 6 0 1.913175 2.167757 0.261268 3 6 0 2.447636 0.981341 0.724876 4 6 0 3.946275 0.513287 -0.727881 5 6 0 3.859072 1.560015 -1.625054 6 6 0 4.163998 2.856393 -1.258193 7 1 0 2.238389 4.211605 -0.234220 8 1 0 1.034833 2.109144 -0.358313 9 1 0 3.235410 1.421861 -2.491518 10 1 0 4.948491 3.020486 -0.540610 11 1 0 4.020145 3.655127 -1.961426 12 1 0 3.412909 3.500078 0.947959 13 1 0 1.855047 0.086132 0.699492 14 1 0 3.182109 1.016239 1.510122 15 1 0 4.717691 0.536646 0.021553 16 1 0 3.636803 -0.470346 -1.027714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381363 0.000000 3 C 2.412215 1.381363 0.000000 4 C 3.224016 2.801640 2.139041 0.000000 5 C 2.801640 2.777423 2.801640 1.381363 0.000000 6 C 2.139041 2.801640 3.224016 2.412215 1.381363 7 H 1.073874 2.128047 3.376129 4.103429 3.404697 8 H 2.107427 1.076476 2.107427 3.340634 3.143644 9 H 3.340634 3.143644 3.340634 2.107427 1.076476 10 H 2.417761 3.253198 3.466099 2.706576 2.120336 11 H 2.567701 3.404697 4.103429 3.376129 2.128047 12 H 1.075769 2.120336 2.706576 3.466099 3.253198 13 H 3.376129 2.128047 1.073874 2.567701 3.404697 14 H 2.706576 2.120336 1.075769 2.417761 3.253198 15 H 3.466099 3.253198 2.417761 1.075769 2.120336 16 H 4.103429 3.404697 2.567701 1.073874 2.128047 6 7 8 9 10 6 C 0.000000 7 H 2.567701 0.000000 8 H 3.340634 2.425754 0.000000 9 H 2.107427 3.724529 3.140933 0.000000 10 H 1.075769 2.976120 4.022498 3.048981 0.000000 11 H 1.073874 2.543140 3.724529 2.425754 1.811991 12 H 2.417761 1.811991 3.048981 4.022498 2.191770 13 H 4.103429 4.247151 2.425754 3.724529 4.440459 14 H 3.466099 3.760811 3.048981 4.022498 3.367879 15 H 2.706576 4.440459 4.022498 3.048981 2.557099 16 H 3.376129 4.950339 3.724529 2.425754 3.760811 11 12 13 14 15 11 H 0.000000 12 H 2.976120 0.000000 13 H 4.950339 3.760811 0.000000 14 H 4.440459 2.557099 1.811991 0.000000 15 H 3.760811 3.367879 2.976120 2.191770 0.000000 16 H 4.247151 4.440459 2.543140 2.976120 1.811991 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 1.206108 1.069521 0.178526 2 6 0 0.000000 1.388711 -0.414421 3 6 0 -1.206108 1.069521 0.178526 4 6 0 -1.206108 -1.069521 0.178526 5 6 0 0.000000 -1.388711 -0.414421 6 6 0 1.206108 -1.069521 0.178526 7 1 0 2.123576 1.271570 -0.341700 8 1 0 0.000000 1.570467 -1.475442 9 1 0 0.000000 -1.570467 -1.475442 10 1 0 1.278549 -1.095885 1.251529 11 1 0 2.123576 -1.271570 -0.341700 12 1 0 1.278549 1.095885 1.251529 13 1 0 -2.123576 1.271570 -0.341700 14 1 0 -1.278549 1.095885 1.251529 15 1 0 -1.278549 -1.095885 1.251529 16 1 0 -2.123576 -1.271570 -0.341700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360577 3.7619305 2.3825582 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 228.8693933048 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) = -231.602780358 A.U. after 8 cycles Convg = 0.9060D-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 0.000690226 -0.000234552 0.000467278 2 6 -0.000486330 0.000191999 0.000648652 3 6 0.000738652 0.000286601 0.000349326 4 6 0.000433820 0.000381806 0.000644825 5 6 0.000667273 -0.000168294 -0.000469632 6 6 0.000385394 -0.000139347 0.000762777 7 1 -0.000001452 0.000175982 0.000455647 8 1 0.000324204 -0.000090499 -0.000266755 9 1 -0.000275680 0.000096856 0.000314763 10 1 -0.000816942 0.000126295 -0.000918082 11 1 0.000487552 0.000023256 -0.000018386 12 1 -0.000849916 0.000136593 -0.000886118 13 1 -0.000014203 0.000038754 0.000486705 14 1 -0.000895185 -0.000350589 -0.000775855 15 1 -0.000862212 -0.000360887 -0.000807819 16 1 0.000474801 -0.000113972 0.000012673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918082 RMS 0.000496141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001188880 RMS 0.000287909 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 0.01424 0.01575 0.02055 0.02173 Eigenvalues --- 0.04134 0.04143 0.05316 0.05535 0.06292 Eigenvalues --- 0.06301 0.06455 0.06646 0.06893 0.07191 Eigenvalues --- 0.07888 0.08034 0.08195 0.08285 0.08695 Eigenvalues --- 0.09830 0.10245 0.14981 0.15003 0.15083 Eigenvalues --- 0.15910 0.19255 0.24647 0.36009 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36367 0.36741 0.37882 0.39355 0.41487 Eigenvalues --- 0.43150 0.449631000.000001000.000001000.00000 Eigenvalues --- 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 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01143 0.00987 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00458 -0.00458 -0.00923 0.01143 -0.00987 A10 A11 A12 A13 A14 1 -0.01056 0.01418 0.00123 0.00923 -0.01418 A15 A16 A17 A18 A19 1 0.01056 0.00987 -0.01143 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00458 -0.00458 -0.00987 0.01143 0.00123 A25 A26 A27 A28 A29 1 0.00923 0.01056 -0.01418 -0.00923 0.01418 A30 D1 D2 D3 D4 1 -0.01056 -0.08279 -0.08187 -0.08890 -0.08798 D5 D6 D7 D8 D9 1 -0.09699 -0.08279 -0.08890 -0.09608 -0.08187 D10 D11 D12 D13 D14 1 -0.08798 0.20340 0.21111 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21564 0.21246 0.21111 0.21882 0.21564 D20 D21 D22 D23 D24 1 -0.09699 -0.09608 -0.08890 -0.08798 -0.08279 D25 D26 D27 D28 D29 1 -0.08187 -0.08890 -0.08279 -0.08798 -0.08187 D30 D31 D32 D33 D34 1 -0.09699 -0.09608 0.20340 0.21111 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21564 0.21246 0.21111 0.21882 D40 D41 D42 1 0.21564 -0.09699 -0.09608 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.00308 0.00000 0.00599 2 R2 0.00418 0.00000 0.00000 0.01424 3 R3 0.00347 0.00000 0.00029 0.01575 4 R4 -0.06460 -0.00308 0.00000 0.02055 5 R5 0.00000 0.00000 -0.00011 0.02173 6 R6 0.57932 0.00000 0.00000 0.04134 7 R7 -0.00418 0.00000 0.00000 0.04143 8 R8 -0.00347 0.00000 0.00000 0.05316 9 R9 -0.06460 0.00308 0.00000 0.05535 10 R10 -0.00347 0.00000 0.00000 0.06292 11 R11 -0.00418 0.00000 -0.00023 0.06301 12 R12 0.06460 -0.00308 0.00000 0.06455 13 R13 0.00000 0.00000 0.00000 0.06646 14 R14 0.00347 0.00000 0.00000 0.06893 15 R15 0.00418 0.00000 -0.00066 0.07191 16 R16 -0.57932 0.00000 0.00000 0.07888 17 A1 -0.04563 -0.01143 0.00037 0.08034 18 A2 -0.02022 0.00987 0.00000 0.08195 19 A3 -0.01821 -0.00123 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08695 21 A5 -0.00996 0.00458 0.00000 0.09830 22 A6 0.00996 -0.00458 -0.00001 0.10245 23 A7 -0.10817 -0.00923 0.00000 0.14981 24 A8 0.04563 0.01143 0.00000 0.15003 25 A9 0.02022 -0.00987 0.00052 0.15083 26 A10 -0.04624 -0.01056 0.00000 0.15910 27 A11 -0.00896 0.01418 0.00000 0.19255 28 A12 0.01821 0.00123 0.00075 0.24647 29 A13 -0.10817 0.00923 0.00086 0.36009 30 A14 -0.00896 -0.01418 0.00000 0.36028 31 A15 -0.04624 0.01056 0.00000 0.36028 32 A16 0.02022 0.00987 0.00000 0.36028 33 A17 0.04563 -0.01143 0.00000 0.36059 34 A18 0.01821 -0.00123 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00996 0.00458 0.00000 0.36367 37 A21 -0.00996 -0.00458 -0.00212 0.36741 38 A22 -0.02022 -0.00987 0.00070 0.37882 39 A23 -0.04563 0.01143 0.00000 0.39355 40 A24 -0.01821 0.00123 0.00000 0.41487 41 A25 0.10817 0.00923 0.00000 0.43150 42 A26 0.04624 0.01056 -0.00005 0.44963 43 A27 0.00896 -0.01418 0.000001000.00000 44 A28 0.10817 -0.00923 0.000001000.00000 45 A29 0.00896 0.01418 0.000001000.00000 46 A30 0.04624 -0.01056 0.000001000.00000 47 D1 0.16637 -0.08279 0.000001000.00000 48 D2 0.16438 -0.08187 0.000001000.00000 49 D3 -0.01362 -0.08890 0.000001000.00000 50 D4 -0.01562 -0.08798 0.000001000.00000 51 D5 0.05466 -0.09699 0.000001000.00000 52 D6 0.16637 -0.08279 0.000001000.00000 53 D7 -0.01362 -0.08890 0.000001000.00000 54 D8 0.05266 -0.09608 0.000001000.00000 55 D9 0.16438 -0.08187 0.000001000.00000 56 D10 -0.01562 -0.08798 0.000001000.00000 57 D11 0.00000 0.20340 0.000001000.00000 58 D12 0.00055 0.21111 0.000001000.00000 59 D13 0.01169 0.20793 0.000001000.00000 60 D14 -0.01169 0.20793 0.000001000.00000 61 D15 -0.01114 0.21564 0.000001000.00000 62 D16 0.00000 0.21246 0.000001000.00000 63 D17 -0.00055 0.21111 0.000001000.00000 64 D18 0.00000 0.21882 0.000001000.00000 65 D19 0.01114 0.21564 0.000001000.00000 66 D20 -0.05466 -0.09699 0.000001000.00000 67 D21 -0.05266 -0.09608 0.000001000.00000 68 D22 0.01362 -0.08890 0.000001000.00000 69 D23 0.01562 -0.08798 0.000001000.00000 70 D24 -0.16637 -0.08279 0.000001000.00000 71 D25 -0.16438 -0.08187 0.000001000.00000 72 D26 0.01362 -0.08890 0.000001000.00000 73 D27 -0.16637 -0.08279 0.000001000.00000 74 D28 0.01562 -0.08798 0.000001000.00000 75 D29 -0.16438 -0.08187 0.000001000.00000 76 D30 0.05466 -0.09699 0.000001000.00000 77 D31 0.05266 -0.09608 0.000001000.00000 78 D32 0.00000 0.20340 0.000001000.00000 79 D33 0.00055 0.21111 0.000001000.00000 80 D34 0.01169 0.20793 0.000001000.00000 81 D35 -0.01169 0.20793 0.000001000.00000 82 D36 -0.01114 0.21564 0.000001000.00000 83 D37 0.00000 0.21246 0.000001000.00000 84 D38 -0.00055 0.21111 0.000001000.00000 85 D39 0.00000 0.21882 0.000001000.00000 86 D40 0.01114 0.21564 0.000001000.00000 87 D41 -0.05466 -0.09699 0.000001000.00000 88 D42 -0.05266 -0.09608 0.000001000.00000 RFO step: Lambda0=5.991902460D-03 Lambda=-3.42421448D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226882 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 0.00006 0.00000 0.00030 0.00008 2.61048 R2 2.02933 -0.00004 0.00000 -0.00006 -0.00006 2.02927 R3 2.03291 -0.00119 0.00000 -0.00317 -0.00146 2.03145 R4 2.61040 0.00006 0.00000 0.00027 0.00008 2.61048 R5 2.03424 -0.00011 0.00000 -0.00015 -0.00015 2.03410 R6 4.04220 0.00035 0.00000 0.00413 0.00435 4.04656 R7 2.02933 -0.00004 0.00000 -0.00006 -0.00006 2.02927 R8 2.03291 -0.00119 0.00000 -0.00317 -0.00146 2.03145 R9 2.61040 0.00006 0.00000 0.00030 0.00008 2.61048 R10 2.03291 -0.00119 0.00000 -0.00317 -0.00146 2.03145 R11 2.02933 -0.00004 0.00000 -0.00006 -0.00006 2.02927 R12 2.61040 0.00006 0.00000 0.00027 0.00008 2.61048 R13 2.03424 -0.00011 0.00000 -0.00015 -0.00015 2.03410 R14 2.03291 -0.00119 0.00000 -0.00317 -0.00146 2.03145 R15 2.02933 -0.00004 0.00000 -0.00006 -0.00006 2.02927 R16 4.04220 0.00035 0.00000 0.00413 0.00435 4.04656 A1 2.08810 -0.00002 0.00000 0.00076 0.00072 2.08882 A2 2.07291 0.00012 0.00000 0.00172 0.00069 2.07360 A3 2.00540 -0.00021 0.00000 -0.00269 -0.00118 2.00422 A4 2.12317 0.00019 0.00000 0.00038 0.00102 2.12419 A5 2.05116 -0.00011 0.00000 -0.00060 -0.00097 2.05019 A6 2.05116 -0.00011 0.00000 -0.00065 -0.00097 2.05019 A7 1.80397 0.00000 0.00000 -0.00103 -0.00101 1.80297 A8 2.08810 -0.00002 0.00000 0.00087 0.00072 2.08882 A9 2.07291 0.00012 0.00000 0.00163 0.00069 2.07360 A10 1.76007 0.00022 0.00000 0.00120 0.00099 1.76106 A11 1.59531 -0.00002 0.00000 0.00004 -0.00052 1.59479 A12 2.00540 -0.00021 0.00000 -0.00268 -0.00118 2.00422 A13 1.80397 0.00000 0.00000 -0.00094 -0.00101 1.80297 A14 1.59531 -0.00002 0.00000 -0.00010 -0.00052 1.59479 A15 1.76007 0.00022 0.00000 0.00130 0.00099 1.76106 A16 2.07291 0.00012 0.00000 0.00172 0.00069 2.07360 A17 2.08810 -0.00002 0.00000 0.00076 0.00072 2.08882 A18 2.00540 -0.00021 0.00000 -0.00269 -0.00118 2.00422 A19 2.12317 0.00019 0.00000 0.00038 0.00102 2.12419 A20 2.05116 -0.00011 0.00000 -0.00060 -0.00097 2.05019 A21 2.05116 -0.00011 0.00000 -0.00065 -0.00097 2.05019 A22 2.07291 0.00012 0.00000 0.00163 0.00069 2.07360 A23 2.08810 -0.00002 0.00000 0.00087 0.00072 2.08882 A24 2.00540 -0.00021 0.00000 -0.00268 -0.00118 2.00422 A25 1.80397 0.00000 0.00000 -0.00094 -0.00101 1.80297 A26 1.76007 0.00022 0.00000 0.00130 0.00099 1.76106 A27 1.59531 -0.00002 0.00000 -0.00010 -0.00052 1.59479 A28 1.80397 0.00000 0.00000 -0.00103 -0.00101 1.80297 A29 1.59531 -0.00002 0.00000 0.00004 -0.00052 1.59479 A30 1.76007 0.00022 0.00000 0.00120 0.00099 1.76106 D1 3.06795 0.00016 0.00000 0.00269 0.00241 3.07035 D2 0.29373 0.00030 0.00000 0.00548 0.00541 0.29915 D3 -0.59919 -0.00012 0.00000 0.00148 0.00253 -0.59665 D4 2.90978 0.00002 0.00000 0.00427 0.00554 2.91532 D5 -1.13142 0.00010 0.00000 -0.00232 -0.00154 -1.13297 D6 -3.06795 -0.00016 0.00000 -0.00350 -0.00241 -3.07035 D7 0.59919 0.00012 0.00000 -0.00235 -0.00253 0.59665 D8 1.64279 -0.00004 0.00000 -0.00510 -0.00455 1.63824 D9 -0.29373 -0.00030 0.00000 -0.00629 -0.00541 -0.29915 D10 -2.90978 -0.00002 0.00000 -0.00513 -0.00554 -2.91532 D11 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 D12 2.09513 0.00012 0.00000 0.00261 0.00040 2.09553 D13 -2.16885 -0.00007 0.00000 -0.00002 -0.00080 -2.16966 D14 2.16885 0.00007 0.00000 0.00205 0.00080 2.16966 D15 -2.01920 0.00019 0.00000 0.00366 0.00120 -2.01800 D16 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 D17 -2.09513 -0.00012 0.00000 -0.00054 -0.00040 -2.09553 D18 0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 D19 2.01920 -0.00019 0.00000 -0.00155 -0.00120 2.01800 D20 1.13142 -0.00010 0.00000 0.00137 0.00154 1.13297 D21 -1.64279 0.00004 0.00000 0.00416 0.00455 -1.63824 D22 -0.59919 -0.00012 0.00000 0.00148 0.00253 -0.59665 D23 2.90978 0.00002 0.00000 0.00427 0.00554 2.91532 D24 3.06795 0.00016 0.00000 0.00269 0.00241 3.07035 D25 0.29373 0.00030 0.00000 0.00548 0.00541 0.29915 D26 0.59919 0.00012 0.00000 -0.00235 -0.00253 0.59665 D27 -3.06795 -0.00016 0.00000 -0.00350 -0.00241 -3.07035 D28 -2.90978 -0.00002 0.00000 -0.00513 -0.00554 -2.91532 D29 -0.29373 -0.00030 0.00000 -0.00629 -0.00541 -0.29915 D30 1.13142 -0.00010 0.00000 0.00137 0.00154 1.13297 D31 -1.64279 0.00004 0.00000 0.00416 0.00455 -1.63824 D32 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 D33 -2.09513 -0.00012 0.00000 -0.00054 -0.00040 -2.09553 D34 2.16885 0.00007 0.00000 0.00205 0.00080 2.16966 D35 -2.16885 -0.00007 0.00000 -0.00002 -0.00080 -2.16966 D36 2.01920 -0.00019 0.00000 -0.00155 -0.00120 2.01800 D37 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 D38 2.09513 0.00012 0.00000 0.00261 0.00040 2.09553 D39 0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 D40 -2.01920 0.00019 0.00000 0.00366 0.00120 -2.01800 D41 -1.13142 0.00010 0.00000 -0.00232 -0.00154 -1.13297 D42 1.64279 -0.00004 0.00000 -0.00510 -0.00455 1.63824 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.007956 0.001800 NO RMS Displacement 0.001900 0.001200 NO Predicted change in Energy=-1.350430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664492 3.325058 0.195170 2 6 0 1.913180 2.167698 0.261011 3 6 0 2.446701 0.981211 0.725649 4 6 0 3.946954 0.512652 -0.728672 5 6 0 3.858809 1.560040 -1.625051 6 6 0 4.164745 2.856499 -1.259152 7 1 0 2.237352 4.212678 -0.232410 8 1 0 1.037731 2.107948 -0.362407 9 1 0 3.231200 1.422885 -2.488722 10 1 0 4.948318 3.021108 -0.541836 11 1 0 4.022177 3.655242 -1.962591 12 1 0 3.411931 3.500952 0.947514 13 1 0 1.853912 0.086134 0.701545 14 1 0 3.180976 1.015445 1.510055 15 1 0 4.717363 0.535601 0.020705 16 1 0 3.638737 -0.471302 -1.028637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381407 0.000000 3 C 2.412978 1.381407 0.000000 4 C 3.226115 2.802657 2.141345 0.000000 5 C 2.802657 2.777039 2.802657 1.381407 0.000000 6 C 2.141345 2.802657 3.226115 2.412978 1.381407 7 H 1.073845 2.128495 3.376993 4.105996 3.406620 8 H 2.106799 1.076398 2.106799 3.338068 3.138941 9 H 3.338068 3.138941 3.338068 2.106799 1.076398 10 H 2.418971 3.253449 3.467822 2.707395 2.120166 11 H 2.570654 3.406620 4.105996 3.376993 2.128495 12 H 1.074999 2.120166 2.707395 3.467822 3.253449 13 H 3.376993 2.128495 1.073845 2.570654 3.406620 14 H 2.707395 2.120166 1.074999 2.418971 3.253449 15 H 3.467822 3.253449 2.418971 1.074999 2.120166 16 H 4.105996 3.406620 2.570654 1.073845 2.128495 6 7 8 9 10 6 C 0.000000 7 H 2.570654 0.000000 8 H 3.338068 2.426083 0.000000 9 H 2.106799 3.723120 3.130788 0.000000 10 H 1.074999 2.977401 4.019794 3.048471 0.000000 11 H 1.073845 2.547521 3.723120 2.426083 1.810637 12 H 2.418971 1.810637 3.048471 4.019794 2.192920 13 H 4.105996 4.248254 2.426083 3.723120 4.442456 14 H 3.467822 3.761503 3.048471 4.019794 3.369931 15 H 2.707395 4.442456 4.019794 3.048471 2.558816 16 H 3.376993 4.953537 3.723120 2.426083 3.761503 11 12 13 14 15 11 H 0.000000 12 H 2.977401 0.000000 13 H 4.953537 3.761503 0.000000 14 H 4.442456 2.558816 1.810637 0.000000 15 H 3.761503 3.369931 2.977401 2.192920 0.000000 16 H 4.248254 4.442456 2.547521 2.977401 1.810637 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 1.206489 1.070672 0.178575 2 6 0 0.000000 1.388519 -0.414421 3 6 0 -1.206489 1.070672 0.178575 4 6 0 -1.206489 -1.070672 0.178575 5 6 0 0.000000 -1.388519 -0.414421 6 6 0 1.206489 -1.070672 0.178575 7 1 0 2.124127 1.273761 -0.340884 8 1 0 0.000000 1.565394 -1.476187 9 1 0 0.000000 -1.565394 -1.476187 10 1 0 1.279408 -1.096460 1.250788 11 1 0 2.124127 -1.273761 -0.340884 12 1 0 1.279408 1.096460 1.250788 13 1 0 -2.124127 1.273761 -0.340884 14 1 0 -1.279408 1.096460 1.250788 15 1 0 -1.279408 -1.096460 1.250788 16 1 0 -2.124127 -1.273761 -0.340884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336963 3.7592276 2.3807234 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 228.8259125094 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) = -231.602794960 A.U. after 8 cycles Convg = 0.5376D-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 