Entering Link 1 = C:\G03W\l1.exe PID= 3468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2010 ****************************************** %chk=D:/ypl07M3/tutorial/transition state boat/Transition_state_boat_QST2_2nd_wi th_fixed_conformation.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.3335 B2 1.50404 B3 1.54818 B4 1.50404 B5 1.3335 B6 1.08683 B7 1.09186 B8 1.09186 B9 1.08851 B10 1.08683 B11 1.08851 B12 1.09975 B13 1.09799 B14 1.09799 B15 1.09975 A1 125.30179 A2 100. A3 100. A4 125.30179 A5 121.86412 A6 118.9646 A7 115.72969 A8 121.66005 A9 121.86412 A10 121.66005 A11 112.90817 A12 113.05259 A13 112.93091 A14 111.41571 D1 -118.7738 D2 0. D3 118.7738 D4 179.6176 D5 -179.24729 D6 -60.49515 D7 0.66532 D8 -179.6176 D9 -0.66532 D10 122.73498 D11 1.55777 D12 120.41967 D13 -119.58619 ------------------------------------------------------ Transition_state_boat_QST2_2nd_with_fixed_conformation ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 6 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 6 A10 5 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.50404 B2 1.3335 B3 3.40231 B4 2.33831 B5 1.50404 B6 1.09975 B7 1.09186 B8 1.09186 B9 1.09799 B10 1.09975 B11 1.09799 B12 1.08683 B13 1.08851 B14 1.08851 B15 1.08683 A1 125.30179 A2 60.22718 A3 60.69537 A4 40.69537 A5 111.41571 A6 115.72969 A7 118.9646 A8 113.05259 A9 112.90817 A10 112.93091 A11 121.86412 A12 121.66005 A13 121.66005 A14 121.86412 D1 99.92864 D2 118.7738 D3 -180. D4 -119.58619 D5 -60.49515 D6 -179.24729 D7 1.55777 D8 122.73498 D9 120.41967 D10 -179.6176 D11 0.66532 D12 -0.66532 D13 179.6176 Iteration 1 RMS(Cart)= 0.09400498 RMS(Int)= 0.24376657 Iteration 2 RMS(Cart)= 0.05388811 RMS(Int)= 0.18089935 Iteration 3 RMS(Cart)= 0.05564035 RMS(Int)= 0.12768156 Iteration 4 RMS(Cart)= 0.06162738 RMS(Int)= 0.08293237 Iteration 5 RMS(Cart)= 0.05342478 RMS(Int)= 0.04540079 Iteration 6 RMS(Cart)= 0.04595888 RMS(Int)= 0.01958674 Iteration 7 RMS(Cart)= 0.01064277 RMS(Int)= 0.01792073 Iteration 8 RMS(Cart)= 0.00008132 RMS(Int)= 0.01792062 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.01792062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3335 1.504 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4188 1.504 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4591 1.5482 3.37 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 1.504 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4188 1.3335 1.504 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R16 R(1,6) 2.4591 3.37 1.5482 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8805 121.8641 112.9082 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3391 121.6601 113.0526 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0606 116.4753 106.6398 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2538 125.3018 125.3018 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3713 118.9646 115.7297 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3713 115.7297 118.9646 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.6155 100.0 60.8419 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8805 112.9082 121.8641 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3391 113.0526 121.6601 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7818 111.4157 98.049 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.1423 112.9309 112.1357 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0606 106.6398 116.4753 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6155 100.0 60.8419 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.1423 112.9309 112.1357 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7818 111.4157 98.049 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3391 113.0526 121.6601 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8805 112.9082 121.8641 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0606 106.6398 116.4753 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2538 125.3018 125.3018 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3713 115.7297 118.9646 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3713 118.9646 115.7297 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3391 121.6601 113.0526 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8805 121.8641 112.9082 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0606 116.4753 106.6398 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.6155 60.8419 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7818 98.049 111.4157 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.1423 112.1357 112.9309 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6155 60.8419 