0.000487529 -0.000406742 0.000155535 2 6 -0.000311081 0.000121222 0.000407885 3 6 0.000557079 0.000341739 -0.000013868 4 6 0.000101769 0.000483942 0.000427502 5 6 0.000419648 -0.000106999 -0.000300472 6 6 0.000032219 -0.000264539 0.000596905 7 1 -0.000041064 0.000085638 0.000250251 8 1 0.000078482 -0.000022476 -0.000067087 9 1 -0.000069300 0.000023679 0.000076171 10 1 -0.000362774 0.000100767 -0.000520589 11 1 0.000263661 -0.000009533 -0.000045144 12 1 -0.000471161 0.000134619 -0.000415521 13 1 -0.000045479 0.000038116 0.000261007 14 1 -0.000503579 -0.000214262 -0.000336559 15 1 -0.000395193 -0.000248114 -0.000441628 16 1 0.000259245 -0.000057056 -0.000034388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596905 RMS 0.000296681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000596372 RMS 0.000154997 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 --- 0.00599 0.01426 0.01635 0.02057 0.02569 Eigenvalues --- 0.04127 0.04143 0.05312 0.05536 0.06196 Eigenvalues --- 0.06295 0.06456 0.06640 0.06893 0.07137 Eigenvalues --- 0.07860 0.07882 0.08189 0.08282 0.08696 Eigenvalues --- 0.09824 0.10254 0.14099 0.14969 0.14991 Eigenvalues --- 0.15893 0.19253 0.22725 0.36016 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36367 0.36745 0.37817 0.39355 0.41489 Eigenvalues --- 0.43154 0.447231000.000001000.000001000.00000 Eigenvalues --- 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 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01143 0.00989 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00461 -0.00461 -0.00922 0.01143 -0.00989 A10 A11 A12 A13 A14 1 -0.01057 0.01419 0.00123 0.00922 -0.01419 A15 A16 A17 A18 A19 1 0.01057 0.00989 -0.01143 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00461 -0.00461 -0.00989 0.01143 0.00123 A25 A26 A27 A28 A29 1 0.00922 0.01057 -0.01419 -0.00922 0.01419 A30 D1 D2 D3 D4 1 -0.01057 -0.08279 -0.08186 -0.08888 -0.08795 D5 D6 D7 D8 D9 1 -0.09701 -0.08279 -0.08888 -0.09608 -0.08186 D10 D11 D12 D13 D14 1 -0.08795 0.20339 0.21112 0.20792 0.20792 D15 D16 D17 D18 D19 1 0.21565 0.21245 0.21112 0.21885 0.21565 D20 D21 D22 D23 D24 1 -0.09701 -0.09608 -0.08888 -0.08795 -0.08279 D25 D26 D27 D28 D29 1 -0.08186 -0.08888 -0.08279 -0.08795 -0.08186 D30 D31 D32 D33 D34 1 -0.09701 -0.09608 0.20339 0.21112 0.20792 D35 D36 D37 D38 D39 1 0.20792 0.21565 0.21245 0.21112 0.21885 D40 D41 D42 1 0.21565 -0.09701 -0.09608 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00308 0.00000 0.00599 2 R2 0.00418 0.00000 0.00000 0.01426 3 R3 0.00347 0.00000 0.00009 0.01635 4 R4 -0.06461 -0.00308 0.00000 0.02057 5 R5 0.00000 0.00000 -0.00007 0.02569 6 R6 0.57931 0.00000 0.00000 0.04127 7 R7 -0.00418 0.00000 0.00000 0.04143 8 R8 -0.00347 0.00000 0.00000 0.05312 9 R9 -0.06461 0.00308 0.00000 0.05536 10 R10 -0.00347 0.00000 -0.00015 0.06196 11 R11 -0.00418 0.00000 0.00000 0.06295 12 R12 0.06461 -0.00308 0.00000 0.06456 13 R13 0.00000 0.00000 0.00000 0.06640 14 R14 0.00347 0.00000 0.00000 0.06893 15 R15 0.00418 0.00000 -0.00043 0.07137 16 R16 -0.57931 0.00000 -0.00023 0.07860 17 A1 -0.04564 -0.01143 0.00000 0.07882 18 A2 -0.02014 0.00989 0.00000 0.08189 19 A3 -0.01816 -0.00123 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08696 21 A5 -0.00993 0.00461 0.00000 0.09824 22 A6 0.00993 -0.00461 -0.00003 0.10254 23 A7 -0.10817 -0.00922 0.00054 0.14099 24 A8 0.04564 0.01143 0.00000 0.14969 25 A9 0.02014 -0.00989 0.00000 0.14991 26 A10 -0.04619 -0.01057 0.00000 0.15893 27 A11 -0.00889 0.01419 0.00000 0.19253 28 A12 0.01816 0.00123 0.00011 0.22725 29 A13 -0.10817 0.00922 0.00041 0.36016 30 A14 -0.00889 -0.01419 0.00000 0.36028 31 A15 -0.04619 0.01057 0.00000 0.36028 32 A16 0.02014 0.00989 0.00000 0.36028 33 A17 0.04564 -0.01143 0.00000 0.36059 34 A18 0.01816 -0.00123 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00993 0.00461 0.00000 0.36367 37 A21 -0.00993 -0.00461 -0.00092 0.36745 38 A22 -0.02014 -0.00989 0.00066 0.37817 39 A23 -0.04564 0.01143 0.00000 0.39355 40 A24 -0.01816 0.00123 0.00000 0.41489 41 A25 0.10817 0.00922 0.00000 0.43154 42 A26 0.04619 0.01057 -0.00028 0.44723 43 A27 0.00889 -0.01419 0.000001000.00000 44 A28 0.10817 -0.00922 0.000001000.00000 45 A29 0.00889 0.01419 0.000001000.00000 46 A30 0.04619 -0.01057 0.000001000.00000 47 D1 0.16640 -0.08279 0.000001000.00000 48 D2 0.16440 -0.08186 0.000001000.00000 49 D3 -0.01366 -0.08888 0.000001000.00000 50 D4 -0.01567 -0.08795 0.000001000.00000 51 D5 0.05463 -0.09701 0.000001000.00000 52 D6 0.16640 -0.08279 0.000001000.00000 53 D7 -0.01366 -0.08888 0.000001000.00000 54 D8 0.05263 -0.09608 0.000001000.00000 55 D9 0.16440 -0.08186 0.000001000.00000 56 D10 -0.01567 -0.08795 0.000001000.00000 57 D11 0.00000 0.20339 0.000001000.00000 58 D12 0.00060 0.21112 0.000001000.00000 59 D13 0.01173 0.20792 0.000001000.00000 60 D14 -0.01173 0.20792 0.000001000.00000 61 D15 -0.01113 0.21565 0.000001000.00000 62 D16 0.00000 0.21245 0.000001000.00000 63 D17 -0.00060 0.21112 0.000001000.00000 64 D18 0.00000 0.21885 0.000001000.00000 65 D19 0.01113 0.21565 0.000001000.00000 66 D20 -0.05463 -0.09701 0.000001000.00000 67 D21 -0.05263 -0.09608 0.000001000.00000 68 D22 0.01366 -0.08888 0.000001000.00000 69 D23 0.01567 -0.08795 0.000001000.00000 70 D24 -0.16640 -0.08279 0.000001000.00000 71 D25 -0.16440 -0.08186 0.000001000.00000 72 D26 0.01366 -0.08888 0.000001000.00000 73 D27 -0.16640 -0.08279 0.000001000.00000 74 D28 0.01567 -0.08795 0.000001000.00000 75 D29 -0.16440 -0.08186 0.000001000.00000 76 D30 0.05463 -0.09701 0.000001000.00000 77 D31 0.05263 -0.09608 0.000001000.00000 78 D32 0.00000 0.20339 0.000001000.00000 79 D33 0.00060 0.21112 0.000001000.00000 80 D34 0.01173 0.20792 0.000001000.00000 81 D35 -0.01173 0.20792 0.000001000.00000 82 D36 -0.01113 0.21565 0.000001000.00000 83 D37 0.00000 0.21245 0.000001000.00000 84 D38 -0.00060 0.21112 0.000001000.00000 85 D39 0.00000 0.21885 0.000001000.00000 86 D40 0.01113 0.21565 0.000001000.00000 87 D41 -0.05463 -0.09701 0.000001000.00000 88 D42 -0.05263 -0.09608 0.000001000.00000 RFO step: Lambda0=5.992052539D-03 Lambda=-1.05522403D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085661 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 -0.00013 0.00000 -0.00014 -0.00010 2.61038 R2 2.02927 -0.00001 0.00000 0.00003 0.00003 2.02930 R3 2.03145 -0.00060 0.00000 -0.00153 -0.00184 2.02962 R4 2.61048 -0.00013 0.00000 -0.00013 -0.00010 2.61038 R5 2.03410 -0.00002 0.00000 0.00005 0.00005 2.03415 R6 4.04656 0.00018 0.00000 0.00045 0.00041 4.04696 R7 2.02927 -0.00001 0.00000 0.00003 0.00003 2.02930 R8 2.03145 -0.00060 0.00000 -0.00153 -0.00184 2.02962 R9 2.61048 -0.00013 0.00000 -0.00014 -0.00010 2.61038 R10 2.03145 -0.00060 0.00000 -0.00153 -0.00184 2.02962 R11 2.02927 -0.00001 0.00000 0.00003 0.00003 2.02930 R12 2.61048 -0.00013 0.00000 -0.00013 -0.00010 2.61038 R13 2.03410 -0.00002 0.00000 0.00005 0.00005 2.03415 R14 2.03145 -0.00060 0.00000 -0.00153 -0.00184 2.02962 R15 2.02927 -0.00001 0.00000 0.00003 0.00003 2.02930 R16 4.04656 0.00018 0.00000 0.00045 0.00041 4.04696 A1 2.08882 -0.00006 0.00000 -0.00024 -0.00023 2.08859 A2 2.07360 0.00008 0.00000 0.00109 0.00127 2.07486 A3 2.00422 -0.00011 0.00000 -0.00183 -0.00210 2.00212 A4 2.12419 -0.00007 0.00000 -0.00083 -0.00094 2.12324 A5 2.05019 0.00002 0.00000 0.00011 0.00017 2.05037 A6 2.05019 0.00002 0.00000 0.00012 0.00017 2.05037 A7 1.80297 0.00007 0.00000 0.00048 0.00047 1.80344 A8 2.08882 -0.00006 0.00000 -0.00026 -0.00023 2.08859 A9 2.07360 0.00008 0.00000 0.00110 0.00127 2.07486 A10 1.76106 0.00014 0.00000 0.00125 0.00129 1.76235 A11 1.59479 -0.00003 0.00000 0.00016 0.00026 1.59504 A12 2.00422 -0.00011 0.00000 -0.00184 -0.00210 2.00212 A13 1.80297 0.00007 0.00000 0.00046 0.00047 1.80344 A14 1.59479 -0.00003 0.00000 0.00018 0.00026 1.59504 A15 1.76106 0.00014 0.00000 0.00123 0.00129 1.76235 A16 2.07360 0.00008 0.00000 0.00109 0.00127 2.07486 A17 2.08882 -0.00006 0.00000 -0.00024 -0.00023 2.08859 A18 2.00422 -0.00011 0.00000 -0.00183 -0.00210 2.00212 A19 2.12419 -0.00007 0.00000 -0.00083 -0.00094 2.12324 A20 2.05019 0.00002 0.00000 0.00011 0.00017 2.05037 A21 2.05019 0.00002 0.00000 0.00012 0.00017 2.05037 A22 2.07360 0.00008 0.00000 0.00110 0.00127 2.07486 A23 2.08882 -0.00006 0.00000 -0.00026 -0.00023 2.08859 A24 2.00422 -0.00011 0.00000 -0.00184 -0.00210 2.00212 A25 1.80297 0.00007 0.00000 0.00046 0.00047 1.80344 A26 1.76106 0.00014 0.00000 0.00123 0.00129 1.76235 A27 1.59479 -0.00003 0.00000 0.00018 0.00026 1.59504 A28 1.80297 0.00007 0.00000 0.00048 0.00047 1.80344 A29 1.59479 -0.00003 0.00000 0.00016 0.00026 1.59504 A30 1.76106 0.00014 0.00000 0.00125 0.00129 1.76235 D1 3.07035 0.00009 0.00000 0.00131 0.00136 3.07171 D2 0.29915 0.00017 0.00000 0.00310 0.00311 0.30226 D3 -0.59665 -0.00014 0.00000 -0.00128 -0.00147 -0.59812 D4 2.91532 -0.00005 0.00000 0.00051 0.00029 2.91561 D5 -1.13297 0.00010 0.00000 0.00060 0.00047 -1.13250 D6 -3.07035 -0.00009 0.00000 -0.00116 -0.00136 -3.07171 D7 0.59665 0.00014 0.00000 0.00144 0.00147 0.59812 D8 1.63824 0.00002 0.00000 -0.00119 -0.00129 1.63695 D9 -0.29915 -0.00017 0.00000 -0.00296 -0.00311 -0.30226 D10 -2.91532 0.00005 0.00000 -0.00036 -0.00029 -2.91561 D11 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D12 2.09553 0.00009 0.00000 0.00108 0.00147 2.09700 D13 -2.16966 -0.00002 0.00000 -0.00061 -0.00047 -2.17013 D14 2.16966 0.00002 0.00000 0.00025 0.00047 2.17013 D15 -2.01800 0.00011 0.00000 0.00151 0.00194 -2.01606 D16 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D17 -2.09553 -0.00009 0.00000 -0.00145 -0.00147 -2.09700 D18 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D19 2.01800 -0.00011 0.00000 -0.00188 -0.00194 2.01606 D20 1.13297 -0.00010 0.00000 -0.00044 -0.00047 1.13250 D21 -1.63824 -0.00002 0.00000 0.00136 0.00129 -1.63695 D22 -0.59665 -0.00014 0.00000 -0.00128 -0.00147 -0.59812 D23 2.91532 -0.00005 0.00000 0.00051 0.00029 2.91561 D24 3.07035 0.00009 0.00000 0.00131 0.00136 3.07171 D25 0.29915 0.00017 0.00000 0.00310 0.00311 0.30226 D26 0.59665 0.00014 0.00000 0.00144 0.00147 0.59812 D27 -3.07035 -0.00009 0.00000 -0.00116 -0.00136 -3.07171 D28 -2.91532 0.00005 0.00000 -0.00036 -0.00029 -2.91561 D29 -0.29915 -0.00017 0.00000 -0.00296 -0.00311 -0.30226 D30 1.13297 -0.00010 0.00000 -0.00044 -0.00047 1.13250 D31 -1.63824 -0.00002 0.00000 0.00136 0.00129 -1.63695 D32 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D33 -2.09553 -0.00009 0.00000 -0.00145 -0.00147 -2.09700 D34 2.16966 0.00002 0.00000 0.00025 0.00047 2.17013 D35 -2.16966 -0.00002 0.00000 -0.00061 -0.00047 -2.17013 D36 2.01800 -0.00011 0.00000 -0.00188 -0.00194 2.01606 D37 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D38 2.09553 0.00009 0.00000 0.00108 0.00147 2.09700 D39 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D40 -2.01800 0.00011 0.00000 0.00151 0.00194 -2.01606 D41 -1.13297 0.00010 0.00000 0.00060 0.00047 -1.13250 D42 1.63824 0.00002 0.00000 -0.00119 -0.00129 1.63695 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.003351 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-5.163275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664520 3.324747 0.195459 2 6 0 1.912604 2.167850 0.261444 3 6 0 2.446794 0.981606 0.725778 4 6 0 3.947199 0.512999 -0.728691 5 6 0 3.859256 1.559872 -1.625611 6 6 0 4.164925 2.856140 -1.259010 7 1 0 2.237038 4.212927 -0.230653 8 1 0 1.037681 2.107878 -0.362740 9 1 0 3.230861 1.422904 -2.488774 10 1 0 4.948029 3.021742 -0.542868 11 1 0 4.023919 3.654848 -1.962828 12 1 0 3.411138 3.501744 0.946970 13 1 0 1.853628 0.086719 0.703225 14 1 0 3.180036 1.014650 1.509870 15 1 0 4.716926 0.534648 0.020033 16 1 0 3.640510 -0.471360 -1.028950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381355 0.000000 3 C 2.412251 1.381355 0.000000 4 C 3.225715 2.803297 2.141561 0.000000 5 C 2.803297 2.778501 2.803297 1.381355 0.000000 6 C 2.141561 2.803297 3.225715 2.412251 1.381355 7 H 1.073861 2.128322 3.376418 4.106356 3.408255 8 H 2.106884 1.076426 2.106884 3.338091 3.139497 9 H 3.338091 3.139497 3.338091 2.106884 1.076426 10 H 2.418956 3.254205 3.468111 2.707394 2.120100 11 H 2.571991 3.408255 4.106356 3.376418 2.128322 12 H 1.074028 2.120100 2.707394 3.468111 3.254205 13 H 3.376418 2.128322 1.073861 2.571991 3.408255 14 H 2.707394 2.120100 1.074028 2.418956 3.254205 15 H 3.468111 3.254205 2.418956 1.074028 2.120100 16 H 4.106356 3.408255 2.571991 1.073861 2.128322 6 7 8 9 10 6 C 0.000000 7 H 2.571991 0.000000 8 H 3.338091 2.426342 0.000000 9 H 2.106884 3.724382 3.130375 0.000000 10 H 1.074028 2.977561 4.019753 3.048196 0.000000 11 H 1.073861 2.550457 3.724382 2.426342 1.808615 12 H 2.418956 1.808615 3.048196 4.019753 2.193639 13 H 4.106356 4.247908 2.426342 3.724382 4.443245 14 H 3.468111 3.761335 3.048196 4.019753 3.371639 15 H 2.707394 4.443245 4.019753 3.048196 2.560449 16 H 3.376418 4.954751 3.724382 2.426342 3.761335 11 12 13 14 15 11 H 0.000000 12 H 2.977561 0.000000 13 H 4.954751 3.761335 0.000000 14 H 4.443245 2.560449 1.808615 0.000000 15 H 3.761335 3.371639 2.977561 2.193639 0.000000 16 H 4.247908 4.443245 2.550457 2.977561 1.808615 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 1.206125 1.070781 0.178689 2 6 0 0.000000 1.389250 -0.414590 3 6 0 -1.206125 1.070781 0.178689 4 6 0 -1.206125 -1.070781 0.178689 5 6 0 0.000000 -1.389250 -0.414590 6 6 0 1.206125 -1.070781 0.178689 7 1 0 2.123954 1.275228 -0.339933 8 1 0 0.000000 1.565188 -1.476541 9 1 0 0.000000 -1.565188 -1.476541 10 1 0 1.280225 -1.096819 1.249841 11 1 0 2.123954 -1.275228 -0.339933 12 1 0 1.280225 1.096819 1.249841 13 1 0 -2.123954 1.275228 -0.339933 14 1 0 -1.280225 1.096819 1.249841 15 1 0 -1.280225 -1.096819 1.249841 16 1 0 -2.123954 -1.275228 -0.339933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353788 3.7572121 2.3802728 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 228.8277684384 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) = -231.602800787 A.U. after 8 cycles Convg = 0.1429D-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 -0.000054710 -0.000057520 -0.000342975 2 6 0.000032748 0.000055535 0.000258818 3 6 -0.000057344 -0.000085866 -0.000336559 4 6 -0.000347666 0.000004807 -0.000055125 5 6 0.000263933 -0.000016669 0.000034711 6 6 -0.000345032 0.000033154 -0.000061541 7 1 -0.000062704 0.000042946 0.000057517 8 1 0.000056634 0.000003569 0.000039022 9 1 0.000039266 0.000008994 0.000055859 10 1 0.000128407 0.000007050 0.000077339 11 1 0.000066758 0.000002512 -0.000067981 12 1 0.000078110 0.000022758 0.000126096 13 1 -0.000066930 -0.000002535 0.000067811 14 1 0.000077851 0.000019971 0.000126727 15 1 0.000128148 0.000004262 0.000077970 16 1 0.000062532 -0.000042968 -0.000057688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347666 RMS 0.000126978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146553 RMS 0.000055311 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 0.01425 0.01823 0.02058 0.02223 Eigenvalues --- 0.04128 0.04139 0.05310 0.05411 0.05533 Eigenvalues --- 0.06294 0.06459 0.06639 0.06894 0.06971 Eigenvalues --- 0.07660 0.07876 0.08189 0.08283 0.08698 Eigenvalues --- 0.09831 0.10320 0.11953 0.14959 0.14981 Eigenvalues --- 0.15901 0.19250 0.21684 0.35933 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36367 0.36709 0.38268 0.39356 0.41485 Eigenvalues --- 0.43152 0.441941000.000001000.000001000.00000 Eigenvalues --- 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 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01141 0.00986 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00463 -0.00463 -0.00921 0.01141 -0.00986 A10 A11 A12 A13 A14 1 -0.01055 0.01420 0.00123 0.00921 -0.01420 A15 A16 A17 A18 A19 1 0.01055 0.00986 -0.01141 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00463 -0.00463 -0.00986 0.01141 0.00123 A25 A26 A27 A28 A29 1 0.00921 0.01055 -0.01420 -0.00921 0.01420 A30 D1 D2 D3 D4 1 -0.01055 -0.08279 -0.08185 -0.08885 -0.08791 D5 D6 D7 D8 D9 1 -0.09698 -0.08279 -0.08885 -0.09604 -0.08185 D10 D11 D12 D13 D14 1 -0.08791 0.20345 0.21115 0.20794 0.20794 D15 D16 D17 D18 D19 1 0.21564 0.21243 0.21115 0.21886 0.21564 D20 D21 D22 D23 D24 1 -0.09698 -0.09604 -0.08885 -0.08791 -0.08279 D25 D26 D27 D28 D29 1 -0.08185 -0.08885 -0.08279 -0.08791 -0.08185 D30 D31 D32 D33 D34 1 -0.09698 -0.09604 0.20345 0.21115 0.20794 D35 D36 D37 D38 D39 1 0.20794 0.21564 0.21243 0.21115 0.21886 D40 D41 D42 1 0.21564 -0.09698 -0.09604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00308 0.00000 0.00599 2 R2 0.00418 0.00000 0.00000 0.01425 3 R3 0.00347 0.00000 0.00003 0.01823 4 R4 -0.06461 -0.00308 0.00000 0.02058 5 R5 0.00000 0.00000 -0.00010 0.02223 6 R6 0.57929 0.00000 0.00000 0.04128 7 R7 -0.00418 0.00000 0.00000 0.04139 8 R8 -0.00347 0.00000 0.00000 0.05310 9 R9 -0.06461 0.00308 0.00013 0.05411 10 R10 -0.00347 0.00000 0.00000 0.05533 11 R11 -0.00418 0.00000 0.00000 0.06294 12 R12 0.06461 -0.00308 0.00000 0.06459 13 R13 0.00000 0.00000 0.00000 0.06639 14 R14 0.00347 0.00000 0.00000 0.06894 15 R15 0.00418 0.00000 -0.00003 0.06971 16 R16 -0.57929 0.00000 -0.00005 0.07660 17 A1 -0.04582 -0.01141 0.00000 0.07876 18 A2 -0.02025 0.00986 0.00000 0.08189 19 A3 -0.01822 -0.00123 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08698 21 A5 -0.00991 0.00463 0.00000 0.09831 22 A6 0.00991 -0.00463 -0.00006 0.10320 23 A7 -0.10817 -0.00921 0.00021 0.11953 24 A8 0.04582 0.01141 0.00000 0.14959 25 A9 0.02025 -0.00986 0.00000 0.14981 26 A10 -0.04617 -0.01055 0.00000 0.15901 27 A11 -0.00880 0.01420 0.00000 0.19250 28 A12 0.01822 0.00123 0.00026 0.21684 29 A13 -0.10817 0.00921 -0.00004 0.35933 30 A14 -0.00880 -0.01420 0.00000 0.36028 31 A15 -0.04617 0.01055 0.00000 0.36028 32 A16 0.02025 0.00986 0.00000 0.36028 33 A17 0.04582 -0.01141 0.00000 0.36059 34 A18 0.01822 -0.00123 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00991 0.00463 0.00000 0.36367 37 A21 -0.00991 -0.00463 0.00008 0.36709 38 A22 -0.02025 -0.00986 -0.00034 0.38268 39 A23 -0.04582 0.01141 0.00000 0.39356 40 A24 -0.01822 0.00123 0.00000 0.41485 41 A25 0.10817 0.00921 0.00000 0.43152 42 A26 0.04617 0.01055 -0.00002 0.44194 43 A27 0.00880 -0.01420 0.000001000.00000 44 A28 0.10817 -0.00921 0.000001000.00000 45 A29 0.00880 0.01420 0.000001000.00000 46 A30 0.04617 -0.01055 0.000001000.00000 47 D1 0.16637 -0.08279 0.000001000.00000 48 D2 0.16436 -0.08185 0.000001000.00000 49 D3 -0.01369 -0.08885 0.000001000.00000 50 D4 -0.01570 -0.08791 0.000001000.00000 51 D5 0.05468 -0.09698 0.000001000.00000 52 D6 0.16637 -0.08279 0.000001000.00000 53 D7 -0.01369 -0.08885 0.000001000.00000 54 D8 0.05267 -0.09604 0.000001000.00000 55 D9 0.16436 -0.08185 0.000001000.00000 56 D10 -0.01570 -0.08791 0.000001000.00000 57 D11 0.00000 0.20345 0.000001000.00000 58 D12 0.00062 0.21115 0.000001000.00000 59 D13 0.01181 0.20794 0.000001000.00000 60 D14 -0.01181 0.20794 0.000001000.00000 61 D15 -0.01118 0.21564 0.000001000.00000 62 D16 0.00000 0.21243 0.000001000.00000 63 D17 -0.00062 0.21115 0.000001000.00000 64 D18 0.00000 0.21886 0.000001000.00000 65 D19 0.01118 0.21564 0.000001000.00000 66 D20 -0.05468 -0.09698 0.000001000.00000 67 D21 -0.05267 -0.09604 0.000001000.00000 68 D22 0.01369 -0.08885 0.000001000.00000 69 D23 0.01570 -0.08791 0.000001000.00000 70 D24 -0.16637 -0.08279 0.000001000.00000 71 D25 -0.16436 -0.08185 0.000001000.00000 72 D26 0.01369 -0.08885 0.000001000.00000 73 D27 -0.16637 -0.08279 0.000001000.00000 74 D28 0.01570 -0.08791 0.000001000.00000 75 D29 -0.16436 -0.08185 0.000001000.00000 76 D30 0.05468 -0.09698 0.000001000.00000 77 D31 0.05267 -0.09604 0.000001000.00000 78 D32 0.00000 0.20345 0.000001000.00000 79 D33 0.00062 0.21115 0.000001000.00000 80 D34 0.01181 0.20794 0.000001000.00000 81 D35 -0.01181 0.20794 0.000001000.00000 82 D36 -0.01118 0.21564 0.000001000.00000 83 D37 0.00000 0.21243 0.000001000.00000 84 D38 -0.00062 0.21115 0.000001000.00000 85 D39 0.00000 0.21886 0.000001000.00000 86 D40 0.01118 0.21564 0.000001000.00000 87 D41 -0.05468 -0.09698 0.000001000.00000 88 D42 -0.05267 -0.09604 0.000001000.00000 RFO step: Lambda0=5.989595353D-03 Lambda=-1.88629168D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068668 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 -0.00001 0.00000 0.00013 0.00029 2.61068 R2 2.02930 0.00004 0.00000 0.00013 0.00013 2.02943 R3 2.02962 0.00015 0.00000 0.00037 -0.00092 2.02870 R4 2.61038 -0.00001 0.00000 0.00015 0.00029 2.61068 R5 2.03415 -0.00007 0.00000 -0.00008 -0.00008 2.03407 R6 4.04696 0.00000 0.00000 -0.00167 -0.00184 4.04512 R7 2.02930 0.00004 0.00000 0.00013 0.00013 2.02943 R8 2.02962 0.00015 0.00000 0.00037 -0.00092 2.02870 R9 2.61038 -0.00001 0.00000 0.00013 0.00029 2.61068 R10 2.02962 0.00015 0.00000 0.00037 -0.00092 2.02870 R11 2.02930 0.00004 0.00000 0.00013 0.00013 2.02943 R12 2.61038 -0.00001 0.00000 0.00015 0.00029 2.61068 R13 2.03415 -0.00007 0.00000 -0.00008 -0.00008 2.03407 R14 2.02962 0.00015 0.00000 0.00037 -0.00092 2.02870 R15 2.02930 0.00004 0.00000 0.00013 0.00013 2.02943 R16 4.04696 0.00000 0.00000 -0.00167 -0.00184 4.04512 A1 2.08859 -0.00002 0.00000 -0.00008 -0.00004 2.08855 A2 2.07486 -0.00001 0.00000 -0.00015 0.00063 2.07549 A3 2.00212 0.00000 0.00000 -0.00050 -0.00163 2.00049 A4 2.12324 0.00015 0.00000 0.00034 -0.00014 2.12310 A5 2.05037 -0.00008 0.00000 -0.00034 -0.00006 2.05030 A6 2.05037 -0.00008 0.00000 -0.00030 -0.00006 2.05030 A7 1.80344 0.00000 0.00000 0.00052 0.00050 1.80394 A8 2.08859 -0.00002 0.00000 -0.00016 -0.00004 2.08855 A9 2.07486 -0.00001 0.00000 -0.00008 0.00063 2.07549 A10 1.76235 0.00009 0.00000 0.00096 0.00112 1.76347 A11 1.59504 -0.00002 0.00000 -0.00007 0.00034 1.59539 A12 2.00212 0.00000 0.00000 -0.00050 -0.00163 2.00049 A13 1.80344 0.00000 0.00000 0.00045 0.00050 1.80394 A14 1.59504 -0.00002 0.00000 0.00003 0.00034 1.59539 A15 1.76235 0.00009 0.00000 0.00088 0.00112 1.76347 A16 2.07486 -0.00001 0.00000 -0.00015 0.00063 2.07549 A17 2.08859 -0.00002 0.00000 -0.00008 -0.00004 2.08855 A18 2.00212 0.00000 0.00000 -0.00050 -0.00163 2.00049 A19 2.12324 0.00015 0.00000 0.00034 -0.00014 2.12310 A20 2.05037 -0.00008 0.00000 -0.00034 -0.00006 2.05030 A21 2.05037 -0.00008 0.00000 -0.00030 -0.00006 2.05030 A22 2.07486 -0.00001 0.00000 -0.00008 0.00063 2.07549 A23 2.08859 -0.00002 0.00000 -0.00016 -0.00004 2.08855 A24 2.00212 0.00000 0.00000 -0.00050 -0.00163 2.00049 A25 1.80344 0.00000 0.00000 0.00045 0.00050 1.80394 A26 1.76235 0.00009 0.00000 0.00088 0.00112 1.76347 A27 1.59504 -0.00002 0.00000 0.00003 0.00034 1.59539 A28 1.80344 0.00000 0.00000 0.00052 0.00050 1.80394 A29 1.59504 -0.00002 0.00000 -0.00007 0.00034 1.59539 A30 1.76235 0.00009 0.00000 0.00096 0.00112 1.76347 D1 3.07171 0.00002 0.00000 0.00054 0.00075 3.07246 D2 0.30226 0.00006 0.00000 0.00152 0.00157 0.30383 D3 -0.59812 -0.00005 0.00000 -0.00110 -0.00189 -0.60001 D4 2.91561 -0.00002 0.00000 -0.00012 -0.00107 2.91454 D5 -1.13250 0.00008 0.00000 0.00155 0.00097 -1.13153 D6 -3.07171 -0.00002 0.00000 0.00007 -0.00075 -3.07246 D7 0.59812 0.00005 0.00000 0.00175 0.00189 0.60001 D8 1.63695 0.00005 0.00000 0.00057 0.00015 1.63711 D9 -0.30226 -0.00006 0.00000 -0.00091 -0.00157 -0.30383 D10 -2.91561 0.00002 0.00000 0.00077 0.00107 -2.91454 D11 0.00000 0.00000 0.00000 -0.00075 0.00000 0.00000 D12 2.09700 -0.00002 0.00000 -0.00082 0.00084 2.09784 D13 -2.17013 -0.00002 0.00000 -0.00121 -0.00062 -2.17075 D14 2.17013 0.00002 0.00000 -0.00031 0.00062 2.17075 D15 -2.01606 -0.00001 0.00000 -0.00038 0.00146 -2.01459 D16 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 D17 -2.09700 0.00002 0.00000 -0.00073 -0.00084 -2.09784 D18 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 D19 2.01606 0.00001 0.00000 -0.00120 -0.00146 2.01459 D20 1.13250 -0.00008 0.00000 -0.00084 -0.00097 1.13153 D21 -1.63695 -0.00005 0.00000 0.00014 -0.00015 -1.63711 D22 -0.59812 -0.00005 0.00000 -0.00110 -0.00189 -0.60001 D23 2.91561 -0.00002 0.00000 -0.00012 -0.00107 2.91454 D24 3.07171 0.00002 0.00000 0.00054 0.00075 3.07246 D25 0.30226 0.00006 0.00000 0.00152 0.00157 0.30383 D26 0.59812 0.00005 0.00000 0.00175 0.00189 0.60001 D27 -3.07171 -0.00002 0.00000 0.00007 -0.00075 -3.07246 D28 -2.91561 0.00002 0.00000 0.00077 0.00107 -2.91454 D29 -0.30226 -0.00006 0.00000 -0.00091 -0.00157 -0.30383 D30 1.13250 -0.00008 0.00000 -0.00084 -0.00097 1.13153 D31 -1.63695 -0.00005 0.00000 0.00014 -0.00015 -1.63711 D32 0.00000 0.00000 0.00000 -0.00075 0.00000 0.00000 D33 -2.09700 0.00002 0.00000 -0.00073 -0.00084 -2.09784 D34 2.17013 0.00002 0.00000 -0.00031 0.00062 2.17075 D35 -2.17013 -0.00002 0.00000 -0.00121 -0.00062 -2.17075 D36 2.01606 0.00001 0.00000 -0.00120 -0.00146 2.01459 D37 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 D38 2.09700 -0.00002 0.00000 -0.00082 0.00084 2.09784 D39 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 D40 -2.01606 -0.00001 0.00000 -0.00038 0.00146 -2.01459 D41 -1.13250 0.00008 0.00000 0.00155 0.00097 -1.13153 D42 1.63695 0.00005 0.00000 0.00057 0.00015 1.63711 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002193 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy= 1.130338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664966 3.324738 0.195205 2 6 0 1.912684 2.167931 0.261833 3 6 0 2.447224 0.981427 0.725562 4 6 0 3.946947 0.513034 -0.728245 5 6 0 3.859653 1.559854 -1.625528 6 6 0 4.164688 2.856344 -1.258603 7 1 0 2.237015 4.213321 -0.229770 8 1 0 1.037580 2.108047 -0.362036 9 1 0 3.231581 1.422817 -2.488865 10 1 0 4.947735 3.022823 -0.543329 11 1 0 4.024881 3.654935 -1.962899 12 1 0 3.411025 3.502768 0.946334 13 1 0 1.853572 0.086750 0.704191 14 1 0 3.179720 1.013489 1.509729 15 1 0 4.716430 0.533544 0.020066 16 1 0 3.641437 -0.471636 -1.028938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381510 0.000000 3 C 2.412425 1.381510 0.000000 4 C 3.225199 2.803063 2.140588 0.000000 5 C 2.803063 2.778952 2.803063 1.381510 0.000000 6 C 2.140588 2.803063 3.225199 2.412425 1.381510 7 H 1.073930 2.128494 3.376683 4.106638 3.409103 8 H 2.106950 1.076385 2.106950 3.338051 3.140226 9 H 3.338051 3.140226 3.338051 2.106950 1.076385 10 H 2.418185 3.254329 3.468420 2.708286 2.120226 11 H 2.572122 3.409103 4.106638 3.376683 2.128494 12 H 1.073543 2.120226 2.708286 3.468420 3.254329 13 H 3.376683 2.128494 1.073930 2.572122 3.409103 14 H 2.708286 2.120226 1.073543 2.418185 3.254329 15 H 3.468420 3.254329 2.418185 1.073543 2.120226 16 H 4.106638 3.409103 2.572122 1.073930 2.128494 6 7 8 9 10 6 C 0.000000 7 H 2.572122 0.000000 8 H 3.338051 2.426586 0.000000 9 H 2.106950 3.725532 3.131546 0.000000 10 H 1.073543 2.977182 4.019825 3.048003 0.000000 11 H 1.073930 2.551861 3.725532 2.426586 1.807320 12 H 2.418185 1.807320 3.048003 4.019825 2.193381 13 H 4.106638 4.248282 2.426586 3.725532 4.444173 14 H 3.468420 3.762110 3.048003 4.019825 3.373181 15 H 2.708286 4.444173 4.019825 3.048003 2.562699 16 H 3.376683 4.955794 3.725532 2.426586 3.762110 11 12 13 14 15 11 H 0.000000 12 H 2.977182 0.000000 13 H 4.955794 3.762110 0.000000 14 H 4.444173 2.562699 1.807320 0.000000 15 H 3.762110 3.373181 2.977182 2.193381 0.000000 16 H 4.248282 4.444173 2.551861 2.977182 1.807320 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 1.206213 1.070294 0.178629 2 6 0 0.000000 1.389476 -0.414450 3 6 0 -1.206213 1.070294 0.178629 4 6 0 -1.206213 -1.070294 0.178629 5 6 0 0.000000 -1.389476 -0.414450 6 6 0 1.206213 -1.070294 0.178629 7 1 0 2.124141 1.275931 -0.339490 8 1 0 0.000000 1.565773 -1.476300 9 1 0 0.000000 -1.565773 -1.476300 10 1 0 1.281349 -1.096691 1.249214 11 1 0 2.124141 -1.275931 -0.339490 12 1 0 1.281349 1.096691 1.249214 13 1 0 -2.124141 1.275931 -0.339490 14 1 0 -1.281349 1.096691 1.249214 15 1 0 -1.281349 -1.096691 1.249214 16 1 0 -2.124141 -1.275931 -0.339490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348843 3.7582734 2.3802759 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 228.8325707865 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) = -231.602799710 A.U. after 7 cycles Convg = 0.8166D-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 -0.000400360 0.000032633 -0.000495789 2 6 0.000216724 0.000041258 0.000271271 3 6 -0.000419234 -0.000170493 -0.000449816 4 6 -0.000488012 -0.000149012 -0.000383144 5 6 0.000274770 0.000023129 0.000215001 6 6 -0.000469137 0.000054113 -0.000429117 7 1 -0.000092241 -0.000041453 -0.000057604 8 1 0.000032180 0.000004711 0.000034025 9 1 0.000034413 0.000004013 0.000031860 10 1 0.000370729 -0.000071130 0.000405681 11 1 -0.000069215 -0.000048644 -0.000079925 12 1 0.000371039 -0.000071227 0.000405379 13 1 -0.000085756 0.000028343 -0.000073400 14 1 0.000393571 0.000171256 0.000350499 15 1 0.000393260 0.000171353 0.000350800 16 1 -0.000062730 0.000021151 -0.000095721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495789 RMS 0.000256583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000529675 RMS 0.000126154 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00599 0.01424 0.01662 0.01819 0.02059 Eigenvalues --- 0.04129 0.04135 0.05093 0.05309 0.05531 Eigenvalues --- 0.06292 0.06462 0.06641 0.06895 0.06971 Eigenvalues --- 0.07705 0.07872 0.08189 0.08285 0.08699 Eigenvalues --- 0.09839 0.10338 0.11232 0.14954 0.14977 Eigenvalues --- 0.15909 0.19253 0.21205 0.35990 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36367 0.36792 0.38196 0.39354 0.41485 Eigenvalues --- 0.43150 0.443491000.000001000.000001000.00000 Eigenvalues --- 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 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01139 0.00985 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00464 -0.00464 -0.00918 0.01139 -0.00985 A10 A11 A12 A13 A14 1 -0.01054 0.01419 0.00123 0.00918 -0.01419 A15 A16 A17 A18 A19 1 0.01054 0.00985 -0.01139 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00464 -0.00464 -0.00985 0.01139 0.00123 A25 A26 A27 A28 A29 1 0.00918 0.01054 -0.01419 -0.00918 0.01419 A30 D1 D2 D3 D4 1 -0.01054 -0.08283 -0.08189 -0.08887 -0.08792 D5 D6 D7 D8 D9 1 -0.09700 -0.08283 -0.08887 -0.09606 -0.08189 D10 D11 D12 D13 D14 1 -0.08792 0.20347 0.21116 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21561 0.21239 0.21116 0.21884 0.21561 D20 D21 D22 D23 D24 1 -0.09700 -0.09606 -0.08887 -0.08792 -0.08283 D25 D26 D27 D28 D29 1 -0.08189 -0.08887 -0.08283 -0.08792 -0.08189 D30 D31 D32 D33 D34 1 -0.09700 -0.09606 0.20347 0.21116 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21561 0.21239 0.21116 0.21884 D40 D41 D42 1 0.21561 -0.09700 -0.09606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00308 0.00000 0.00599 2 R2 0.00418 0.00000 0.00000 0.01424 3 R3 0.00347 0.00000 -0.00005 0.01662 4 R4 -0.06461 -0.00308 -0.00001 0.01819 5 R5 0.00000 0.00000 0.00000 0.02059 6 R6 0.57931 0.00000 0.00000 0.04129 7 R7 -0.00418 0.00000 0.00000 0.04135 8 R8 -0.00347 0.00000 -0.00007 0.05093 9 R9 -0.06461 0.00308 0.00000 0.05309 10 R10 -0.00347 0.00000 0.00000 0.05531 11 R11 -0.00418 0.00000 0.00000 0.06292 12 R12 0.06461 -0.00308 0.00000 0.06462 13 R13 0.00000 0.00000 0.00000 0.06641 14 R14 0.00347 0.00000 0.00000 0.06895 15 R15 0.00418 0.00000 -0.00022 0.06971 16 R16 -0.57931 0.00000 -0.00001 0.07705 17 A1 -0.04599 -0.01139 0.00000 0.07872 18 A2 -0.02036 0.00985 0.00000 0.08189 19 A3 -0.01829 -0.00123 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08699 21 A5 -0.00988 0.00464 0.00000 0.09839 22 A6 0.00988 -0.00464 -0.00009 0.10338 23 A7 -0.10816 -0.00918 0.00024 0.11232 24 A8 0.04599 0.01139 0.00000 0.14954 25 A9 0.02036 -0.00985 0.00000 0.14977 26 A10 -0.04618 -0.01054 0.00000 0.15909 27 A11 -0.00874 0.01419 0.00000 0.19253 28 A12 0.01829 0.00123 0.00018 0.21205 29 A13 -0.10816 0.00918 -0.00029 0.35990 30 A14 -0.00874 -0.01419 0.00000 0.36028 31 A15 -0.04618 0.01054 0.00000 0.36028 32 A16 0.02036 0.00985 0.00000 0.36028 33 A17 0.04599 -0.01139 0.00000 0.36059 34 A18 0.01829 -0.00123 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00988 0.00464 0.00000 0.36367 37 A21 -0.00988 -0.00464 0.00043 0.36792 38 A22 -0.02036 -0.00985 0.00094 0.38196 39 A23 -0.04599 0.01139 0.00000 0.39354 40 A24 -0.01829 0.00123 0.00000 0.41485 41 A25 0.10816 0.00918 0.00000 0.43150 42 A26 0.04618 0.01054 -0.00031 0.44349 43 A27 0.00874 -0.01419 0.000001000.00000 44 A28 0.10816 -0.00918 0.000001000.00000 45 A29 0.00874 0.01419 0.000001000.00000 46 A30 0.04618 -0.01054 0.000001000.00000 47 D1 0.16633 -0.08283 0.000001000.00000 48 D2 0.16432 -0.08189 0.000001000.00000 49 D3 -0.01370 -0.08887 0.000001000.00000 50 D4 -0.01571 -0.08792 0.000001000.00000 51 D5 0.05466 -0.09700 0.000001000.00000 52 D6 0.16633 -0.08283 0.000001000.00000 53 D7 -0.01370 -0.08887 0.000001000.00000 54 D8 0.05265 -0.09606 0.000001000.00000 55 D9 0.16432 -0.08189 0.000001000.00000 56 D10 -0.01571 -0.08792 0.000001000.00000 57 D11 0.00000 0.20347 0.000001000.00000 58 D12 0.00065 0.21116 0.000001000.00000 59 D13 0.01188 0.20793 0.000001000.00000 60 D14 -0.01188 0.20793 0.000001000.00000 61 D15 -0.01123 0.21561 0.000001000.00000 62 D16 0.00000 0.21239 0.000001000.00000 63 D17 -0.00065 0.21116 0.000001000.00000 64 D18 0.00000 0.21884 0.000001000.00000 65 D19 0.01123 0.21561 0.000001000.00000 66 D20 -0.05466 -0.09700 0.000001000.00000 67 D21 -0.05265 -0.09606 0.000001000.00000 68 D22 0.01370 -0.08887 0.000001000.00000 69 D23 0.01571 -0.08792 0.000001000.00000 70 D24 -0.16633 -0.08283 0.000001000.00000 71 D25 -0.16432 -0.08189 0.000001000.00000 72 D26 0.01370 -0.08887 0.000001000.00000 73 D27 -0.16633 -0.08283 0.000001000.00000 74 D28 0.01571 -0.08792 0.000001000.00000 75 D29 -0.16432 -0.08189 0.000001000.00000 76 D30 0.05466 -0.09700 0.000001000.00000 77 D31 0.05265 -0.09606 0.000001000.00000 78 D32 0.00000 0.20347 0.000001000.00000 79 D33 0.00065 0.21116 0.000001000.00000 80 D34 0.01188 0.20793 0.000001000.00000 81 D35 -0.01188 0.20793 0.000001000.00000 82 D36 -0.01123 0.21561 0.000001000.00000 