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.1423 112.1357 112.9309 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7818 98.049 111.4157 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.8694 179.6176 -122.735 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.8434 0.3703 57.9961 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.5874 -0.6653 -1.5578 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.1255 -179.9126 179.1733 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.615 -118.7738 -98.7086 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.8694 122.735 -179.6176 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.5874 1.5578 0.6653 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.6722 60.4952 80.5387 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.8434 -57.9961 -0.3703 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.1255 -179.1733 179.9126 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9639 120.4197 114.9556 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6759 -119.5862 -122.1155 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6759 119.5862 122.1155 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3602 -119.9941 -122.9289 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9639 -120.4197 -114.9556 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3602 119.9941 122.9289 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.615 118.7738 98.7086 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.6722 -60.4952 -80.5387 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.5874 -1.5578 -0.6653 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.1255 179.1733 -179.9126 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.8694 -122.735 179.6176 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.8434 57.9961 0.3703 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.5874 0.6653 1.5578 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.8694 -179.6176 122.735 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.1255 179.9126 -179.1733 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.8434 -0.3703 -57.9961 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.615 98.7086 118.7738 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.6722 -80.5387 -60.4952 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9639 -114.9556 -120.4197 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6759 122.1155 119.5862 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6759 -122.1155 -119.5862 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3602 122.9289 119.9941 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9639 114.9556 120.4197 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3602 -122.9289 -119.9941 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.615 -98.7086 -118.7738 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.6722 80.5387 60.4952 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064305 -0.467204 0.089576 2 6 0 0.058269 -0.000855 1.423892 3 6 0 1.265530 0.426749 2.034284 4 6 0 0.940387 -1.695944 3.232395 5 6 0 -0.205696 -1.724153 2.396572 6 6 0 -0.389448 -2.589897 1.287688 7 1 0 -0.996247 -0.336885 -0.467005 8 1 0 -0.847349 0.020295 2.033452 9 1 0 -1.005940 -1.015064 2.617839 10 1 0 0.385235 -3.322410 1.045852 11 1 0 -1.390264 -2.909222 0.984899 12 1 0 0.819343 -0.488337 -0.553784 13 1 0 1.257307 1.178019 2.828518 14 1 0 2.188944 0.432348 1.449074 15 1 0 1.754835 -2.401726 3.048710 16 1 0 0.863290 -1.394318 4.280422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418768 0.000000 3 C 2.519822 1.418768 0.000000 4 C 3.520869 2.630996 2.459068 0.000000 5 C 2.630996 1.996382 2.630996 1.418768 0.000000 6 C 2.459068 2.630996 3.520869 2.519822 1.418768 7 H 1.093289 2.190984 3.457632 4.391259 3.278652 8 H 2.151619 1.091859 2.151619 2.752988 1.893851 9 H 2.752988 1.893851 2.752988 2.151619 1.091859 10 H 3.044462 3.358951 3.975942 2.781108 2.174413 11 H 2.919455 3.278652 4.391259 3.457632 2.190984 12 H 1.093249 2.174413 2.781108 3.975942 3.358951 13 H 3.457632 2.190984 1.093289 2.919455 3.278652 14 H 2.781108 2.174413 1.093249 3.044462 3.358951 15 H 3.975942 3.358951 3.044462 1.093249 2.174413 16 H 4.391259 3.278652 2.919455 1.093289 2.190984 6 7 8 9 10 6 C 0.000000 7 H 2.919455 0.000000 8 H 2.752988 2.530224 0.000000 9 H 2.151619 3.158526 1.199428 0.000000 10 H 1.093249 3.620855 3.697066 3.119353 0.000000 11 H 1.093289 2.979965 3.158526 2.530224 1.823962 12 H 3.044462 1.823962 3.119353 3.697066 3.283178 13 H 4.391259 4.270118 2.530224 3.158526 4.918564 14 H 3.975942 3.795856 3.119353 3.697066 4.184993 15 H 2.781108 4.918564 3.697066 3.119353 2.595170 16 H 