83 D37 0.00000 0.21239 0.000001000.00000 84 D38 -0.00065 0.21116 0.000001000.00000 85 D39 0.00000 0.21884 0.000001000.00000 86 D40 0.01123 0.21561 0.000001000.00000 87 D41 -0.05466 -0.09700 0.000001000.00000 88 D42 -0.05265 -0.09606 0.000001000.00000 RFO step: Lambda0=5.990348994D-03 Lambda=-4.93595926D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075735 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 -0.00013 0.00000 -0.00019 -0.00003 2.61064 R2 2.02943 0.00003 0.00000 0.00003 0.00003 2.02947 R3 2.02870 0.00053 0.00000 0.00134 0.00010 2.02880 R4 2.61068 -0.00013 0.00000 -0.00017 -0.00003 2.61064 R5 2.03407 -0.00005 0.00000 -0.00001 -0.00001 2.03406 R6 4.04512 -0.00001 0.00000 -0.00079 -0.00095 4.04417 R7 2.02943 0.00003 0.00000 0.00003 0.00003 2.02947 R8 2.02870 0.00053 0.00000 0.00134 0.00010 2.02880 R9 2.61068 -0.00013 0.00000 -0.00019 -0.00003 2.61064 R10 2.02870 0.00053 0.00000 0.00134 0.00010 2.02880 R11 2.02943 0.00003 0.00000 0.00003 0.00003 2.02947 R12 2.61068 -0.00013 0.00000 -0.00017 -0.00003 2.61064 R13 2.03407 -0.00005 0.00000 -0.00001 -0.00001 2.03406 R14 2.02870 0.00053 0.00000 0.00134 0.00010 2.02880 R15 2.02943 0.00003 0.00000 0.00003 0.00003 2.02947 R16 4.04512 -0.00001 0.00000 -0.00079 -0.00095 4.04417 A1 2.08855 -0.00003 0.00000 -0.00023 -0.00020 2.08835 A2 2.07549 -0.00007 0.00000 -0.00083 -0.00008 2.07542 A3 2.00049 0.00009 0.00000 0.00095 -0.00014 2.00035 A4 2.12310 0.00012 0.00000 0.00047 0.00001 2.12311 A5 2.05030 -0.00006 0.00000 -0.00027 -0.00001 2.05030 A6 2.05030 -0.00006 0.00000 -0.00024 -0.00001 2.05030 A7 1.80394 0.00000 0.00000 0.00040 0.00038 1.80432 A8 2.08855 -0.00003 0.00000 -0.00031 -0.00020 2.08835 A9 2.07549 -0.00007 0.00000 -0.00076 -0.00008 2.07542 A10 1.76347 0.00005 0.00000 0.00024 0.00040 1.76386 A11 1.59539 -0.00003 0.00000 -0.00038 0.00002 1.59541 A12 2.00049 0.00009 0.00000 0.00095 -0.00014 2.00035 A13 1.80394 0.00000 0.00000 0.00033 0.00038 1.80432 A14 1.59539 -0.00003 0.00000 -0.00028 0.00002 1.59541 A15 1.76347 0.00005 0.00000 0.00017 0.00040 1.76386 A16 2.07549 -0.00007 0.00000 -0.00083 -0.00008 2.07542 A17 2.08855 -0.00003 0.00000 -0.00023 -0.00020 2.08835 A18 2.00049 0.00009 0.00000 0.00095 -0.00014 2.00035 A19 2.12310 0.00012 0.00000 0.00047 0.00001 2.12311 A20 2.05030 -0.00006 0.00000 -0.00027 -0.00001 2.05030 A21 2.05030 -0.00006 0.00000 -0.00024 -0.00001 2.05030 A22 2.07549 -0.00007 0.00000 -0.00076 -0.00008 2.07542 A23 2.08855 -0.00003 0.00000 -0.00031 -0.00020 2.08835 A24 2.00049 0.00009 0.00000 0.00095 -0.00014 2.00035 A25 1.80394 0.00000 0.00000 0.00033 0.00038 1.80432 A26 1.76347 0.00005 0.00000 0.00017 0.00040 1.76386 A27 1.59539 -0.00003 0.00000 -0.00028 0.00002 1.59541 A28 1.80394 0.00000 0.00000 0.00040 0.00038 1.80432 A29 1.59539 -0.00003 0.00000 -0.00038 0.00002 1.59541 A30 1.76347 0.00005 0.00000 0.00024 0.00040 1.76386 D1 3.07246 -0.00003 0.00000 -0.00034 -0.00014 3.07232 D2 0.30383 0.00001 0.00000 -0.00018 -0.00013 0.30370 D3 -0.60001 -0.00002 0.00000 -0.00028 -0.00104 -0.60105 D4 2.91454 0.00002 0.00000 -0.00011 -0.00103 2.91351 D5 -1.13153 0.00007 0.00000 0.00137 0.00081 -1.13072 D6 -3.07246 0.00003 0.00000 0.00093 0.00014 -3.07232 D7 0.60001 0.00002 0.00000 0.00091 0.00104 0.60105 D8 1.63711 0.00004 0.00000 0.00120 0.00080 1.63790 D9 -0.30383 -0.00001 0.00000 0.00076 0.00013 -0.30370 D10 -2.91454 -0.00002 0.00000 0.00074 0.00103 -2.91351 D11 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 D12 2.09784 -0.00008 0.00000 -0.00161 -0.00001 2.09783 D13 -2.17075 0.00001 0.00000 -0.00067 -0.00010 -2.17086 D14 2.17075 -0.00001 0.00000 -0.00080 0.00010 2.17086 D15 -2.01459 -0.00009 0.00000 -0.00169 0.00009 -2.01450 D16 0.00000 0.00000 0.00000 -0.00075 0.00000 0.00000 D17 -2.09784 0.00008 0.00000 0.00011 0.00001 -2.09783 D18 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 D19 2.01459 0.00009 0.00000 0.00016 -0.00009 2.01450 D20 1.13153 -0.00007 0.00000 -0.00068 -0.00081 1.13072 D21 -1.63711 -0.00004 0.00000 -0.00052 -0.00080 -1.63790 D22 -0.60001 -0.00002 0.00000 -0.00028 -0.00104 -0.60105 D23 2.91454 0.00002 0.00000 -0.00011 -0.00103 2.91351 D24 3.07246 -0.00003 0.00000 -0.00034 -0.00014 3.07232 D25 0.30383 0.00001 0.00000 -0.00018 -0.00013 0.30370 D26 0.60001 0.00002 0.00000 0.00091 0.00104 0.60105 D27 -3.07246 0.00003 0.00000 0.00093 0.00014 -3.07232 D28 -2.91454 -0.00002 0.00000 0.00074 0.00103 -2.91351 D29 -0.30383 -0.00001 0.00000 0.00076 0.00013 -0.30370 D30 1.13153 -0.00007 0.00000 -0.00068 -0.00081 1.13072 D31 -1.63711 -0.00004 0.00000 -0.00052 -0.00080 -1.63790 D32 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 D33 -2.09784 0.00008 0.00000 0.00011 0.00001 -2.09783 D34 2.17075 -0.00001 0.00000 -0.00080 0.00010 2.17086 D35 -2.17075 0.00001 0.00000 -0.00067 -0.00010 -2.17086 D36 2.01459 0.00009 0.00000 0.00016 -0.00009 2.01450 D37 0.00000 0.00000 0.00000 -0.00075 0.00000 0.00000 D38 2.09784 -0.00008 0.00000 -0.00161 -0.00001 2.09783 D39 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 D40 -2.01459 -0.00009 0.00000 -0.00169 0.00009 -2.01450 D41 -1.13153 0.00007 0.00000 0.00137 0.00081 -1.13072 D42 1.63711 0.00004 0.00000 0.00120 0.00080 1.63790 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.002274 0.001800 NO RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-4.642715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.665203 3.324679 0.195096 2 6 0 1.912770 2.168022 0.262273 3 6 0 2.447463 0.981391 0.725449 4 6 0 3.946832 0.513109 -0.728016 5 6 0 3.860102 1.559832 -1.625439 6 6 0 4.164571 2.856396 -1.258368 7 1 0 2.236915 4.213251 -0.229604 8 1 0 1.037136 2.108354 -0.360862 9 1 0 3.232784 1.422609 -2.489289 10 1 0 4.947682 3.023063 -0.543129 11 1 0 4.025015 3.654792 -1.962961 12 1 0 3.411287 3.502910 0.946228 13 1 0 1.853492 0.086901 0.704307 14 1 0 3.179949 1.013272 1.509704 15 1 0 4.716344 0.533426 0.020346 16 1 0 3.641593 -0.471558 -1.029050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381492 0.000000 3 C 2.412401 1.381492 0.000000 4 C 3.224846 2.803001 2.140082 0.000000 5 C 2.803001 2.779470 2.803001 1.381492 0.000000 6 C 2.140082 2.803001 3.224846 2.412401 1.381492 7 H 1.073947 2.128374 3.376592 4.106493 3.409359 8 H 2.106926 1.076380 2.106926 3.338554 3.141523 9 H 3.338554 3.141523 3.338554 2.106926 1.076380 10 H 2.417780 3.254298 3.468257 2.708460 2.120206 11 H 2.572017 3.409359 4.106493 3.376592 2.128374 12 H 1.073596 2.120206 2.708460 3.468257 3.254298 13 H 3.376592 2.128374 1.073947 2.572017 3.409359 14 H 2.708460 2.120206 1.073596 2.417780 3.254298 15 H 3.468257 3.254298 2.417780 1.073596 2.120206 16 H 4.106493 3.409359 2.572017 1.073947 2.128374 6 7 8 9 10 6 C 0.000000 7 H 2.572017 0.000000 8 H 3.338554 2.426374 0.000000 9 H 2.106926 3.726341 3.133899 0.000000 10 H 1.073596 2.977097 4.020235 3.047928 0.000000 11 H 1.073947 2.552197 3.726341 2.426374 1.807295 12 H 2.417780 1.807295 3.047928 4.020235 2.192931 13 H 4.106493 4.248055 2.426374 3.726341 4.444228 14 H 3.468257 3.762229 3.047928 4.020235 3.373168 15 H 2.708460 4.444228 4.020235 3.047928 2.563068 16 H 3.376592 4.955772 3.726341 2.426374 3.762229 11 12 13 14 15 11 H 0.000000 12 H 2.977097 0.000000 13 H 4.955772 3.762229 0.000000 14 H 4.444228 2.563068 1.807295 0.000000 15 H 3.762229 3.373168 2.977097 2.192931 0.000000 16 H 4.248055 4.444228 2.552197 2.977097 1.807295 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 1.206201 1.070041 0.178534 2 6 0 0.000000 1.389735 -0.414253 3 6 0 -1.206201 1.070041 0.178534 4 6 0 -1.206201 -1.070041 0.178534 5 6 0 0.000000 -1.389735 -0.414253 6 6 0 1.206201 -1.070041 0.178534 7 1 0 2.124027 1.276098 -0.339632 8 1 0 0.000000 1.566949 -1.475945 9 1 0 0.000000 -1.566949 -1.475945 10 1 0 1.281534 -1.096466 1.249158 11 1 0 2.124027 -1.276098 -0.339632 12 1 0 1.281534 1.096466 1.249158 13 1 0 -2.124027 1.276098 -0.339632 14 1 0 -1.281534 1.096466 1.249158 15 1 0 -1.281534 -1.096466 1.249158 16 1 0 -2.124027 -1.276098 -0.339632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352608 3.7585350 2.3803090 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 228.8372741514 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) = -231.602800192 A.U. after 7 cycles Convg = 0.5981D-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 -0.000386713 0.000107443 -0.000420834 2 6 0.000188894 0.000029270 0.000206877 3 6 -0.000415952 -0.000207233 -0.000349614 4 6 -0.000403859 -0.000211010 -0.000361338 5 6 0.000209305 0.000022895 0.000187092 6 6 -0.000374619 0.000103666 -0.000432558 7 1 -0.000076883 -0.000042376 -0.000064525 8 1 0.000043658 -0.000002775 0.000005665 9 1 0.000005339 0.000009193 0.000042811 10 1 0.000332412 -0.000075750 0.000393816 11 1 -0.000075805 -0.000042713 -0.000065570 12 1 0.000357631 -0.000083627 0.000369369 13 1 -0.000070761 0.000023513 -0.000079438 14 1 0.000381127 0.000169226 0.000312141 15 1 0.000355907 0.000177103 0.000336588 16 1 -0.000069682 0.000023176 -0.000080483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432558 RMS 0.000234881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000493075 RMS 0.000115694 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 0.01423 0.01619 0.01943 0.02059 Eigenvalues --- 0.04130 0.04134 0.05077 0.05309 0.05532 Eigenvalues --- 0.06291 0.06463 0.06644 0.06896 0.07013 Eigenvalues --- 0.07741 0.07871 0.08190 0.08286 0.08701 Eigenvalues --- 0.09843 0.10321 0.10966 0.14954 0.14977 Eigenvalues --- 0.15914 0.19256 0.21272 0.35978 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36367 0.36755 0.38164 0.39355 0.41485 Eigenvalues --- 0.43149 0.444721000.000001000.000001000.00000 Eigenvalues --- 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 0.00308 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00308 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01138 0.00984 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00464 -0.00464 -0.00917 0.01138 -0.00984 A10 A11 A12 A13 A14 1 -0.01054 0.01419 0.00123 0.00917 -0.01419 A15 A16 A17 A18 A19 1 0.01054 0.00984 -0.01138 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00464 -0.00464 -0.00984 0.01138 0.00123 A25 A26 A27 A28 A29 1 0.00917 0.01054 -0.01419 -0.00917 0.01419 A30 D1 D2 D3 D4 1 -0.01054 -0.08285 -0.08190 -0.08886 -0.08792 D5 D6 D7 D8 D9 1 -0.09700 -0.08285 -0.08886 -0.09605 -0.08190 D10 D11 D12 D13 D14 1 -0.08792 0.20349 0.21116 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21560 0.21237 0.21116 0.21884 0.21560 D20 D21 D22 D23 D24 1 -0.09700 -0.09605 -0.08886 -0.08792 -0.08285 D25 D26 D27 D28 D29 1 -0.08190 -0.08886 -0.08285 -0.08792 -0.08190 D30 D31 D32 D33 D34 1 -0.09700 -0.09605 0.20349 0.21116 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21560 0.21237 0.21116 0.21884 D40 D41 D42 1 0.21560 -0.09700 -0.09605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.00308 0.00000 0.00599 2 R2 0.00418 0.00000 0.00000 0.01423 3 R3 0.00347 0.00000 0.00000 0.01619 4 R4 -0.06460 -0.00308 -0.00002 0.01943 5 R5 0.00000 0.00000 0.00000 0.02059 6 R6 0.57932 0.00000 0.00000 0.04130 7 R7 -0.00418 0.00000 0.00000 0.04134 8 R8 -0.00347 0.00000 -0.00009 0.05077 9 R9 -0.06460 0.00308 0.00000 0.05309 10 R10 -0.00347 0.00000 0.00000 0.05532 11 R11 -0.00418 0.00000 0.00000 0.06291 12 R12 0.06460 -0.00308 0.00000 0.06463 13 R13 0.00000 0.00000 0.00000 0.06644 14 R14 0.00347 0.00000 0.00000 0.06896 15 R15 0.00418 0.00000 -0.00023 0.07013 16 R16 -0.57932 0.00000 0.00003 0.07741 17 A1 -0.04606 -0.01138 0.00000 0.07871 18 A2 -0.02040 0.00984 0.00000 0.08190 19 A3 -0.01832 -0.00123 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08701 21 A5 -0.00987 0.00464 0.00000 0.09843 22 A6 0.00987 -0.00464 -0.00008 0.10321 23 A7 -0.10816 -0.00917 0.00018 0.10966 24 A8 0.04606 0.01138 0.00000 0.14954 25 A9 0.02040 -0.00984 0.00000 0.14977 26 A10 -0.04620 -0.01054 0.00000 0.15914 27 A11 -0.00873 0.01419 0.00000 0.19256 28 A12 0.01832 0.00123 0.00019 0.21272 29 A13 -0.10816 0.00917 -0.00030 0.35978 30 A14 -0.00873 -0.01419 0.00000 0.36028 31 A15 -0.04620 0.01054 0.00000 0.36028 32 A16 0.02040 0.00984 0.00000 0.36028 33 A17 0.04606 -0.01138 0.00000 0.36059 34 A18 0.01832 -0.00123 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00987 0.00464 0.00000 0.36367 37 A21 -0.00987 -0.00464 0.00042 0.36755 38 A22 -0.02040 -0.00984 0.00087 0.38164 39 A23 -0.04606 0.01138 0.00000 0.39355 40 A24 -0.01832 0.00123 0.00000 0.41485 41 A25 0.10816 0.00917 0.00000 0.43149 42 A26 0.04620 0.01054 -0.00015 0.44472 43 A27 0.00873 -0.01419 0.000001000.00000 44 A28 0.10816 -0.00917 0.000001000.00000 45 A29 0.00873 0.01419 0.000001000.00000 46 A30 0.04620 -0.01054 0.000001000.00000 47 D1 0.16630 -0.08285 0.000001000.00000 48 D2 0.16429 -0.08190 0.000001000.00000 49 D3 -0.01370 -0.08886 0.000001000.00000 50 D4 -0.01571 -0.08792 0.000001000.00000 51 D5 0.05464 -0.09700 0.000001000.00000 52 D6 0.16630 -0.08285 0.000001000.00000 53 D7 -0.01370 -0.08886 0.000001000.00000 54 D8 0.05263 -0.09605 0.000001000.00000 55 D9 0.16429 -0.08190 0.000001000.00000 56 D10 -0.01571 -0.08792 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 0.00067 0.21116 0.000001000.00000 59 D13 0.01192 0.20793 0.000001000.00000 60 D14 -0.01192 0.20793 0.000001000.00000 61 D15 -0.01125 0.21560 0.000001000.00000 62 D16 0.00000 0.21237 0.000001000.00000 63 D17 -0.00067 0.21116 0.000001000.00000 64 D18 0.00000 0.21884 0.000001000.00000 65 D19 0.01125 0.21560 0.000001000.00000 66 D20 -0.05464 -0.09700 0.000001000.00000 67 D21 -0.05263 -0.09605 0.000001000.00000 68 D22 0.01370 -0.08886 0.000001000.00000 69 D23 0.01571 -0.08792 0.000001000.00000 70 D24 -0.16630 -0.08285 0.000001000.00000 71 D25 -0.16429 -0.08190 0.000001000.00000 72 D26 0.01370 -0.08886 0.000001000.00000 73 D27 -0.16630 -0.08285 0.000001000.00000 74 D28 0.01571 -0.08792 0.000001000.00000 75 D29 -0.16429 -0.08190 0.000001000.00000 76 D30 0.05464 -0.09700 0.000001000.00000 77 D31 0.05263 -0.09605 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 0.00067 0.21116 0.000001000.00000 80 D34 0.01192 0.20793 0.000001000.00000 81 D35 -0.01192 0.20793 0.000001000.00000 82 D36 -0.01125 0.21560 0.000001000.00000 83 D37 0.00000 0.21237 0.000001000.00000 84 D38 -0.00067 0.21116 0.000001000.00000 85 D39 0.00000 0.21884 0.000001000.00000 86 D40 0.01125 0.21560 0.000001000.00000 87 D41 -0.05464 -0.09700 0.000001000.00000 88 D42 -0.05263 -0.09605 0.000001000.00000 RFO step: Lambda0=5.989858782D-03 Lambda=-4.20866424D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049606 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00007 0.00000 -0.00012 -0.00019 2.61045 R2 2.02947 0.00002 0.00000 0.00000 0.00000 2.02947 R3 2.02880 0.00049 0.00000 0.00125 0.00180 2.03061 R4 2.61064 -0.00007 0.00000 -0.00013 -0.00019 2.61045 R5 2.03406 -0.00004 0.00000 0.00000 0.00000 2.03406 R6 4.04417 -0.00001 0.00000 -0.00018 -0.00010 4.04407 R7 2.02947 0.00002 0.00000 0.00000 0.00000 2.02947 R8 2.02880 0.00049 0.00000 0.00125 0.00180 2.03061 R9 2.61064 -0.00007 0.00000 -0.00012 -0.00019 2.61045 R10 2.02880 0.00049 0.00000 0.00125 0.00180 2.03061 R11 2.02947 0.00002 0.00000 0.00000 0.00000 2.02947 R12 2.61064 -0.00007 0.00000 -0.00013 -0.00019 2.61045 R13 2.03406 -0.00004 0.00000 0.00000 0.00000 2.03406 R14 2.02880 0.00049 0.00000 0.00125 0.00180 2.03061 R15 2.02947 0.00002 0.00000 0.00000 0.00000 2.02947 R16 4.04417 -0.00001 0.00000 -0.00018 -0.00010 4.04407 A1 2.08835 -0.00002 0.00000 -0.00016 -0.00018 2.08817 A2 2.07542 -0.00007 0.00000 -0.00077 -0.00111 2.07431 A3 2.00035 0.00009 0.00000 0.00109 0.00158 2.00192 A4 2.12311 0.00012 0.00000 0.00050 0.00071 2.12381 A5 2.05030 -0.00006 0.00000 -0.00026 -0.00037 2.04992 A6 2.05030 -0.00006 0.00000 -0.00027 -0.00037 2.04992 A7 1.80432 -0.00001 0.00000 0.00009 0.00010 1.80442 A8 2.08835 -0.00002 0.00000 -0.00013 -0.00018 2.08817 A9 2.07542 -0.00007 0.00000 -0.00080 -0.00111 2.07431 A10 1.76386 0.00003 0.00000 -0.00006 -0.00013 1.76374 A11 1.59541 -0.00002 0.00000 -0.00031 -0.00049 1.59492 A12 2.00035 0.00009 0.00000 0.00109 0.00158 2.00192 A13 1.80432 -0.00001 0.00000 0.00012 0.00010 1.80442 A14 1.59541 -0.00002 0.00000 -0.00035 -0.00049 1.59492 A15 1.76386 0.00003 0.00000 -0.00003 -0.00013 1.76374 A16 2.07542 -0.00007 0.00000 -0.00077 -0.00111 2.07431 A17 2.08835 -0.00002 0.00000 -0.00016 -0.00018 2.08817 A18 2.00035 0.00009 0.00000 0.00109 0.00158 2.00192 A19 2.12311 0.00012 0.00000 0.00050 0.00071 2.12381 A20 2.05030 -0.00006 0.00000 -0.00026 -0.00037 2.04992 A21 2.05030 -0.00006 0.00000 -0.00027 -0.00037 2.04992 A22 2.07542 -0.00007 0.00000 -0.00080 -0.00111 2.07431 A23 2.08835 -0.00002 0.00000 -0.00013 -0.00018 2.08817 A24 2.00035 0.00009 0.00000 0.00109 0.00158 2.00192 A25 1.80432 -0.00001 0.00000 0.00012 0.00010 1.80442 A26 1.76386 0.00003 0.00000 -0.00003 -0.00013 1.76374 A27 1.59541 -0.00002 0.00000 -0.00035 -0.00049 1.59492 A28 1.80432 -0.00001 0.00000 0.00009 0.00010 1.80442 A29 1.59541 -0.00002 0.00000 -0.00031 -0.00049 1.59492 A30 1.76386 0.00003 0.00000 -0.00006 -0.00013 1.76374 D1 3.07232 -0.00003 0.00000 -0.00068 -0.00077 3.07155 D2 0.30370 0.00000 0.00000 -0.00053 -0.00055 0.30314 D3 -0.60105 0.00001 0.00000 -0.00005 0.00029 -0.60076 D4 2.91351 0.00003 0.00000 0.00010 0.00051 2.91402 D5 -1.13072 0.00005 0.00000 0.00034 0.00060 -1.13012 D6 -3.07232 0.00003 0.00000 0.00041 0.00077 -3.07155 D7 0.60105 -0.00001 0.00000 -0.00023 -0.00029 0.60076 D8 1.63790 0.00002 0.00000 0.00020 0.00038 1.63829 D9 -0.30370 0.00000 0.00000 0.00027 0.00055 -0.30314 D10 -2.91351 -0.00003 0.00000 -0.00038 -0.00051 -2.91402 D11 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D12 2.09783 -0.00008 0.00000 -0.00057 -0.00128 2.09655 D13 -2.17086 0.00001 0.00000 0.00046 0.00021 -2.17065 D14 2.17086 -0.00001 0.00000 0.00019 -0.00021 2.17065 D15 -2.01450 -0.00009 0.00000 -0.00069 -0.00149 -2.01599 D16 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D17 -2.09783 0.00008 0.00000 0.00123 0.00128 -2.09655 D18 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 D19 2.01450 0.00009 0.00000 0.00138 0.00149 2.01599 D20 1.13072 -0.00005 0.00000 -0.00065 -0.00060 1.13012 D21 -1.63790 -0.00002 0.00000 -0.00051 -0.00038 -1.63829 D22 -0.60105 0.00001 0.00000 -0.00005 0.00029 -0.60076 D23 2.91351 0.00003 0.00000 0.00010 0.00051 2.91402 D24 3.07232 -0.00003 0.00000 -0.00068 -0.00077 3.07155 D25 0.30370 0.00000 0.00000 -0.00053 -0.00055 0.30314 D26 0.60105 -0.00001 0.00000 -0.00023 -0.00029 0.60076 D27 -3.07232 0.00003 0.00000 0.00041 0.00077 -3.07155 D28 -2.91351 -0.00003 0.00000 -0.00038 -0.00051 -2.91402 D29 -0.30370 0.00000 0.00000 0.00027 0.00055 -0.30314 D30 1.13072 -0.00005 0.00000 -0.00065 -0.00060 1.13012 D31 -1.63790 -0.00002 0.00000 -0.00051 -0.00038 -1.63829 D32 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D33 -2.09783 0.00008 0.00000 0.00123 0.00128 -2.09655 D34 2.17086 -0.00001 0.00000 0.00019 -0.00021 2.17065 D35 -2.17086 0.00001 0.00000 0.00046 0.00021 -2.17065 D36 2.01450 0.00009 0.00000 0.00138 0.00149 2.01599 D37 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D38 2.09783 -0.00008 0.00000 -0.00057 -0.00128 2.09655 D39 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 D40 -2.01450 -0.00009 0.00000 -0.00069 -0.00149 -2.01599 D41 -1.13072 0.00005 0.00000 0.00034 0.00060 -1.13012 D42 1.63790 0.00002 0.00000 0.00020 0.00038 1.63829 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.001871 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.702653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664997 3.324785 0.194808 2 6 0 1.912899 2.168064 0.262510 3 6 0 2.447230 0.981210 0.725226 4 6 0 3.946560 0.512940 -0.728201 5 6 0 3.860342 1.559839 -1.625312 6 6 0 4.164326 2.856515 -1.258619 7 1 0 2.236336 4.212962 -0.230345 8 1 0 1.037073 2.108472 -0.360363 9 1 0 3.233294 1.422549 -2.489345 10 1 0 4.947739 3.022588 -0.542139 11 1 0 4.024211 3.654574 -1.963483 12 1 0 3.412085 3.502203 0.946500 13 1 0 1.852943 0.086942 0.703491 14 1 0 3.180868 1.013876 1.509679 15 1 0 4.716522 0.534261 0.021040 16 1 0 3.640819 -0.471447 -1.029647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381390 0.000000 3 C 2.412698 1.381390 0.000000 4 C 3.225031 2.802985 2.140027 0.000000 5 C 2.802985 2.779630 2.802985 1.381390 0.000000 6 C 2.140027 2.802985 3.225031 2.412698 1.381390 7 H 1.073948 2.128175 3.376658 4.106446 3.409163 8 H 2.106601 1.076379 2.106601 3.338584 3.141965 9 H 3.338584 3.141965 3.338584 2.106601 1.076379 10 H 2.417711 3.253909 3.467849 2.708378 2.120219 11 H 2.571856 3.409163 4.106446 3.376658 2.128175 12 H 1.074550 2.120219 2.708378 3.467849 3.253909 13 H 3.376658 2.128175 1.073948 2.571856 3.409163 14 H 2.708378 2.120219 1.074550 2.417711 3.253909 15 H 3.467849 3.253909 2.417711 1.074550 2.120219 16 H 4.106446 3.409163 2.571856 1.073948 2.128175 6 7 8 9 10 6 C 0.000000 7 H 2.571856 0.000000 8 H 3.338584 2.425699 0.000000 9 H 2.106601 3.726045 3.134715 0.000000 10 H 1.074550 2.977569 4.020193 3.048123 0.000000 11 H 1.073948 2.551874 3.726045 2.425699 1.809013 12 H 2.417711 1.809013 3.048123 4.020193 2.191873 13 H 4.106446 4.247715 2.425699 3.726045 4.443801 14 H 3.467849 3.762178 3.048123 4.020193 3.371455 15 H 2.708378 4.443801 4.020193 3.048123 2.561719 16 H 3.376658 4.955315 3.726045 2.425699 3.762178 11 12 13 14 15 11 H 0.000000 12 H 2.977569 0.000000 13 H 4.955315 3.762178 0.000000 14 H 4.443801 2.561719 1.809013 0.000000 15 H 3.762178 3.371455 2.977569 2.191873 0.000000 16 H 4.247715 4.443801 2.551874 2.977569 1.809013 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 1.206349 1.070014 0.178314 2 6 0 0.000000 1.389815 -0.413875 3 6 0 -1.206349 1.070014 0.178314 4 6 0 -1.206349 -1.070014 0.178314 5 6 0 0.000000 -1.389815 -0.413875 6 6 0 1.206349 -1.070014 0.178314 7 1 0 2.123858 1.275937 -0.340470 8 1 0 0.000000 1.567358 -1.475511 9 1 0 0.000000 -1.567358 -1.475511 10 1 0 1.280859 -1.095937 1.249965 11 1 0 2.123858 -1.275937 -0.340470 12 1 0 1.280859 1.095937 1.249965 13 1 0 -2.123858 1.275937 -0.340470 14 1 0 -1.280859 1.095937 1.249965 15 1 0 -1.280859 -1.095937 1.249965 16 1 0 -2.123858 -1.275937 -0.340470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351053 3.7586656 2.3802413 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 228.8309919314 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) = -231.602802130 A.U. after 8 cycles Convg = 0.1521D-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 0.000185663 0.000052899 0.000124104 2 6 -0.000059112 0.000004661 -0.000003675 3 6 0.000178288 -0.000026475 0.000142069 4 6 0.000130343 -0.000011501 0.000188545 5 6 -0.000003149 -0.000012817 -0.000057924 6 6 0.000137719 0.000067873 0.000170581 7 1 0.000004031 -0.000000550 0.000042193 8 1 0.000013368 -0.000003593 -0.000010388 9 1 -0.000010743 0.000003937 0.000012985 10 1 -0.000153756 -0.000016940 -0.000177231 11 1 0.000040058 -0.000011802 0.000007268 12 1 -0.000176669 -0.000009783 -0.000155019 13 1 0.000005736 0.000017801 0.000038039 14 1 -0.000178227 -0.000026551 -0.000151224 15 1 -0.000155314 -0.000033707 -0.000173436 16 1 0.000041763 0.000006549 0.000003115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188545 RMS 0.000096489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232888 RMS 0.000051959 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 0.01816 0.01976 0.02059 Eigenvalues --- 0.04128 0.04135 0.05103 0.05310 0.05535 Eigenvalues --- 0.06294 0.06314 0.06463 0.06646 0.06895 Eigenvalues --- 0.07873 0.07930 0.08190 0.08286 0.08703 Eigenvalues --- 0.09618 0.09842 0.10443 0.14955 0.14977 Eigenvalues --- 0.15915 0.19263 0.20572 0.35972 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36367 0.36985 0.38597 0.39357 0.41489 Eigenvalues --- 0.43149 0.447071000.000001000.000001000.00000 Eigenvalues --- 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 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01138 0.00985 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00464 -0.00464 -0.00917 0.01138 -0.00985 A10 A11 A12 A13 A14 1 -0.01054 0.01418 0.00123 0.00917 -0.01418 A15 A16 A17 A18 A19 1 0.01054 0.00985 -0.01138 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00464 -0.00464 -0.00985 0.01138 0.00123 A25 A26 A27 A28 A29 1 0.00917 0.01054 -0.01418 -0.00917 0.01418 A30 D1 D2 D3 D4 1 -0.01054 -0.08285 -0.08190 -0.08885 -0.08791 D5 D6 D7 D8 D9 1 -0.09699 -0.08285 -0.08886 -0.09605 -0.08190 D10 D11 D12 D13 D14 1 -0.08791 0.20349 0.21116 0.20793 0.20793 D15 D16 D17 D18 D19 1 0.21561 0.21238 0.21116 0.21884 0.21561 D20 D21 D22 D23 D24 1 -0.09699 -0.09605 -0.08885 -0.08791 -0.08285 D25 D26 D27 D28 D29 1 -0.08190 -0.08886 -0.08285 -0.08791 -0.08190 D30 D31 D32 D33 D34 1 -0.09699 -0.09605 0.20349 0.21116 0.20793 D35 D36 D37 D38 D39 1 0.20793 0.21561 0.21238 0.21116 0.21884 D40 D41 D42 1 0.21561 -0.09699 -0.09605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.00307 0.00000 0.00599 2 R2 0.00418 0.00000 0.00000 0.01423 3 R3 0.00347 0.00000 -0.00003 0.01816 4 R4 -0.06460 -0.00307 0.00000 0.01976 5 R5 0.00000 0.00000 0.00000 0.02059 6 R6 0.57936 0.00000 0.00000 0.04128 7 R7 -0.00418 0.00000 0.00000 0.04135 8 R8 -0.00347 0.00000 0.00004 0.05103 9 R9 -0.06460 0.00307 0.00000 0.05310 10 R10 -0.00347 0.00000 0.00000 0.05535 11 R11 -0.00418 0.00000 0.00000 0.06294 12 R12 0.06460 -0.00307 -0.00004 0.06314 13 R13 0.00000 0.00000 0.00000 0.06463 14 R14 0.00347 0.00000 0.00000 0.06646 15 R15 0.00418 0.00000 0.00000 0.06895 16 R16 -0.57936 0.00000 0.00000 0.07873 17 A1 -0.04605 -0.01138 0.00002 0.07930 18 A2 -0.02035 0.00985 0.00000 0.08190 19 A3 -0.01832 -0.00123 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08703 21 A5 -0.00987 0.00464 -0.00003 0.09618 22 A6 0.00987 -0.00464 0.00000 0.09842 23 A7 -0.10818 -0.00917 0.00002 0.10443 24 A8 0.04605 0.01138 0.00000 0.14955 25 A9 0.02035 -0.00985 0.00000 0.14977 26 A10 -0.04624 -0.01054 0.00000 0.15915 27 A11 -0.00880 0.01418 0.00000 0.19263 28 A12 0.01832 0.00123 0.00003 0.20572 29 A13 -0.10818 0.00917 0.00009 0.35972 30 A14 -0.00880 -0.01418 0.00000 0.36028 31 A15 -0.04624 0.01054 0.00000 0.36028 32 A16 0.02035 0.00985 0.00000 0.36028 33 A17 0.04605 -0.01138 0.00000 0.36059 34 A18 0.01832 -0.00123 0.00000 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.00987 0.00464 0.00000 0.36367 37 A21 -0.00987 -0.00464 -0.00012 0.36985 38 A22 -0.02035 -0.00985 -0.00044 0.38597 39 A23 -0.04605 0.01138 0.00000 0.39357 40 A24 -0.01832 0.00123 0.00000 0.41489 41 A25 0.10818 0.00917 0.00000 0.43149 42 A26 0.04624 0.01054 0.00013 0.44707 43 A27 0.00880 -0.01418 0.000001000.00000 44 A28 0.10818 -0.00917 0.000001000.00000 45 A29 0.00880 0.01418 0.000001000.00000 46 A30 0.04624 -0.01054 0.000001000.00000 47 D1 0.16628 -0.08285 0.000001000.00000 48 D2 0.16428 -0.08190 0.000001000.00000 49 D3 -0.01368 -0.08885 0.000001000.00000 50 D4 -0.01568 -0.08791 0.000001000.00000 51 D5 0.05459 -0.09699 0.000001000.00000 52 D6 0.16628 -0.08285 0.000001000.00000 53 D7 -0.01368 -0.08886 0.000001000.00000 54 D8 0.05258 -0.09605 0.000001000.00000 55 D9 0.16428 -0.08190 0.000001000.00000 56 D10 -0.01568 -0.08791 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 0.00069 0.21116 0.000001000.00000 59 D13 0.01193 0.20793 0.000001000.00000 60 D14 -0.01193 0.20793 0.000001000.00000 61 D15 -0.01125 0.21561 0.000001000.00000 62 D16 0.00000 0.21238 0.000001000.00000 63 D17 -0.00069 0.21116 0.000001000.00000 64 D18 0.00000 0.21884 0.000001000.00000 65 D19 0.01125 0.21561 0.000001000.00000 66 D20 -0.05459 -0.09699 0.000001000.00000 67 D21 -0.05258 -0.09605 0.000001000.00000 68 D22 0.01368 -0.08885 0.000001000.00000 69 D23 0.01568 -0.08791 0.000001000.00000 70 D24 -0.16628 -0.08285 0.000001000.00000 71 D25 -0.16428 -0.08190 0.000001000.00000 72 D26 0.01368 -0.08886 0.000001000.00000 73 D27 -0.16628 -0.08285 0.000001000.00000 74 D28 0.01568 -0.08791 0.000001000.00000 75 D29 -0.16428 -0.08190 0.000001000.00000 76 D30 0.05459 -0.09699 0.000001000.00000 77 D31 0.05258 -0.09605 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 0.00069 0.21116 0.000001000.00000 80 D34 0.01193 0.20793 0.000001000.00000 81 D35 -0.01193 0.20793 0.000001000.00000 82 D36 -0.01125 0.21561 0.000001000.00000 83 D37 0.00000 0.21238 0.000001000.00000 84 D38 -0.00069 0.21116 0.000001000.00000 85 D39 0.00000 0.21884 0.000001000.00000 86 D40 0.01125 0.21561 0.000001000.00000 87 D41 -0.05459 -0.09699 0.000001000.00000 88 D42 -0.05258 -0.09605 0.000001000.00000 RFO step: Lambda0=5.989280730D-03 Lambda=-7.26781978D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059302 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00005 0.00000 0.00013 -0.00006 2.61039 R2 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R3 2.03061 -0.00023 0.00000 -0.00059 0.00092 2.03153 R4 2.61045 0.00005 0.00000 0.00010 -0.00006 2.61039 R5 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03405 R6 4.04407 0.00002 0.00000 -0.00030 -0.00011 4.04396 R7 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R8 2.03061 -0.00023 0.00000 -0.00059 0.00092 2.03153 R9 2.61045 0.00005 0.00000 0.00013 -0.00006 2.61039 R10 2.03061 -0.00023 0.00000 -0.00059 0.00092 2.03153 R11 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R12 2.61045 0.00005 0.00000 0.00010 -0.00006 2.61039 R13 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03405 R14 2.03061 -0.00023 0.00000 -0.00059 0.00092 2.03153 R15 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R16 4.04407 0.00002 0.00000 -0.00030 -0.00011 4.04396 A1 2.08817 0.00000 0.00000 -0.00009 -0.00013 2.08804 A2 2.07431 0.00001 0.00000 0.00007 -0.00084 2.07346 A3 2.00192 -0.00002 0.00000 -0.00029 0.00104 2.00296 A4 2.12381 0.00001 0.00000 0.00002 0.00058 2.12440 A5 2.04992 -0.00001 0.00000 -0.00003 -0.00035 2.04957 A6 2.04992 -0.00001 0.00000 -0.00007 -0.00035 2.04957 A7 1.80442 -0.00001 0.00000 0.00000 0.00002 1.80444 A8 2.08817 0.00000 0.00000 0.00001 -0.00013 2.08804 A9 2.07431 0.00001 0.00000 -0.00002 -0.00084 2.07346 A10 1.76374 0.00002 0.00000 0.00027 0.00008 1.76382 A11 1.59492 0.00002 0.00000 0.00029 -0.00020 1.59473 A12 2.00192 -0.00002 0.00000 -0.00028 0.00104 2.00296 A13 1.80442 -0.00001 0.00000 0.00008 0.00002 1.80444 A14 1.59492 0.00002 0.00000 0.00017 -0.00020 1.59473 A15 1.76374 0.00002 0.00000 0.00036 0.00008 1.76382 A16 2.07431 0.00001 0.00000 0.00007 -0.00084 2.07346 A17 2.08817 0.00000 0.00000 -0.00009 -0.00013 2.08804 A18 2.00192 -0.00002 0.00000 -0.00029 0.00104 2.00296 A19 2.12381 0.00001 0.00000 0.00002 0.00058 2.12440 A20 2.04992 -0.00001 0.00000 -0.00003 -0.00035 2.04957 A21 2.04992 -0.00001 0.00000 -0.00007 -0.00035 2.04957 A22 2.07431 0.00001 0.00000 -0.00002 -0.00084 2.07346 A23 2.08817 0.00000 0.00000 0.00001 -0.00013 2.08804 A24 2.00192 -0.00002 0.00000 -0.00028 0.00104 2.00296 A25 1.80442 -0.00001 0.00000 0.00008 0.00002 1.80444 A26 1.76374 0.00002 0.00000 0.00036 0.00008 1.76382 A27 1.59492 0.00002 0.00000 0.00017 -0.00020 1.59473 A28 1.80442 -0.00001 0.00000 0.00000 0.00002 1.80444 A29 1.59492 0.00002 0.00000 0.00029 -0.00020 1.59473 A30 1.76374 0.00002 0.00000 0.00027 0.00008 1.76382 D1 3.07155 0.00002 0.00000 -0.00005 -0.00031 3.07125 D2 0.30314 0.00002 0.00000 0.00020 0.00013 0.30328 D3 -0.60076 -0.00001 0.00000 -0.00079 0.00014 -0.60062 D4 2.91402 -0.00001 0.00000 -0.00054 0.00058 2.91460 D5 -1.13012 -0.00001 0.00000 -0.00032 0.00036 -1.12976 D6 -3.07155 -0.00002 0.00000 -0.00066 0.00031 -3.07125 D7 0.60076 0.00001 0.00000 0.00002 -0.00014 0.60062 D8 1.63829 -0.00001 0.00000 -0.00057 -0.00008 1.63821 D9 -0.30314 -0.00002 0.00000 -0.00090 -0.00013 -0.30328 D10 -2.91402 0.00001 0.00000 -0.00022 -0.00058 -2.91460 D11 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 D12 2.09655 0.00001 0.00000 0.00101 -0.00093 2.09562 D13 -2.17065 0.00000 0.00000 0.00080 0.00010 -2.17054 D14 2.17065 0.00000 0.00000 0.00100 -0.00010 2.17054 D15 -2.01599 0.00001 0.00000 0.00113 -0.00104 -2.01703 D16 0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 D17 -2.09655 -0.00001 0.00000 0.00081 0.00093 -2.09562 D18 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 D19 2.01599 -0.00001 0.00000 0.00073 0.00104 2.01703 D20 1.13012 0.00001 0.00000 -0.00051 -0.00036 1.12976 D21 -1.63829 0.00001 0.00000 -0.00026 0.00008 -1.63821 D22 -0.60076 -0.00001 0.00000 -0.00079 0.00014 -0.60062 D23 2.91402 -0.00001 0.00000 -0.00054 0.00058 2.91460 D24 3.07155 0.00002 0.00000 -0.00005 -0.00031 3.07125 D25 0.30314 0.00002 0.00000 0.00020 0.00013 0.30328 D26 0.60076 0.00001 0.00000 0.00002 -0.00014 0.60062 D27 -3.07155 -0.00002 0.00000 -0.00066 0.00031 -3.07125 D28 -2.91402 0.00001 0.00000 -0.00022 -0.00058 -2.91460 D29 -0.30314 -0.00002 0.00000 -0.00090 -0.00013 -0.30328 D30 1.13012 0.00001 0.00000 -0.00051 -0.00036 1.12976 D31 -1.63829 0.00001 0.00000 -0.00026 0.00008 -1.63821 D32 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 D33 -2.09655 -0.00001 0.00000 0.00081 0.00093 -2.09562 D34 2.17065 0.00000 0.00000 0.00100 -0.00010 2.17054 D35 -2.17065 0.00000 0.00000 0.00080 0.00010 -2.17054 D36 2.01599 -0.00001 0.00000 0.00073 0.00104 2.01703 D37 0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 D38 2.09655 0.00001 0.00000 0.00101 -0.00093 2.09562 D39 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 D40 -2.01599 0.00001 0.00000 0.00113 -0.00104 -2.01703 D41 -1.13012 -0.00001 0.00000 -0.00032 0.00036 -1.12976 D42 1.63829 -0.00001 0.00000 -0.00057 -0.00008 1.63821 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy= 2.469043D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3163 1.5091 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0746 1.0747 1.0848 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3814 1.5091 1.3163 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5527 3.2259 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0746 1.0848 1.0747 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3814 1.5091 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0746 1.0848 