3.457632 5.207121 3.158526 2.530224 3.795856 11 12 13 14 15 11 H 0.000000 12 H 3.620855 0.000000 13 H 5.207121 3.795856 0.000000 14 H 4.918564 2.595170 1.823962 0.000000 15 H 3.795856 4.184993 3.620855 3.283178 0.000000 16 H 4.270118 4.918564 2.979965 3.620855 1.823962 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 1.259911 1.229534 0.194121 2 6 0 0.000000 0.998191 -0.415804 3 6 0 -1.259911 1.229534 0.194121 4 6 0 -1.259911 -1.229534 0.194121 5 6 0 0.000000 -0.998191 -0.415804 6 6 0 1.259911 -1.229534 0.194121 7 1 0 2.135059 1.489983 -0.407181 8 1 0 0.000000 0.599714 -1.432353 9 1 0 0.000000 -0.599714 -1.432353 10 1 0 1.297585 -1.641589 1.206043 11 1 0 2.135059 -1.489983 -0.407181 12 1 0 1.297585 1.641589 1.206043 13 1 0 -2.135059 1.489983 -0.407181 14 1 0 -1.297585 1.641589 1.206043 15 1 0 -1.297585 -1.641589 1.206043 16 1 0 -2.135059 -1.489983 -0.407181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2835068 3.7816455 2.3142834 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 226.4306512641 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 (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (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) = -231.413892734 A.U. after 11 cycles Convg = 0.4826D-08 -V/T = 2.0026 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) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17909 -11.17807 -11.17692 -11.17655 -11.17604 Alpha occ. eigenvalues -- -11.17577 -1.10865 -1.01531 -0.92273 -0.87837 Alpha occ. eigenvalues -- -0.82573 -0.70969 -0.66428 -0.60744 -0.60209 Alpha occ. eigenvalues -- -0.56716 -0.54013 -0.53474 -0.51178 -0.48746 Alpha occ. eigenvalues -- -0.44024 -0.26291 -0.25408 Alpha virt. eigenvalues -- 0.09333 0.11097 0.23664 0.29299 0.30355 Alpha virt. eigenvalues -- 0.31654 0.34690 0.34797 0.35819 0.35952 Alpha virt. eigenvalues -- 0.36740 0.39188 0.49079 0.50475 0.54150 Alpha virt. eigenvalues -- 0.58143 0.62198 0.83049 0.86461 0.94812 Alpha virt. eigenvalues -- 0.97365 0.97843 1.02966 1.04023 1.04033 Alpha virt. eigenvalues -- 1.04574 1.04680 1.10751 1.14737 1.21558 Alpha virt. eigenvalues -- 1.24734 1.24797 1.25174 1.30198 1.30904 Alpha virt. eigenvalues -- 1.34837 1.34970 1.35636 1.35691 1.36932 Alpha virt. eigenvalues -- 1.43281 1.45674 1.59619 1.61503 1.75938 Alpha virt. eigenvalues -- 1.76552 1.76750 2.05898 2.11024 2.31481 Alpha virt. eigenvalues -- 2.94728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257308 0.465946 -0.071060 -0.003801 -0.054308 0.034809 2 C 0.465946 5.855781 0.465946 -0.054308 -0.509405 -0.054308 3 C -0.071060 0.465946 5.257308 0.034809 -0.054308 -0.003801 4 C -0.003801 -0.054308 0.034809 5.257308 0.465946 -0.071060 5 C -0.054308 -0.509405 -0.054308 0.465946 5.855781 0.465946 6 C 0.034809 -0.054308 -0.003801 -0.071060 0.465946 5.257308 7 H 0.389060 -0.047375 0.001844 -0.000017 0.000639 -0.001250 8 H -0.045289 0.424625 -0.045289 0.002304 -0.054415 0.002304 9 H 0.002304 -0.054415 0.002304 -0.045289 0.424625 -0.045289 10 H -0.000554 0.001048 0.000113 0.000242 -0.052126 0.392759 11 H -0.001250 0.000639 -0.000017 0.001844 -0.047375 0.389060 12 H 0.392759 -0.052126 0.000242 0.000113 0.001048 -0.000554 13 H 0.001844 -0.047375 0.389060 -0.001250 0.000639 -0.000017 14 H 0.000242 -0.052126 0.392759 -0.000554 0.001048 0.000113 15 H 0.000113 0.001048 -0.000554 0.392759 -0.052126 0.000242 16 H -0.000017 0.000639 -0.001250 0.389060 -0.047375 0.001844 7 8 9 10 11 12 1 C 0.389060 -0.045289 0.002304 -0.000554 -0.001250 0.392759 2 C -0.047375 0.424625 -0.054415 0.001048 0.000639 -0.052126 3 C 0.001844 -0.045289 0.002304 0.000113 -0.000017 0.000242 4 C -0.000017 0.002304 -0.045289 0.000242 0.001844 0.000113 5 C 0.000639 -0.054415 0.424625 -0.052126 -0.047375 0.001048 6 C -0.001250 0.002304 -0.045289 0.392759 0.389060 -0.000554 7 H 0.470759 -0.001338 0.000148 0.000008 -0.000103 -0.026070 8 H -0.001338 0.505913 -0.031308 -0.000108 0.000148 0.002074 9 H 0.000148 -0.031308 0.505913 0.002074 -0.001338 -0.000108 10 H 0.000008 -0.000108 0.002074 0.474489 -0.026070 -0.000150 11 H -0.000103 0.000148 -0.001338 -0.026070 0.470759 0.000008 12 H -0.026070 0.002074 -0.000108 -0.000150 0.000008 0.474489 13 H -0.000048 -0.001338 0.000148 0.000001 0.000000 0.000009 14 H 0.000009 0.002074 -0.000108 -0.000015 0.000001 0.001595 15 H 0.000001 -0.000108 0.002074 0.001595 0.000009 -0.000015 16 H 0.000000 0.000148 -0.001338 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001844 0.000242 0.000113 -0.000017 2 C -0.047375 -0.052126 0.001048 0.000639 3 C 0.389060 0.392759 -0.000554 -0.001250 4 C -0.001250 -0.000554 0.392759 0.389060 5 C 0.000639 0.001048 -0.052126 -0.047375 6 C -0.000017 0.000113 0.000242 0.001844 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001338 0.002074 -0.000108 0.000148 9 H 0.000148 -0.000108 0.002074 -0.001338 10 H 0.000001 -0.000015 0.001595 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001595 -0.000015 0.000001 13 H 0.470759 -0.026070 0.000008 -0.000103 14 H -0.026070 0.474489 -0.000150 0.000008 15 H 0.000008 -0.000150 0.474489 -0.026070 16 H -0.000103 0.000008 -0.026070 0.470759 Mulliken atomic charges: 1 1 C -0.368106 2 C -0.344233 3 C -0.368106 4 C -0.368106 5 C -0.344233 6 C -0.368106 7 H 0.213735 8 H 0.239603 9 H 0.239603 10 H 0.206685 11 H 0.213735 12 H 0.206685 13 H 0.213735 14 H 0.206685 15 H 0.206685 16 H 0.213735 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052315 2 C -0.104630 3 C 0.052315 4 C 0.052315 5 C -0.104630 6 C 0.052315 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): = 605.5269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3826 Tot= 0.3826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0384 YY= -42.7717 ZZ= -36.9933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8961 YY= -3.8373 ZZ= 1.9412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2358 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4751 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7650 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.6089 YYYY= -428.2913 ZZZZ= -91.4741 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0617 XXZZ= -72.4936 YYZZ= -77.0913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264306512641D+02 E-N=-9.905182705871D+02 KE= 2.308196066971D+02 Symmetry A1 KE= 7.410009571603D+01 Symmetry A2 KE= 3.948524798600D+01 Symmetry B1 KE= 4.080066600261D+01 Symmetry B2 KE= 7.643359699241D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011544401 0.027240694 0.029869257 2 6 0.039046592 0.134989250 -0.088753546 3 6 -0.029418175 -0.000295529 -0.030033061 4 6 -0.032191645 -0.018402101 -0.019813171 5 6 -0.004568084 -0.149748677 0.071961047 6 6 0.008770931 0.009134122 0.040089147 7 1 0.005720795 -0.013932440 0.015655295 8 1 0.024179137 0.061088731 -0.044615847 9 1 0.003640482 -0.072997646 0.031066510 10 1 -0.004707445 0.014412291 0.001317848 11 1 0.010718212 0.018693139 -0.002759556 12 1 -0.007662960 -0.004882755 0.012208549 13 1 -0.005001546 -0.021140307 -0.000024703 14 1 -0.011511040 -0.007469545 0.006581244 15 1 -0.008555525 0.011825501 -0.004309457 16 1 -0.000004130 0.011485272 -0.018439554 ------------------------------------------------------------------- Cartesian Forces: Max 0.149748677 RMS 0.040245623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101712219 RMS 0.036957893 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 --- 0.05047 0.01777 0.01841 0.01841 0.03196 Eigenvalues --- 0.03255 0.03705 0.03837 0.04976 0.04976 Eigenvalues --- 0.05016 0.00732 0.05102 0.06020 0.07403 Eigenvalues --- 0.07562 0.07664 0.08147 0.08368 0.08829 Eigenvalues --- 0.08831 0.10048 0.10182 0.12562 0.15995 Eigenvalues --- 0.15999 0.17459 0.21945 0.34433 0.34435 Eigenvalues --- 0.34435 0.34435 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34599 0.34599 0.38221 0.40632 Eigenvalues --- 0.41947 0.426461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05432 0.00409 0.00300 -0.05432 0.00000 R6 R7 R8 R9 R10 1 0.57867 -0.00409 -0.00300 -0.05432 -0.00300 R11 R12 R13 R14 R15 1 -0.00409 0.05432 0.00000 0.00300 0.00409 R16 A1 A2 A3 A4 1 -0.57867 -0.02562 -0.02428 -0.02784 0.00000 A5 A6 A7 A8 A9 1 -0.00942 0.00942 -0.11273 0.02562 0.02428 A10 A11 A12 A13 A14 1 -0.03984 0.00050 0.02784 -0.11273 0.00050 A15 A16 A17 A18 A19 1 -0.03984 0.02428 0.02562 0.02784 0.00000 A20 A21 A22 A23 A24 1 0.00942 -0.00942 -0.02428 -0.02562 -0.02784 A25 A26 A27 A28 A29 1 0.11273 0.03984 -0.00050 0.11273 -0.00050 A30 D1 D2 D3 D4 1 0.03984 0.16836 0.16830 -0.00403 -0.00409 D5 D6 D7 D8 D9 1 0.05531 0.16836 -0.00403 0.05525 0.16830 D10 D11 D12 D13 D14 1 -0.00409 0.00000 -0.01581 -0.00721 0.00721 D15 D16 D17 D18 D19 1 -0.00860 0.00000 0.01581 0.00000 0.00860 D20 D21 D22 D23 D24 1 -0.05531 -0.05525 0.00403 0.00409 -0.16836 D25 D26 D27 D28 D29 1 -0.16830 0.00403 -0.16836 0.00409 -0.16830 D30 D31 D32 D33 D34 1 0.05531 0.05525 0.00000 -0.01581 -0.00721 D35 D36 D37 D38 D39 1 0.00721 -0.00860 0.00000 0.01581 0.00000 D40 D41 D42 1 0.00860 -0.05531 -0.05525 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05432 0.05432 0.00000 0.05047 2 R2 0.00409 0.00409 0.00000 0.01777 3 R3 0.00300 0.00300 -0.03504 0.01841 4 R4 -0.05432 -0.05432 0.00000 0.01841 5 R5 0.00000 0.00000 -0.07052 0.03196 6 R6 0.57867 0.57867 0.00000 0.03255 7 R7 -0.00409 -0.00409 0.00000 0.03705 8 R8 -0.00300 -0.00300 0.07192 0.03837 9 R9 -0.05432 -0.05432 0.00000 0.04976 10 R10 -0.00300 -0.00300 0.00823 0.04976 11 R11 -0.00409 -0.00409 0.00000 0.05016 12 R12 0.05432 0.05432 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05102 14 R14 0.00300 0.00300 0.00000 0.06020 15 R15 0.00409 0.00409 0.00000 0.07403 16 R16 -0.57867 -0.57867 0.00441 0.07562 17 A1 -0.02562 -0.02562 0.00000 0.07664 18 A2 -0.02428 -0.02428 0.00000 0.08147 19 A3 -0.02784 -0.02784 -0.00662 0.08368 20 A4 0.00000 0.00000 0.00000 0.08829 21 A5 -0.00942 -0.00942 0.00000 0.08831 22 A6 0.00942 0.00942 0.00000 0.10048 23 A7 -0.11273 -0.11273 -0.08515 0.10182 24 A8 0.02562 0.02562 0.00000 0.12562 25 A9 0.02428 0.02428 0.00000 0.15995 26 A10 -0.03984 -0.03984 0.00000 0.15999 27 A11 0.00050 0.00050 0.00000 0.17459 28 A12 0.02784 0.02784 0.06635 0.21945 29 A13 -0.11273 -0.11273 0.00000 0.34433 30 A14 0.00050 0.00050 -0.01185 0.34435 31 A15 -0.03984 -0.03984 -0.00601 0.34435 32 A16 0.02428 0.02428 -0.00582 0.34435 33 A17 0.02562 0.02562 0.00000 0.34439 34 A18 0.02784 0.02784 -0.01184 0.34440 35 A19 0.00000 0.00000 -0.00576 0.34440 36 A20 0.00942 0.00942 -0.00175 0.34440 37 A21 -0.00942 -0.00942 -0.00253 0.34599 38 A22 -0.02428 -0.02428 -0.03085 0.34599 39 A23 -0.02562 -0.02562 0.00000 0.38221 40 A24 -0.02784 -0.02784 0.00000 0.40632 41 A25 0.11273 0.11273 0.00000 0.41947 42 A26 0.03984 0.03984 -0.07448 0.42646 43 A27 -0.00050 -0.00050 0.000001000.00000 44 A28 0.11273 0.11273 0.000001000.00000 45 A29 -0.00050 -0.00050 0.000001000.00000 46 A30 0.03984 0.03984 0.000001000.00000 47 D1 0.16836 0.16836 0.000001000.00000 48 D2 0.16830 0.16830 0.000001000.00000 49 D3 -0.00403 -0.00403 0.000001000.00000 50 D4 -0.00409 -0.00409 0.000001000.00000 51 D5 0.05531 0.05531 0.000001000.00000 52 D6 0.16836 0.16836 0.000001000.00000 53 D7 -0.00403 -0.00403 0.000001000.00000 54 D8 0.05525 0.05525 0.000001000.00000 55 D9 0.16830 0.16830 0.000001000.00000 56 D10 -0.00409 -0.00409 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01581 -0.01581 0.000001000.00000 59 D13 -0.00721 -0.00721 0.000001000.00000 60 D14 0.00721 0.00721 0.000001000.00000 61 D15 -0.00860 -0.00860 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01581 0.01581 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00860 0.00860 0.000001000.00000 66 D20 -0.05531 -0.05531 0.000001000.00000 67 D21 -0.05525 -0.05525 0.000001000.00000 68 D22 0.00403 0.00403 0.000001000.00000 69 D23 0.00409 0.00409 0.000001000.00000 70 D24 -0.16836 -0.16836 0.000001000.00000 71 D25 -0.16830 -0.16830 0.000001000.00000 72 D26 0.00403 0.00403 0.000001000.00000 73 D27 -0.16836 -0.16836 0.000001000.00000 74 D28 0.00409 0.00409 0.000001000.00000 75 D29 -0.16830 -0.16830 0.000001000.00000 76 D30 0.05531 0.05531 0.000001000.00000 77 D31 0.05525 0.05525 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01581 -0.01581 0.000001000.00000 80 D34 -0.00721 -0.00721 0.000001000.00000 81 D35 0.00721 0.00721 0.000001000.00000 82 D36 -0.00860 -0.00860 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01581 0.01581 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00860 0.00860 0.000001000.00000 87 D41 -0.05531 -0.05531 0.000001000.00000 88 D42 -0.05525 -0.05525 0.000001000.00000 RFO step: Lambda0=5.046607121D-02 Lambda=-1.28190796D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05353375 RMS(Int)= 0.00131427 Iteration 2 RMS(Cart)= 0.00169205 RMS(Int)= 0.00027141 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00027140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68108 -0.07448 0.00000 -0.02585 -0.02520 2.65588 R2 2.06602 -0.01451 0.00000 -0.00581 -0.00581 2.06021 R3 2.06594 -0.01328 0.00000 -0.00531 -0.00531 2.06063 R4 2.68108 -0.07448 0.00000 -0.02453 -0.02520 2.65588 R5 2.06331 -0.04378 0.00000 -0.01732 -0.01732 2.04600 R6 4.64696 0.10171 0.00000 0.10751 0.12157 4.76853 R7 2.06602 -0.01451 0.00000 -0.00571 -0.00581 2.06021 R8 2.06594 -0.01328 0.00000 -0.00524 -0.00531 2.06063 R9 2.68108 -0.07448 0.00000 -0.02453 -0.02520 2.65588 R10 2.06594 -0.01328 0.00000 -0.00524 -0.00531 2.06063 R11 2.06602 -0.01451 0.00000 -0.00571 -0.00581 2.06021 R12 2.68108 -0.07448 0.00000 -0.02585 -0.02520 2.65588 R13 2.06331 -0.04378 0.00000 -0.01732 -0.01732 2.04600 R14 2.06594 -0.01328 0.00000 -0.00531 -0.00531 2.06063 R15 2.06602 -0.01451 0.00000 -0.00581 -0.00581 2.06021 R16 4.64696 0.10171 0.00000 0.12156 0.12157 4.76853 A1 2.10976 -0.00615 0.00000 -0.00425 -0.00453 2.10524 A2 2.08286 -0.00978 0.00000 -0.00630 -0.00581 2.07705 A3 1.97328 0.01247 0.00000 0.00706 0.00690 1.98018 A4 2.18609 0.06110 0.00000 0.02791 0.02752 2.21361 A5 2.04852 -0.03067 0.00000 -0.01396 -0.01395 