1.0747 -DE/DX = -0.0002 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3163 1.5091 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0746 1.0747 1.0848 -DE/DX = -0.0002 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.2259 1.5527 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6435 121.8619 112.734 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8491 121.8191 112.8481 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7017 116.3187 107.699 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6855 124.8019 124.8019 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.452 119.677 115.5127 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.452 115.5127 119.677 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3858 100.0 64.1187 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6435 112.734 121.8619 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8491 112.8481 121.8191 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0546 111.2115 98.0467 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3824 112.3255 108.8814 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7017 107.699 116.3187 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3858 100.0 64.1187 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3824 112.3255 108.8814 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0546 111.2115 98.0467 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8491 112.8481 121.8191 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6435 112.734 121.8619 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7017 107.699 116.3187 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6855 124.8019 124.8019 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.452 115.5127 119.677 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.452 119.677 115.5127 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8491 121.8191 112.8481 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6435 121.8619 112.734 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7017 116.3187 107.699 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3858 64.1187 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0546 98.0467 111.2115 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3824 108.8814 112.3255 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3858 64.1187 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3824 108.8814 112.3255 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0546 98.0467 111.2115 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.987 179.0672 -127.1611 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3689 0.1732 53.9036 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.421 -1.158 -4.8689 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9609 179.948 176.1959 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7513 -114.6602 -95.8645 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.987 127.1611 -179.0672 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.421 4.8689 1.158 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8668 64.2751 83.0295 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3689 -53.9036 -0.1732 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9609 -176.1959 -179.948 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1235 119.9099 116.9626 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3688 -119.2989 -121.5987 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3688 119.2989 121.5987 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5077 -120.7912 -121.4388 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1235 -119.9099 -116.9626 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5077 120.7912 121.4388 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7513 114.6602 95.8645 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8668 -64.2751 -83.0295 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.421 -4.8689 -1.158 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9609 176.1959 179.948 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.987 -127.1611 179.0672 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3689 53.9036 0.1732 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.421 1.158 4.8689 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.987 -179.0672 127.1611 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9609 -179.948 -176.1959 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3689 -0.1732 -53.9036 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7513 95.8645 114.6602 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8668 -83.0295 -64.2751 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1235 -116.9626 -119.9099 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3688 121.5987 119.2989 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3688 -121.5987 -119.2989 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5077 121.4388 120.7912 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1235 116.9626 119.9099 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5077 -121.4388 -120.7912 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7513 -95.8645 -114.6602 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8668 83.0295 64.2751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664997 3.324785 0.194808 2 6 0 1.912899 2.168064 0.262510 3 6 0 2.447230 0.981210 0.725226 4 6 0 3.946560 0.512940 -0.728201 5 6 0 3.860342 1.559839 -1.625312 6 6 0 4.164326 2.856515 -1.258619 7 1 0 2.236336 4.212962 -0.230345 8 1 0 1.037073 2.108472 -0.360363 9 1 0 3.233294 1.422549 -2.489345 10 1 0 4.947739 3.022588 -0.542139 11 1 0 4.024211 3.654574 -1.963483 12 1 0 3.412085 3.502203 0.946500 13 1 0 1.852943 0.086942 0.703491 14 1 0 3.180868 1.013876 1.509679 15 1 0 4.716522 0.534261 0.021040 16 1 0 3.640819 -0.471447 -1.029647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381390 0.000000 3 C 2.412698 1.381390 0.000000 4 C 3.225031 2.802985 2.140027 0.000000 5 C 2.802985 2.779630 2.802985 1.381390 0.000000 6 C 2.140027 2.802985 3.225031 2.412698 1.381390 7 H 1.073948 2.128175 3.376658 4.106446 3.409163 8 H 2.106601 1.076379 2.106601 3.338584 3.141965 9 H 3.338584 3.141965 3.338584 2.106601 1.076379 10 H 2.417711 3.253909 3.467849 2.708378 2.120219 11 H 2.571856 3.409163 4.106446 3.376658 2.128175 12 H 1.074550 2.120219 2.708378 3.467849 3.253909 13 H 3.376658 2.128175 1.073948 2.571856 3.409163 14 H 2.708378 2.120219 1.074550 2.417711 3.253909 15 H 3.467849 3.253909 2.417711 1.074550 2.120219 16 H 4.106446 3.409163 2.571856 1.073948 2.128175 6 7 8 9 10 6 C 0.000000 7 H 2.571856 0.000000 8 H 3.338584 2.425699 0.000000 9 H 2.106601 3.726045 3.134715 0.000000 10 H 1.074550 2.977569 4.020193 3.048123 0.000000 11 H 1.073948 2.551874 3.726045 2.425699 1.809013 12 H 2.417711 1.809013 3.048123 4.020193 2.191873 13 H 4.106446 4.247715 2.425699 3.726045 4.443801 14 H 3.467849 3.762178 3.048123 4.020193 3.371455 15 H 2.708378 4.443801 4.020193 3.048123 2.561719 16 H 3.376658 4.955315 3.726045 2.425699 3.762178 11 12 13 14 15 11 H 0.000000 12 H 2.977569 0.000000 13 H 4.955315 3.762178 0.000000 14 H 4.443801 2.561719 1.809013 0.000000 15 H 3.762178 3.371455 2.977569 2.191873 0.000000 16 H 4.247715 4.443801 2.551874 2.977569 1.809013 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 1.206349 1.070014 0.178314 2 6 0 0.000000 1.389815 -0.413875 3 6 0 -1.206349 1.070014 0.178314 4 6 0 -1.206349 -1.070014 0.178314 5 6 0 0.000000 -1.389815 -0.413875 6 6 0 1.206349 -1.070014 0.178314 7 1 0 2.123858 1.275937 -0.340470 8 1 0 0.000000 1.567358 -1.475511 9 1 0 0.000000 -1.567358 -1.475511 10 1 0 1.280859 -1.095937 1.249965 11 1 0 2.123858 -1.275937 -0.340470 12 1 0 1.280859 1.095937 1.249965 13 1 0 -2.123858 1.275937 -0.340470 14 1 0 -1.280859 1.095937 1.249965 15 1 0 -1.280859 -1.095937 1.249965 16 1 0 -2.123858 -1.275937 -0.340470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351053 3.7586656 2.3802413 ********************************************************************** 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 -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03910 -0.94465 -0.87850 Alpha occ. eigenvalues -- -0.77579 -0.72498 -0.66475 -0.62741 -0.61199 Alpha occ. eigenvalues -- -0.56340 -0.54068 -0.52288 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47658 -0.31344 -0.29216 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28734 0.30568 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35696 0.37640 0.38685 Alpha virt. eigenvalues -- 0.38922 0.42532 0.43029 0.48109 0.53553 Alpha virt. eigenvalues -- 0.59319 0.63308 0.84114 0.87181 0.96818 Alpha virt. eigenvalues -- 0.96898 0.98627 1.00490 1.01014 1.07041 Alpha virt. eigenvalues -- 1.08306 1.09471 1.12971 1.16186 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25785 1.31749 1.32580 1.32647 Alpha virt. eigenvalues -- 1.36827 1.37288 1.37371 1.40831 1.41328 Alpha virt. eigenvalues -- 1.43841 1.46692 1.47379 1.61218 1.78596 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97392 2.11074 2.63471 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342185 0.439175 -0.105811 -0.020026 -0.032984 0.081160 2 C 0.439175 5.282061 0.439175 -0.032984 -0.086005 -0.032984 3 C -0.105811 0.439175 5.342185 0.081160 -0.032984 -0.020026 4 C -0.020026 -0.032984 0.081160 5.342185 0.439175 -0.105811 5 C -0.032984 -0.086005 -0.032984 0.439175 5.282061 0.439175 6 C 0.081160 -0.032984 -0.020026 -0.105811 0.439175 5.342185 7 H 0.392462 -0.044235 0.003247 0.000121 0.000418 -0.009502 8 H -0.043460 0.407755 -0.043460 0.000474 -0.000294 0.000474 9 H 0.000474 -0.000294 0.000474 -0.043460 0.407755 -0.043460 10 H -0.016295 -0.000075 0.000333 0.000914 -0.054317 0.395193 11 H -0.009502 0.000418 0.000121 0.003247 -0.044235 0.392462 12 H 0.395193 -0.054317 0.000914 0.000333 -0.000075 -0.016295 13 H 0.003247 -0.044235 0.392462 -0.009502 0.000418 0.000121 14 H 0.000914 -0.054317 0.395193 -0.016295 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016295 0.395193 -0.054317 0.000914 16 H 0.000121 0.000418 -0.009502 0.392462 -0.044235 0.003247 7 8 9 10 11 12 1 C 0.392462 -0.043460 0.000474 -0.016295 -0.009502 0.395193 2 C -0.044235 0.407755 -0.000294 -0.000075 0.000418 -0.054317 3 C 0.003247 -0.043460 0.000474 0.000333 0.000121 0.000914 4 C 0.000121 0.000474 -0.043460 0.000914 0.003247 0.000333 5 C 0.000418 -0.000294 0.407755 -0.054317 -0.044235 -0.000075 6 C -0.009502 0.000474 -0.043460 0.395193 0.392462 -0.016295 7 H 0.468297 -0.002367 -0.000007 0.000226 -0.000081 -0.023455 8 H -0.002367 0.469719 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469719 0.002373 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477474 -0.023455 -0.001580 11 H -0.000081 -0.000007 -0.002367 -0.023455 0.468297 0.000226 12 H -0.023455 0.002373 -0.000006 -0.001580 0.000226 0.477474 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000070 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001746 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000914 0.000333 0.000121 2 C -0.044235 -0.054317 -0.000075 0.000418 3 C 0.392462 0.395193 -0.016295 -0.009502 4 C -0.009502 -0.016295 0.395193 0.392462 5 C 0.000418 -0.000075 -0.054317 -0.044235 6 C 0.000121 0.000333 0.000914 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000070 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000070 -0.000004 13 H 0.468297 -0.023455 0.000226 -0.000081 14 H -0.023455 0.477474 -0.001580 0.000226 15 H 0.000226 -0.001580 0.477474 -0.023455 16 H -0.000081 0.000226 -0.023455 0.468297 Mulliken atomic charges: 1 1 C -0.427185 2 C -0.219480 3 C -0.427185 4 C -0.427185 5 C -0.219480 6 C -0.427185 7 H 0.214969 8 H 0.208768 9 H 0.208768 10 H 0.217572 11 H 0.214969 12 H 0.217572 13 H 0.214969 14 H 0.217572 15 H 0.217572 16 H 0.214969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005356 2 C -0.010713 3 C 0.005356 4 C 0.005356 5 C -0.010713 6 C 0.005356 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1576 Tot= 0.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7159 YY= -44.8269 ZZ= -36.1427 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1793 YY= -5.9317 ZZ= 2.7524 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4134 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4283 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2549 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7627 YYYY= -435.1957 ZZZZ= -89.1505 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4908 XXZZ= -68.2309 YYZZ= -76.0005 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288309919314D+02 E-N=-9.960066295480D+02 KE= 2.312122511250D+02 Symmetry A1 KE= 7.439017024938D+01 Symmetry A2 KE= 3.974661537911D+01 Symmetry B1 KE= 4.104567553438D+01 Symmetry B2 KE= 7.602978996211D+01 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|22-Mar-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||Optimisation boatTS part e modified||0,1| C,2.6649966197,3.3247851438,0.1948082639|C,1.9128985804,2.1680639863,0 .2625099341|C,2.4472302843,0.9812100402,0.7252259958|C,3.9465600624,0. 5129396111,-0.7282008443|C,3.8603423172,1.5598386795,-1.6253115698|C,4 .1643263978,2.8565147147,-1.2586185762|H,2.2363356308,4.2129624193,-0. 2303450251|H,1.0370732212,2.1084723099,-0.3603629982|H,3.2332939383,1. 4225490177,-2.4893450164|H,4.9477388015,3.0225875676,-0.5421390678|H,4 .0242107124,3.6545735686,-1.96348317|H,3.412085026,3.5022027015,0.9464 996872|H,1.8529434669,0.0869420745,0.703490784|H,3.1808682628,1.013875 7119,1.5096788898|H,4.7165220383,0.5342605779,0.0210401348|H,3.6408185 485,-0.4714467762,-1.0296473609||Version=IA32W-G03RevE.01|State=1-A1|H F=-231.6028021|RMSD=1.521e-009|RMSF=9.649e-005|Thermal=0.|Dipole=0.043 877,0.005748,0.0434108|PG=C02V [SGV(C2H2),X(C4H8)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 10:43:34 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=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ----------------------------------- Optimisation boatTS part e modified ----------------------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\New boat transition state\optimisation_boatts_partereal.chk Charge = 0 Multiplicity = 1 C,0,2.6649966197,3.3247851438,0.1948082639 C,0,1.9128985804,2.1680639863,0.2625099341 C,0,2.4472302843,0.9812100402,0.7252259958 C,0,3.9465600624,0.5129396111,-0.7282008443 C,0,3.8603423172,1.5598386795,-1.6253115698 C,0,4.1643263978,2.8565147147,-1.2586185762 H,0,2.2363356308,4.2129624193,-0.2303450251 H,0,1.0370732212,2.1084723099,-0.3603629982 H,0,3.2332939383,1.4225490177,-2.4893450164 H,0,4.9477388015,3.0225875676,-0.5421390678 H,0,4.0242107124,3.6545735686,-1.96348317 H,0,3.412085026,3.5022027015,0.9464996872 H,0,1.8529434669,0.0869420745,0.703490784 H,0,3.1808682628,1.0138757119,1.5096788898 H,0,4.7165220383,0.5342605779,0.0210401348 H,0,3.6408185485,-0.4714467762,-1.0296473609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0746 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0746 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6435 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8491 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7017 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6855 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.452 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.452 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3858 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6435 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8491 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0546 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3824 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7017 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3858 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3824 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0546 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8491 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6435 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7017 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6855 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.452 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8491 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6435 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7017 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3858 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0546 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3824 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3858 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3824 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0546 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.987 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3689 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.421 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9609 