2.03457 A6 2.04852 -0.03067 0.00000 -0.01419 -0.01395 2.03457 A7 1.40701 0.04630 0.00000 0.04061 0.03739 1.44440 A8 2.10976 -0.00615 0.00000 -0.00487 -0.00453 2.10524 A9 2.08286 -0.00978 0.00000 -0.00689 -0.00581 2.07705 A10 1.81133 0.01340 0.00000 0.01090 0.01022 1.82156 A11 1.95725 -0.05551 0.00000 -0.04235 -0.04228 1.91497 A12 1.97328 0.01247 0.00000 0.00638 0.00690 1.98018 A13 1.40701 0.04630 0.00000 0.04061 0.03739 1.44440 A14 1.95725 -0.05551 0.00000 -0.04235 -0.04228 1.91497 A15 1.81133 0.01340 0.00000 0.01090 0.01022 1.82156 A16 2.08286 -0.00978 0.00000 -0.00689 -0.00581 2.07705 A17 2.10976 -0.00615 0.00000 -0.00487 -0.00453 2.10524 A18 1.97328 0.01247 0.00000 0.00638 0.00690 1.98018 A19 2.18609 0.06110 0.00000 0.02791 0.02752 2.21361 A20 2.04852 -0.03067 0.00000 -0.01419 -0.01395 2.03457 A21 2.04852 -0.03067 0.00000 -0.01396 -0.01395 2.03457 A22 2.08286 -0.00978 0.00000 -0.00630 -0.00581 2.07705 A23 2.10976 -0.00615 0.00000 -0.00425 -0.00453 2.10524 A24 1.97328 0.01247 0.00000 0.00706 0.00690 1.98018 A25 1.40701 0.04630 0.00000 0.03787 0.03739 1.44440 A26 1.81133 0.01340 0.00000 0.00993 0.01022 1.82156 A27 1.95725 -0.05551 0.00000 -0.04234 -0.04228 1.91497 A28 1.40701 0.04630 0.00000 0.03787 0.03739 1.44440 A29 1.95725 -0.05551 0.00000 -0.04234 -0.04228 1.91497 A30 1.81133 0.01340 0.00000 0.00993 0.01022 1.82156 D1 -2.63317 -0.02901 0.00000 -0.03762 -0.03453 -2.66769 D2 0.52087 -0.00484 0.00000 -0.01382 -0.01388 0.50699 D3 -0.02770 -0.03264 0.00000 -0.04292 -0.03966 -0.06736 D4 3.12633 -0.00847 0.00000 -0.01913 -0.01901 3.10732 D5 -1.89569 0.07173 0.00000 0.06998 0.06815 -1.82754 D6 2.63317 0.02901 0.00000 0.03353 0.03453 2.66769 D7 0.02770 0.03264 0.00000 0.04302 0.03966 0.06736 D8 1.23346 0.04756 0.00000 0.04618 0.04750 1.28096 D9 -0.52087 0.00484 0.00000 0.00974 0.01388 -0.50699 D10 -3.12633 0.00847 0.00000 0.01923 0.01901 -3.10732 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05886 0.00510 0.00000 0.00648 0.00543 2.06429 D13 -2.08874 -0.00169 0.00000 -0.00207 -0.00275 -2.09149 D14 2.08874 0.00169 0.00000 0.00207 0.00275 2.09149 D15 -2.13559 0.00679 0.00000 0.00855 0.00818 -2.12741 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05886 -0.00510 0.00000 -0.00648 -0.00543 -2.06429 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13559 -0.00679 0.00000 -0.00855 -0.00818 2.12741 D20 1.89569 -0.07173 0.00000 -0.06998 -0.06815 1.82754 D21 -1.23346 -0.04756 0.00000 -0.04618 -0.04750 -1.28096 D22 -0.02770 -0.03264 0.00000 -0.04302 -0.03966 -0.06736 D23 3.12633 -0.00847 0.00000 -0.01923 -0.01901 3.10732 D24 -2.63317 -0.02901 0.00000 -0.03353 -0.03453 -2.66769 D25 0.52087 -0.00484 0.00000 -0.00974 -0.01388 0.50699 D26 0.02770 0.03264 0.00000 0.04292 0.03966 0.06736 D27 2.63317 0.02901 0.00000 0.03762 0.03453 2.66769 D28 -3.12633 0.00847 0.00000 0.01913 0.01901 -3.10732 D29 -0.52087 0.00484 0.00000 0.01382 0.01388 -0.50699 D30 1.89569 -0.07173 0.00000 -0.07132 -0.06815 1.82754 D31 -1.23346 -0.04756 0.00000 -0.04752 -0.04750 -1.28096 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05886 -0.00510 0.00000 -0.00610 -0.00543 -2.06429 D34 2.08874 0.00169 0.00000 0.00224 0.00275 2.09149 D35 -2.08874 -0.00169 0.00000 -0.00224 -0.00275 -2.09149 D36 2.13559 -0.00679 0.00000 -0.00834 -0.00818 2.12741 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05886 0.00510 0.00000 0.00610 0.00543 2.06429 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13559 0.00679 0.00000 0.00834 0.00818 -2.12741 D41 -1.89569 0.07173 0.00000 0.07132 0.06815 -1.82754 D42 1.23346 0.04756 0.00000 0.04752 0.04750 1.28096 Item Value Threshold Converged? Maximum Force 0.101712 0.000450 NO RMS Force 0.036958 0.000300 NO Maximum Displacement 0.250654 0.001800 NO RMS Displacement 0.054206 0.001200 NO Predicted change in Energy=-9.280718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062003 -0.436821 0.078013 2 6 0 0.071512 0.072891 1.380936 3 6 0 1.264592 0.454954 2.017981 4 6 0 0.930943 -1.723270 3.247436 5 6 0 -0.215286 -1.799463 2.437749 6 6 0 -0.395652 -2.615045 1.307469 7 1 0 -0.987612 -0.297062 -0.480813 8 1 0 -0.836552 0.152935 1.965096 9 1 0 -1.034605 -1.140056 2.694898 10 1 0 0.391243 -3.317642 1.031400 11 1 0 -1.392800 -2.942331 1.012256 12 1 0 0.822191 -0.504202 -0.556589 13 1 0 1.257468 1.212145 2.802317 14 1 0 2.198431 0.420946 1.455979 15 1 0 1.767483 -2.392494 3.043968 16 1 0 0.852280 -1.433123 4.295386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405432 0.000000 3 C 2.513681 1.405432 0.000000 4 C 3.561760 2.729220 2.523399 0.000000 5 C 2.729220 2.169059 2.729220 1.405432 0.000000 6 C 2.523399 2.729220 3.561760 2.513681 1.405432 7 H 1.090216 2.173641 3.447016 4.428856 3.372195 8 H 2.123398 1.082695 2.123398 2.878990 2.102672 9 H 2.878990 2.102672 2.878990 2.123398 1.082695 10 H 3.068144 3.423466 3.996068 2.782825 2.156516 11 H 2.986873 3.372195 4.428856 3.447016 2.173641 12 H 1.090440 2.156516 2.782825 3.996068 3.423466 13 H 3.447016 2.173641 1.090216 2.986873 3.372195 14 H 2.782825 2.156516 1.090440 3.068144 3.423466 15 H 3.996068 3.423466 3.068144 1.090440 2.156516 16 H 4.428856 3.372195 2.986873 1.090216 2.173641 6 7 8 9 10 6 C 0.000000 7 H 2.986873 0.000000 8 H 2.878990 2.491543 0.000000 9 H 2.123398 3.286029 1.497886 0.000000 10 H 1.090440 3.648552 3.797917 3.089037 0.000000 11 H 1.090216 3.064454 3.286029 2.491543 1.823194 12 H 3.068144 1.823194 3.089037 3.797917 3.259274 13 H 4.428856 4.254061 2.491543 3.286029 4.940188 14 H 3.996068 3.797047 3.089037 3.797917 4.174114 15 H 2.782825 4.940188 3.797917 3.089037 2.607751 16 H 3.447016 5.242891 3.286029 2.491543 3.797047 11 12 13 14 15 11 H 0.000000 12 H 3.648552 0.000000 13 H 5.242891 3.797047 0.000000 14 H 4.940188 2.607751 1.823194 0.000000 15 H 3.797047 4.174114 3.648552 3.259274 0.000000 16 H 4.254061 4.940188 3.064454 3.648552 1.823194 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 1.256840 1.261700 0.191301 2 6 0 0.000000 1.084530 -0.412191 3 6 0 -1.256840 1.261700 0.191301 4 6 0 -1.256840 -1.261700 0.191301 5 6 0 0.000000 -1.084530 -0.412191 6 6 0 1.256840 -1.261700 0.191301 7 1 0 2.127030 1.532227 -0.407160 8 1 0 0.000000 0.748943 -1.441565 9 1 0 0.000000 -0.748943 -1.441565 10 1 0 1.303875 -1.629637 1.216712 11 1 0 2.127030 -1.532227 -0.407160 12 1 0 1.303875 1.629637 1.216712 13 1 0 -2.127030 1.532227 -0.407160 14 1 0 -1.303875 1.629637 1.216712 15 1 0 -1.303875 -1.629637 1.216712 16 1 0 -2.127030 -1.532227 -0.407160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2984281 3.5440805 2.2277553 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 223.9402312255 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) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (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) = -231.485022650 A.U. after 11 cycles Convg = 0.2882D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012801133 0.017811733 0.024142791 2 6 0.025109638 0.083786422 -0.055685943 3 6 -0.020665983 -0.004685827 -0.024798414 4 6 -0.022068853 -0.013844443 -0.019629018 5 6 -0.002069080 -0.093649535 0.044464212 6 6 0.011398263 0.008653117 0.029312188 7 1 0.004344217 -0.013645672 0.014069547 8 1 0.011570520 0.028309987 -0.020925875 9 1 0.002007453 -0.034122393 0.014312825 10 1 -0.004588679 0.011773921 0.000258492 11 1 0.009119992 0.017532928 -0.003528586 12 1 -0.007082574 -0.004507443 0.009448181 13 1 -0.004426954 -0.019541905 0.001242877 14 1 -0.009145905 -0.005894474 0.006430834 15 1 -0.006652010 0.010386891 -0.002758854 16 1 0.000348822 0.011636694 -0.016355256 ------------------------------------------------------------------- Cartesian Forces: Max 0.093649535 RMS 0.025313339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050977114 RMS 0.020349265 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 --- 0.05061 0.01802 0.01844 0.02026 0.03189 Eigenvalues --- 0.03398 0.03998 0.00687 0.05144 0.05228 Eigenvalues --- 0.05235 0.05338 0.06038 0.07024 0.07349 Eigenvalues --- 0.07727 0.07775 0.08000 0.08398 0.08517 Eigenvalues --- 0.08609 0.10169 0.12291 0.15988 0.15992 Eigenvalues --- 0.16732 0.17634 0.32950 0.34423 0.34433 Eigenvalues --- 0.34435 0.34435 0.34439 0.34439 0.34440 Eigenvalues --- 0.34440 0.34599 0.38450 0.40720 0.40739 Eigenvalues --- 0.42041 0.637211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05435 0.00409 0.00300 -0.05435 0.00000 R6 R7 R8 R9 R10 1 0.57954 -0.00409 -0.00300 -0.05435 -0.00300 R11 R12 R13 R14 R15 1 -0.00409 0.05435 0.00000 0.00300 0.00409 R16 A1 A2 A3 A4 1 -0.57954 -0.02876 -0.02279 -0.02770 0.00000 A5 A6 A7 A8 A9 1 -0.00934 0.00934 -0.11258 0.02876 0.02279 A10 A11 A12 A13 A14 1 -0.04147 0.00097 0.02770 -0.11258 0.00097 A15 A16 A17 A18 A19 1 -0.04147 0.02279 0.02876 0.02770 0.00000 A20 A21 A22 A23 A24 1 0.00934 -0.00934 -0.02279 -0.02876 -0.02770 A25 A26 A27 A28 A29 1 0.11258 0.04147 -0.00097 0.11258 -0.00097 A30 D1 D2 D3 D4 1 0.04147 0.16775 0.16760 -0.00425 -0.00441 D5 D6 D7 D8 D9 1 0.05449 0.16775 -0.00425 0.05434 0.16760 D10 D11 D12 D13 D14 1 -0.00441 0.00000 -0.01384 -0.00463 0.00463 D15 D16 D17 D18 D19 1 -0.00921 0.00000 0.01384 0.00000 0.00921 D20 D21 D22 D23 D24 1 -0.05449 -0.05434 0.00425 0.00441 -0.16775 D25 D26 D27 D28 D29 1 -0.16760 0.00425 -0.16775 0.00441 -0.16760 D30 D31 D32 D33 D34 1 0.05449 0.05434 0.00000 -0.01384 -0.00463 D35 D36 D37 