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7513 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.987 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.421 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8668 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3689 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9609 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1235 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3688 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3688 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5077 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1235 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5077 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7513 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8668 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.421 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9609 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.987 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3689 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.421 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.987 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9609 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3689 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7513 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8668 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1235 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3688 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3688 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5077 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1235 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5077 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7513 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8668 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 2.664997 3.324785 0.194808 2 6 0 1.912899 2.168064 0.262510 3 6 0 2.447230 0.981210 0.725226 4 6 0 3.946560 0.512940 -0.728201 5 6 0 3.860342 1.559839 -1.625312 6 6 0 4.164326 2.856515 -1.258619 7 1 0 2.236336 4.212962 -0.230345 8 1 0 1.037073 2.108472 -0.360363 9 1 0 3.233294 1.422549 -2.489345 10 1 0 4.947739 3.022588 -0.542139 11 1 0 4.024211 3.654574 -1.963483 12 1 0 3.412085 3.502203 0.946500 13 1 0 1.852943 0.086942 0.703491 14 1 0 3.180868 1.013876 1.509679 15 1 0 4.716522 0.534261 0.021040 16 1 0 3.640819 -0.471447 -1.029647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381390 0.000000 3 C 2.412698 1.381390 0.000000 4 C 3.225031 2.802985 2.140027 0.000000 5 C 2.802985 2.779630 2.802985 1.381390 0.000000 6 C 2.140027 2.802985 3.225031 2.412698 1.381390 7 H 1.073948 2.128175 3.376658 4.106446 3.409163 8 H 2.106601 1.076379 2.106601 3.338584 3.141965 9 H 3.338584 3.141965 3.338584 2.106601 1.076379 10 H 2.417711 3.253909 3.467849 2.708378 2.120219 11 H 2.571856 3.409163 4.106446 3.376658 2.128175 12 H 1.074550 2.120219 2.708378 3.467849 3.253909 13 H 3.376658 2.128175 1.073948 2.571856 3.409163 14 H 2.708378 2.120219 1.074550 2.417711 3.253909 15 H 3.467849 3.253909 2.417711 1.074550 2.120219 16 H 4.106446 3.409163 2.571856 1.073948 2.128175 6 7 8 9 10 6 C 0.000000 7 H 2.571856 0.000000 8 H 3.338584 2.425699 0.000000 9 H 2.106601 3.726045 3.134715 0.000000 10 H 1.074550 2.977569 4.020193 3.048123 0.000000 11 H 1.073948 2.551874 3.726045 2.425699 1.809013 12 H 2.417711 1.809013 3.048123 4.020193 2.191873 13 H 4.106446 4.247715 2.425699 3.726045 4.443801 14 H 3.467849 3.762178 3.048123 4.020193 3.371455 15 H 2.708378 4.443801 4.020193 3.048123 2.561719 16 H 3.376658 4.955315 3.726045 2.425699 3.762178 11 12 13 14 15 11 H 0.000000 12 H 2.977569 0.000000 13 H 4.955315 3.762178 0.000000 14 H 4.443801 2.561719 1.809013 0.000000 15 H 3.762178 3.371455 2.977569 2.191873 0.000000 16 H 4.247715 4.443801 2.551874 2.977569 1.809013 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 1.206349 1.070014 0.178314 2 6 0 0.000000 1.389815 -0.413875 3 6 0 -1.206349 1.070014 0.178314 4 6 0 -1.206349 -1.070014 0.178314 5 6 0 0.000000 -1.389815 -0.413875 6 6 0 1.206349 -1.070014 0.178314 7 1 0 2.123858 1.275937 -0.340470 8 1 0 0.000000 1.567358 -1.475511 9 1 0 0.000000 -1.567358 -1.475511 10 1 0 1.280859 -1.095937 1.249965 11 1 0 2.123858 -1.275937 -0.340470 12 1 0 1.280859 1.095937 1.249965 13 1 0 -2.123858 1.275937 -0.340470 14 1 0 -1.280859 1.095937 1.249965 15 1 0 -1.280859 -1.095937 1.249965 16 1 0 -2.123858 -1.275937 -0.340470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351053 3.7586656 2.3802413 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 228.8309919314 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:\Lab Reports\Year 3\Computational\Module 3\New boat transition state\optimisat ion_boatts_partereal.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) = -231.602802130 A.U. after 1 cycles Convg = 0.2338D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-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= 3.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03910 -0.94465 -0.87850 Alpha occ. eigenvalues -- -0.77579 -0.72498 -0.66475 -0.62741 -0.61199 Alpha occ. eigenvalues -- -0.56340 -0.54068 -0.52288 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47658 -0.31344 -0.29216 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28734 0.30568 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35696 0.37640 0.38685 Alpha virt. eigenvalues -- 0.38922 0.42532 0.43029 0.48109 0.53553 Alpha virt. eigenvalues -- 0.59319 0.63308 0.84114 0.87181 0.96818 Alpha virt. eigenvalues -- 0.96898 0.98627 1.00490 1.01014 1.07041 Alpha virt. eigenvalues -- 1.08306 1.09471 1.12971 1.16186 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25785 1.31749 1.32580 1.32647 Alpha virt. eigenvalues -- 1.36827 1.37288 1.37371 1.40831 1.41328 Alpha virt. eigenvalues -- 1.43841 1.46692 1.47379 1.61218 1.78596 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97392 2.11074 2.63471 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342185 0.439175 -0.105811 -0.020026 -0.032984 0.081160 2 C 0.439175 5.282061 0.439175 -0.032984 -0.086005 -0.032984 3 C -0.105811 0.439175 5.342185 0.081160 -0.032984 -0.020026 4 C -0.020026 -0.032984 0.081160 5.342185 0.439175 -0.105811 5 C -0.032984 -0.086005 -0.032984 0.439175 5.282061 0.439175 6 C 0.081160 -0.032984 -0.020026 -0.105811 0.439175 5.342185 7 H 0.392462 -0.044235 0.003247 0.000121 0.000418 -0.009502 8 H -0.043460 0.407755 -0.043460 0.000474 -0.000294 0.000474 9 H 0.000474 -0.000294 0.000474 -0.043460 0.407755 -0.043460 10 H -0.016295 -0.000075 0.000333 0.000914 -0.054317 0.395193 11 H -0.009502 0.000418 0.000121 0.003247 -0.044235 0.392462 12 H 0.395193 -0.054317 0.000914 0.000333 -0.000075 -0.016295 13 H 0.003247 -0.044235 0.392462 -0.009502 0.000418 0.000121 14 H 0.000914 -0.054317 0.395193 -0.016295 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016295 0.395193 -0.054317 0.000914 16 H 0.000121 0.000418 -0.009502 0.392462 -0.044235 0.003247 7 8 9 10 11 12 1 C 0.392462 -0.043460 0.000474 -0.016295 -0.009502 0.395193 2 C -0.044235 0.407755 -0.000294 -0.000075 0.000418 -0.054317 3 C 0.003247 -0.043460 0.000474 0.000333 0.000121 0.000914 4 C 0.000121 0.000474 -0.043460 0.000914 0.003247 0.000333 5 C 0.000418 -0.000294 0.407755 -0.054317 -0.044235 -0.000075 6 C -0.009502 0.000474 -0.043460 0.395193 0.392462 -0.016295 7 H 0.468297 -0.002367 -0.000007 0.000226 -0.000081 -0.023455 8 H -0.002367 0.469719 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469719 0.002373 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477474 -0.023455 -0.001580 11 H -0.000081 -0.000007 -0.002367 -0.023455 0.468297 0.000226 12 H -0.023455 0.002373 -0.000006 -0.001580 0.000226 0.477474 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000070 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001746 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000914 0.000333 0.000121 2 C -0.044235 -0.054317 -0.000075 0.000418 3 C 0.392462 0.395193 -0.016295 -0.009502 4 C -0.009502 -0.016295 0.395193 0.392462 5 C 0.000418 -0.000075 -0.054317 -0.044235 6 C 0.000121 0.000333 0.000914 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000070 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000070 -0.000004 13 H 0.468297 -0.023455 0.000226 -0.000081 14 H -0.023455 0.477474 -0.001580 0.000226 15 H 0.000226 -0.001580 0.477474 -0.023455 16 H -0.000081 0.000226 -0.023455 0.468297 Mulliken atomic charges: 1 1 C -0.427185 2 C -0.219481 3 C -0.427185 4 C -0.427185 5 C -0.219481 6 C -0.427185 7 H 0.214969 8 H 0.208768 9 H 0.208768 10 H 0.217572 11 H 0.214969 12 H 0.217572 13 H 0.214969 14 H 0.217572 15 H 0.217572 16 H 0.214969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005356 2 C -0.010713 3 C 0.005356 4 C 0.005356 5 C -0.010713 6 C 0.005356 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064356 2 C -0.168814 3 C 0.064356 4 C 0.064356 5 C -0.168814 6 C 0.064356 7 H 0.004941 8 H 0.022883 9 H 0.022883 10 H 0.003668 11 H 0.004941 12 H 0.003668 13 H 0.004941 14 H 0.003668 15 H 0.003668 16 H 0.004941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072965 2 C -0.145931 3 C 0.072965 4 C 0.072965 5 C -0.145931 6 C 0.072965 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1576 Tot= 0.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7159 YY= -44.8269 ZZ= -36.1427 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1793 YY= -5.9317 ZZ= 2.7524 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4134 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4283 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2549 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7627 YYYY= -435.1957 ZZZZ= -89.1505 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4908 XXZZ= -68.2309 YYZZ= -76.0005 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288309919314D+02 E-N=-9.960066295516D+02 KE= 2.312122511292D+02 Symmetry A1 KE= 7.439017025598D+01 Symmetry A2 KE= 3.974661537420D+01 Symmetry B1 KE= 4.104567553422D+01 Symmetry B2 KE= 7.602978996485D+01 Exact polarizability: 74.237 0.000 63.750 0.000 0.000 50.347 Approx polarizability: 74.158 0.000 59.558 0.000 0.000 47.607 Full mass-weighted force constant matrix: Low frequencies --- -839.4791 -4.2534 0.0006 0.0011 0.0018 9.7265 Low frequencies --- 10.4071 155.8830 382.1747 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1535813 6.2399897 0.3270153 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000943 -0.5347330 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 -- -839.4791 155.8830 382.1747 Red. masses -- 8.4685 2.2268 5.3996 Frc consts -- 3.5162 0.0319 0.4647 IR Inten -- 1.6064 0.0000 0.0610 Raman Activ -- 26.9888 0.1946 42.1816 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 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 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2152 442.0007 459.5290 Red. masses -- 4.5462 2.1424 2.1562 Frc consts -- 0.4184 0.2466 0.2683 IR Inten -- 0.0000 12.1860 0.0035 Raman Activ -- 21.0918 18.1777 1.8179 Depolar (P) -- 0.7500 0.7500 0.1169 Depolar (U) -- 0.8571 0.8571 0.2093 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 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 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 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 460.4284 494.6760 858.9300 Red. masses -- 1.7195 1.8159 1.4355 Frc consts -- 0.2148 0.2618 0.6240 IR Inten -- 2.7823 0.0410 0.1265 Raman Activ -- 0.6378 8.1712 5.1384 Depolar (P) -- 0.7500 0.1995 0.7301 Depolar (U) -- 0.8571 0.3327 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 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 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 866.0935 872.2966 886.6894 Red. masses -- 1.2591 1.4570 1.0890 Frc consts -- 0.5565 0.6532 0.5045 IR Inten -- 16.2568 71.8735 6.9738 Raman Activ -- 1.1682 6.2522 0.5936 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 0.04 2 6 0.07 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.04 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.04 5 6 0.07 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.04 7 1 0.06 -0.30 0.04 0.01 -0.38 -0.04 -0.07 -0.36 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.19 0.02 11 1 0.06 0.30 0.04 -0.01 -0.38 0.04 -0.07 0.36 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.19 0.02 13 1 0.06 0.30 -0.04 -0.01 -0.38 -0.04 -0.07 0.36 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.19 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.19 -0.02 16 1 0.06 -0.30 -0.04 0.01 -0.38 0.04 -0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.8617 1085.8164 1106.0791 Red. masses -- 1.2290 1.0424 1.8253 Frc consts -- 0.6981 0.7241 1.3157 IR Inten -- 0.0000 0.0000 2.6452 Raman Activ -- 0.7833 3.8554 7.1066 Depolar (P) -- 0.7500 0.7500 0.0488 Depolar (U) -- 0.8571 0.8571 0.0931 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 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 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 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.9578 1131.4459 1160.9931 Red. masses -- 1.0766 1.9141 1.2637 Frc consts -- 0.7956 1.4437 1.0036 IR Inten -- 0.2053 26.3012 0.1531 Raman Activ -- 0.0001 0.1115 19.5118 Depolar (P) -- 0.7500 0.7500 0.3178 Depolar (U) -- 0.8571 0.8571 0.4823 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 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 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 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6296 1188.8102 1198.6712 Red. masses -- 1.2213 1.2160 1.2361 Frc consts -- 0.9726 1.0126 1.0464 IR Inten -- 31.4251 0.0001 0.0000 Raman Activ -- 2.9737 5.2875 6.8942 Depolar (P) -- 0.7500 0.1501 0.7500 Depolar (U) -- 0.8571 0.2610 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 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 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 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1219.2211 1396.7981 1403.3300 Red. masses -- 1.2695 1.4481 2.0921 Frc consts -- 1.1118 1.6646 2.4275 IR Inten -- 20.5539 3.5260 2.1078 Raman Activ -- 3.2754 7.0470 2.6158 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 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 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 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.9725 1423.7032 1583.0555 Red. masses -- 1.8742 1.3466 1.3351 Frc consts -- 2.2203 1.6082 1.9713 IR Inten -- 0.1063 0.0000 10.4192 Raman Activ -- 9.9138 8.8704 0.0184 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0955 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 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 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 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 A1 Frequencies -- 1599.7915 1671.5739 1687.2944 Red. masses -- 1.1984 1.2692 1.2401 Frc consts -- 1.8070 2.0894 2.0802 IR Inten -- 0.0000 0.5758 8.4476 Raman Activ -- 9.3424 3.5360 10.5181 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 -0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.03 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.06 0.01 -0.04 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 0.16 -0.01 0.33 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 0.32 -0.07 -0.06 11 1 0.19 0.03 0.30 0.16 0.03 0.33 0.16 0.01 0.33 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 0.32 0.07 -0.06 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.16 -0.01 0.33 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.32 0.07 -0.06 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.32 -0.07 -0.06 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.16 0.01 0.33 31 32 33 B1 A2 A2 Frequencies -- 1687.2975 1747.8434 3300.8797 Red. masses -- 1.5073 2.8551 1.0592 Frc consts -- 2.5283 5.1390 6.7997 IR Inten -- 0.0554 0.0000 0.0000 Raman Activ -- 23.4553 22.2972 26.0033 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 0.07 0.02 0.02 0.12 -0.02 0.03 0.03 0.00 0.02 2 6 -0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 0.03 0.00 -0.02 4 6 0.07 0.02 -0.02 -0.12 0.02 0.03 -0.03 0.00 0.02 5 6 -0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 -0.03 0.00 -0.02 7 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 -0.25 -0.05 0.15 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 0.02 0.00 0.40 11 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 0.25 -0.05 -0.15 12 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 -0.02 0.00 -0.40 13 1 -0.08 0.06 0.27 0.00 0.01 0.20 -0.25 0.05 -0.15 14 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 -0.02 0.00 0.40 15 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 0.02 0.00 -0.40 16 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 0.25 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.3950 3307.1679 3307.4880 Red. masses -- 1.0670 1.0811 1.0796 Frc consts -- 6.8518 6.9667 6.9583 IR Inten -- 0.0097 27.7959 31.2805 Raman Activ -- 19.1101 75.7174 3.8653 Depolar (P) -- 0.7500 0.7138 0.7500 Depolar (U) -- 0.8571 0.8330 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.23 -0.05 0.14 0.15 0.03 -0.09 -0.13 -0.03 0.08 8 1 0.00 0.08 -0.48 0.00 -0.11 0.64 0.00 -0.08 0.47 9 1 0.00 0.08 0.48 0.00 0.11 0.64 0.00 -0.08 -0.47 10 1 0.01 0.00 0.23 0.00 0.00 0.07 0.02 0.00 0.33 11 1 0.23 -0.05 -0.14 0.15 -0.03 -0.09 0.13 -0.03 -0.08 12 1 -0.01 0.00 -0.23 0.00 0.00 0.07 -0.02 0.00 -0.33 13 1 0.23 -0.05 0.14 -0.15 0.03 -0.09 0.13 -0.03 0.08 14 1 0.01 0.00 -0.23 0.00 0.00 0.07 0.02 0.00 -0.33 15 1 -0.01 0.00 0.23 0.00 0.00 0.07 -0.02 0.00 0.33 16 1 -0.23 -0.05 -0.14 -0.15 -0.03 -0.09 -0.13 -0.03 -0.08 37 38 39 B1 A1 A2 Frequencies -- 3315.7950 3322.9960 3378.5699 Red. masses -- 1.0558 1.0649 1.1148 Frc consts -- 6.8390 6.9278 7.4973 IR Inten -- 30.2138 1.1853 0.0000 Raman Activ -- 0.1200 361.8525 24.3844 Depolar (P) -- 0.7500 0.0803 0.7500 Depolar (U) -- 0.8571 0.1487 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 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.28 -0.06 0.17 0.25 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.23 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.02 0.00 0.30 11 1 -0.28 0.06 0.17 0.25 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.36 -0.02 0.00 -0.30 13 1 -0.28 0.06 -0.17 -0.25 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.02 0.00 0.30 15 1 -0.02 0.00 0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 16 1 -0.28 -0.06 -0.17 -0.25 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3382.7046 3395.3835 3402.2025 Red. masses -- 1.1146 1.1139 1.1139 Frc consts -- 7.5146 7.5661 7.5966 IR Inten -- 1.8008 13.2391 39.7458 Raman Activ -- 35.9196 92.2570 99.7886 Depolar (P) -- 0.7500 0.7500 0.5823 Depolar (U) -- 0.8571 0.8571 0.7360 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.19 -0.32 -0.07 0.18 0.31 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 11 1 0.33 -0.07 -0.19 -0.32 0.07 0.18 0.31 -0.06 -0.17 12 1 0.03 0.00 0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 13 1 0.33 -0.07 0.19 -0.32 0.07 -0.18 -0.31 0.06 -0.17 14 1 -0.03 0.00 0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 15 1 0.03 0.00 -0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 16 1 -0.33 -0.07 -0.19 -0.32 -0.07 -0.18 -0.31 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 397.94913 480.15476 758.21776 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) 0.21765 0.18039 0.11423 Rotational constants (GHZ): 4.53511 3.75867 2.38024 1 imaginary frequencies ignored. Zero-point vibrational energy 398731.2 (Joules/Mol) 95.29903 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.28 549.86 568.63 635.94 661.16 (Kelvin) 662.45 711.73 1235.81 1246.11 1255.04 1275.75 1412.68 1562.25 1591.40 1611.37 1627.90 1670.41 1672.76 1710.43 1724.62 1754.19 2009.68 2019.08 2040.14 2048.39 2277.66 2301.74 2405.02 2427.64 2427.64 2514.75 4749.22 4749.97 4758.27 4758.73 4770.68 4781.04 4861.00 4866.95 4885.19 4895.00 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157494 Thermal correction to Enthalpy= 0.158438 Thermal correction to Gibbs Free Energy= 0.123681 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445308 Sum of electronic and thermal Enthalpies= -231.444364 Sum of electronic and thermal Free Energies= -231.479121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.829 21.549 73.152 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.052 15.588 8.926 Vibration 1 0.620 1.896 2.599 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.767 Vibration 6 0.818 1.338 0.765 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.129005D-56 -56.889394 -130.992670 Total V=0 0.923003D+13 12.965203 29.853483 Vib (Bot) 0.647875D-69 -69.188509 -159.312429 Vib (Bot) 1 0.129853D+01 0.113451 0.261231 Vib (Bot) 2 0.472376D+00 -0.325712 -0.749980 Vib (Bot) 3 0.452559D+00 -0.344324 -0.792836 Vib (Bot) 4 0.390487D+00 -0.408393 -0.940361 Vib (Bot) 5 0.370280D+00 -0.431470 -0.993496 Vib (Bot) 6 0.369282D+00 -0.432642 -0.996195 Vib (Bot) 7 0.333811D+00 -0.476500 -1.097182 Vib (V=0) 0.463541D+01 0.666088 1.533724 Vib (V=0) 1 0.189146D+01 0.276798 0.637352 Vib (V=0) 2 0.118785D+01 0.074762 0.172146 Vib (V=0) 3 0.117440D+01 0.069815 0.160754 Vib (V=0) 4 0.113441D+01 0.054771 0.126116 Vib (V=0) 5 0.112218D+01 0.050062 0.115273 Vib (V=0) 6 0.112159D+01 0.049833 0.114744 Vib (V=0) 7 0.110119D+01 0.041862 0.096391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681268D+05 4.833318 11.129125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185665 0.000052898 0.000124106 2 6 -0.000059111 0.000004661 -0.000003674 3 6 0.000178289 -0.000026474 0.000142070 4 6 0.000130345 -0.000011500 0.000188546 5 6 -0.000003148 -0.000012817 -0.000057924 6 6 0.000137720 0.000067872 0.000170582 7 1 0.000004030 -0.000000550 0.000042192 8 1 0.000013367 -0.000003593 -0.000010388 9 1 -0.000010743 0.000003937 0.000012984 10 1 -0.000153757 -0.000016940 -0.000177232 11 1 0.000040058 -0.000011802 0.000007268 12 1 -0.000176670 -0.000009784 -0.000155020 13 1 0.000005735 0.000017801 0.000038039 14 1 -0.000178228 -0.000026551 -0.000151225 15 1 -0.000155315 -0.000033707 -0.000173437 16 1 0.000041763 0.000006549 0.000003114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188546 RMS 0.000096489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232889 RMS 0.000051960 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 --- -0.07799 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03119 0.03763 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06455 0.06620 0.06644 0.06914 0.07538 Eigenvalues --- 0.08519 0.08743 0.10158 0.13075 0.13198 Eigenvalues --- 0.14247 0.16303 0.22102 0.38566 0.38609 Eigenvalues --- 0.38961 0.39031 0.39215 0.39571 0.39750 Eigenvalues --- 0.39789 0.39853 0.40140 0.40235 0.48032 Eigenvalues --- 0.48519 0.577951000.000001000.000001000.00000 Eigenvalues --- 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 0.14993 0.00162 0.00367 -0.14993 0.00000 R6 R7 R8 R9 R10 1 0.55515 -0.00162 -0.00367 -0.14993 -0.00367 R11 R12 R13 R14 R15 1 -0.00162 0.14993 0.00000 0.00367 0.00162 R16 A1 A2 A3 A4 1 -0.55515 -0.04024 -0.04812 -0.01234 0.00000 A5 A6 A7 A8 A9 1 -0.01819 0.01819 -0.09563 0.04024 0.04812 A10 A11 A12 A13 A14 1 -0.00086 -0.10172 0.01234 -0.09563 -0.10172 A15 A16 A17 A18 A19 1 -0.00086 0.04812 0.04024 0.01234 0.00000 A20 A21 A22 A23 A24 1 0.01819 -0.01819 -0.04812 -0.04024 -0.01234 A25 A26 A27 A28 A29 1 0.09563 0.00086 0.10172 0.09563 0.10172 A30 D1 D2 D3 D4 1 0.00086 0.09739 0.09369 -0.11379 -0.11749 D5 D6 D7 D8 D9 1 0.04826 0.09739 -0.11379 0.04456 0.09369 D10 D11 D12 D13 D14 1 -0.11749 0.00000 0.00482 -0.00581 0.00581 D15 D16 D17 D18 D19 1 0.01063 0.00000 -0.00482 0.00000 -0.01063 D20 D21 D22 D23 D24 1 -0.04826 -0.04456 0.11379 0.11749 -0.09739 D25 D26 D27 D28 D29 1 -0.09369 0.11379 -0.09739 0.11749 -0.09369 D30 D31 D32 D33 D34 1 0.04826 0.04456 0.00000 0.00482 -0.00581 D35 D36 D37 D38 D39 1 0.00581 0.01063 0.00000 -0.00482 0.00000 D40 D41 D42 1 -0.01063 -0.04826 -0.04456 Angle between quadratic step and forces= 50.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021964 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00005 0.00000 0.00010 0.00010 2.61055 R2 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R3 2.03061 -0.00023 0.00000 -0.00057 -0.00057 2.03003 R4 2.61045 0.00005 0.00000 0.00010 0.00010 2.61055 R5 2.03406 0.00000 0.00000 -0.00002 -0.00002 2.03404 R6 4.04407 0.00002 0.00000 -0.00008 -0.00008 4.04398 R7 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R8 2.03061 -0.00023 0.00000 -0.00057 -0.00057 2.03003 R9 2.61045 0.00005 0.00000 0.00010 0.00010 2.61055 R10 2.03061 -0.00023 0.00000 -0.00057 -0.00057 2.03003 R11 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R12 2.61045 0.00005 0.00000 0.00010 0.00010 2.61055 R13 2.03406 0.00000 0.00000 -0.00002 -0.00002 2.03404 R14 2.03061 -0.00023 0.00000 -0.00057 -0.00057 2.03003 R15 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R16 4.04407 0.00002 0.00000 -0.00008 -0.00008 4.04398 A1 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A2 2.07431 0.00001 0.00000 0.00008 0.00008 2.07439 A3 2.00192 -0.00002 0.00000 -0.00027 -0.00027 2.00165 A4 2.12381 0.00001 0.00000 -0.00002 -0.00002 2.12379 A5 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 A6 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 A7 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A8 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A9 2.07431 0.00001 0.00000 0.00008 0.00008 2.07439 A10 1.76374 0.00002 0.00000 0.00032 0.00032 1.76406 A11 1.59492 0.00002 0.00000 0.00020 0.00020 1.59512 A12 2.00192 -0.00002 0.00000 -0.00027 -0.00027 2.00165 A13 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A14 1.59492 0.00002 0.00000 0.00020 0.00020 1.59512 A15 1.76374 0.00002 0.00000 0.00032 0.00032 1.76406 A16 2.07431 0.00001 0.00000 0.00008 0.00008 2.07439 A17 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A18 2.00192 -0.00002 0.00000 -0.00027 -0.00027 2.00165 A19 2.12381 0.00001 0.00000 -0.00002 -0.00002 2.12379 A20 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 A21 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 A22 2.07431 0.00001 0.00000 0.00008 0.00008 2.07439 A23 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A24 2.00192 -0.00002 0.00000 -0.00027 -0.00027 2.00165 A25 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A26 1.76374 0.00002 0.00000 0.00032 0.00032 1.76406 A27 1.59492 0.00002 0.00000 0.00020 0.00020 1.59512 A28 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A29 1.59492 0.00002 0.00000 0.00020 0.00020 1.59512 A30 1.76374 0.00002 0.00000 0.00032 0.00032 1.76406 D1 3.07155 0.00002 0.00000 0.00039 0.00039 3.07194 D2 0.30314 0.00002 0.00000 0.00064 0.00064 0.30379 D3 -0.60076 -0.00001 0.00000 -0.00024 -0.00024 -0.60100 D4 2.91402 -0.00001 0.00000 0.00002 0.00002 2.91403 D5 -1.13012 -0.00001 0.00000 -0.00002 -0.00002 -1.13015 D6 -3.07155 -0.00002 0.00000 -0.00039 -0.00039 -3.07194 D7 0.60076 0.00001 0.00000 0.00024 0.00024 0.60100 D8 1.63829 -0.00001 0.00000 -0.00028 -0.00028 1.63801 D9 -0.30314 -0.00002 0.00000 -0.00064 -0.00064 -0.30379 D10 -2.91402 0.00001 0.00000 -0.00002 -0.00002 -2.91403 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09655 0.00001 0.00000 0.00014 0.00014 2.09669 D13 -2.17065 0.00000 0.00000 -0.00005 -0.00005 -2.17070 D14 2.17065 0.00000 0.00000 0.00005 0.00005 2.17070 D15 -2.01599 0.00001 0.00000 0.00019 0.00019 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09655 -0.00001 0.00000 -0.00014 -0.00014 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01599 -0.00001 0.00000 -0.00019 -0.00019 2.01580 D20 1.13012 0.00001 0.00000 0.00002 0.00002 1.13015 D21 -1.63829 0.00001 0.00000 0.00028 0.00028 -1.63801 D22 -0.60076 -0.00001 0.00000 -0.00024 -0.00024 -0.60100 D23 2.91402 -0.00001 0.00000 0.00002 0.00002 2.91403 D24 3.07155 0.00002 0.00000 0.00039 0.00039 3.07194 D25 0.30314 0.00002 0.00000 0.00064 0.00064 0.30379 D26 0.60076 0.00001 0.00000 0.00024 0.00024 0.60100 D27 -3.07155 -0.00002 0.00000 -0.00039 -0.00039 -3.07194 D28 -2.91402 0.00001 0.00000 -0.00002 -0.00002 -2.91403 D29 -0.30314 -0.00002 0.00000 -0.00064 -0.00064 -0.30379 D30 1.13012 0.00001 0.00000 0.00002 0.00002 1.13015 D31 -1.63829 0.00001 0.00000 0.00028 0.00028 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09655 -0.00001 0.00000 -0.00014 -0.00014 -2.09669 D34 2.17065 0.00000 0.00000 0.00005 0.00005 2.17070 D35 -2.17065 0.00000 0.00000 -0.00005 -0.00005 -2.17070 D36 2.01599 -0.00001 0.00000 -0.00019 -0.00019 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09655 0.00001 0.00000 0.00014 0.00014 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01599 0.00001 0.00000 0.00019 0.00019 -2.01580 D41 -1.13012 -0.00001 0.00000 -0.00002 -0.00002 -1.13015 D42 1.63829 -0.00001 0.00000 -0.00028 -0.00028 1.63801 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-3.603795D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0746 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0746 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0746 -DE/DX = -0.0002 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0746 -DE/DX = -0.0002 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6435 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8491 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6855 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.452 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.452 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3858 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6435 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8491 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0546 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3824 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7017 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3858 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3824 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0546 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8491 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6435 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7017 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6855 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.452 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.452 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8491 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6435 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7017 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3858 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0546 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3824 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3858 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3824 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0546 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.987 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3689 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.421 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9609 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7513 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.987 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.421 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8668 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3689 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9609 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1235 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3688 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3688 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5077 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1235 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5077 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7513 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8668 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.421 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9609 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.987 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3689 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.421 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.987 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9609 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3689 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7513 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8668 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1235 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3688 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3688 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5077 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1235 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5077 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7513 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|22-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Optimisation boatTS pa rt e modified||0,1|C,2.6649966197,3.3247851438,0.1948082639|C,1.912898 5804,2.1680639863,0.2625099341|C,2.4472302843,0.9812100402,0.725225995 8|C,3.9465600624,0.5129396111,-0.7282008443|C,3.8603423172,1.559838679 5,-1.6253115698|C,4.1643263978,2.8565147147,-1.2586185762|H,2.23633563 08,4.2129624193,-0.2303450251|H,1.0370732212,2.1084723099,-0.360362998 2|H,3.2332939383,1.4225490177,-2.4893450164|H,4.9477388015,3.022587567 6,-0.5421390678|H,4.0242107124,3.6545735686,-1.96348317|H,3.412085026, 3.5022027015,0.9464996872|H,1.8529434669,0.0869420745,0.703490784|H,3. 1808682628,1.0138757119,1.5096788898|H,4.7165220383,0.5342605779,0.021 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 10:43:43 2011.