D38 D39 1 0.00463 -0.00921 0.00000 0.01384 0.00000 D40 D41 D42 1 0.00921 -0.05449 -0.05434 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05435 0.05435 0.00000 0.05061 2 R2 0.00409 0.00409 0.00000 0.01802 3 R3 0.00300 0.00300 0.00000 0.01844 4 R4 -0.05435 -0.05435 0.00264 0.02026 5 R5 0.00000 0.00000 0.00000 0.03189 6 R6 0.57954 0.57954 -0.01407 0.03398 7 R7 -0.00409 -0.00409 0.00000 0.03998 8 R8 -0.00300 -0.00300 0.00000 0.00687 9 R9 -0.05435 -0.05435 0.01436 0.05144 10 R10 -0.00300 -0.00300 0.00000 0.05228 11 R11 -0.00409 -0.00409 0.00000 0.05235 12 R12 0.05435 0.05435 0.00000 0.05338 13 R13 0.00000 0.00000 0.00000 0.06038 14 R14 0.00300 0.00300 0.00552 0.07024 15 R15 0.00409 0.00409 0.00000 0.07349 16 R16 -0.57954 -0.57954 -0.00323 0.07727 17 A1 -0.02876 -0.02876 0.00000 0.07775 18 A2 -0.02279 -0.02279 0.00000 0.08000 19 A3 -0.02770 -0.02770 0.01116 0.08398 20 A4 0.00000 0.00000 0.00000 0.08517 21 A5 -0.00934 -0.00934 0.00000 0.08609 22 A6 0.00934 0.00934 0.00000 0.10169 23 A7 -0.11258 -0.11258 0.00000 0.12291 24 A8 0.02876 0.02876 0.00000 0.15988 25 A9 0.02279 0.02279 0.00000 0.15992 26 A10 -0.04147 -0.04147 -0.02332 0.16732 27 A11 0.00097 0.00097 0.00000 0.17634 28 A12 0.02770 0.02770 0.00507 0.32950 29 A13 -0.11258 -0.11258 -0.01613 0.34423 30 A14 0.00097 0.00097 0.00000 0.34433 31 A15 -0.04147 -0.04147 0.00000 0.34435 32 A16 0.02279 0.02279 0.00000 0.34435 33 A17 0.02876 0.02876 -0.00242 0.34439 34 A18 0.02770 0.02770 0.00000 0.34439 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00934 0.00934 0.00000 0.34440 37 A21 -0.00934 -0.00934 0.00000 0.34599 38 A22 -0.02279 -0.02279 0.00000 0.38450 39 A23 -0.02876 -0.02876 -0.02011 0.40720 40 A24 -0.02770 -0.02770 0.00000 0.40739 41 A25 0.11258 0.11258 0.00000 0.42041 42 A26 0.04147 0.04147 0.08541 0.63721 43 A27 -0.00097 -0.00097 0.000001000.00000 44 A28 0.11258 0.11258 0.000001000.00000 45 A29 -0.00097 -0.00097 0.000001000.00000 46 A30 0.04147 0.04147 0.000001000.00000 47 D1 0.16775 0.16775 0.000001000.00000 48 D2 0.16760 0.16760 0.000001000.00000 49 D3 -0.00425 -0.00425 0.000001000.00000 50 D4 -0.00441 -0.00441 0.000001000.00000 51 D5 0.05449 0.05449 0.000001000.00000 52 D6 0.16775 0.16775 0.000001000.00000 53 D7 -0.00425 -0.00425 0.000001000.00000 54 D8 0.05434 0.05434 0.000001000.00000 55 D9 0.16760 0.16760 0.000001000.00000 56 D10 -0.00441 -0.00441 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01384 -0.01384 0.000001000.00000 59 D13 -0.00463 -0.00463 0.000001000.00000 60 D14 0.00463 0.00463 0.000001000.00000 61 D15 -0.00921 -0.00921 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01384 0.01384 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00921 0.00921 0.000001000.00000 66 D20 -0.05449 -0.05449 0.000001000.00000 67 D21 -0.05434 -0.05434 0.000001000.00000 68 D22 0.00425 0.00425 0.000001000.00000 69 D23 0.00441 0.00441 0.000001000.00000 70 D24 -0.16775 -0.16775 0.000001000.00000 71 D25 -0.16760 -0.16760 0.000001000.00000 72 D26 0.00425 0.00425 0.000001000.00000 73 D27 -0.16775 -0.16775 0.000001000.00000 74 D28 0.00441 0.00441 0.000001000.00000 75 D29 -0.16760 -0.16760 0.000001000.00000 76 D30 0.05449 0.05449 0.000001000.00000 77 D31 0.05434 0.05434 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01384 -0.01384 0.000001000.00000 80 D34 -0.00463 -0.00463 0.000001000.00000 81 D35 0.00463 0.00463 0.000001000.00000 82 D36 -0.00921 -0.00921 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01384 0.01384 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00921 0.00921 0.000001000.00000 87 D41 -0.05449 -0.05449 0.000001000.00000 88 D42 -0.05434 -0.05434 0.000001000.00000 RFO step: Lambda0=5.061397527D-02 Lambda=-2.35536056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.03773138 RMS(Int)= 0.00112890 Iteration 2 RMS(Cart)= 0.00119610 RMS(Int)= 0.00047673 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00047673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65588 -0.05098 0.00000 -0.03349 -0.03296 2.62292 R2 2.06021 -0.01265 0.00000 -0.01360 -0.01360 2.04661 R3 2.06063 -0.01096 0.00000 -0.01112 -0.01112 2.04951 R4 2.65588 -0.05098 0.00000 -0.03226 -0.03296 2.62292 R5 2.04600 -0.01890 0.00000 0.00023 0.00023 2.04623 R6 4.76853 0.04728 0.00000 -0.01431 -0.00121 4.76732 R7 2.06021 -0.01265 0.00000 -0.01351 -0.01360 2.04661 R8 2.06063 -0.01096 0.00000 -0.01105 -0.01112 2.04951 R9 2.65588 -0.05098 0.00000 -0.03226 -0.03296 2.62292 R10 2.06063 -0.01096 0.00000 -0.01105 -0.01112 2.04951 R11 2.06021 -0.01265 0.00000 -0.01351 -0.01360 2.04661 R12 2.65588 -0.05098 0.00000 -0.03349 -0.03296 2.62292 R13 2.04600 -0.01890 0.00000 0.00023 0.00023 2.04623 R14 2.06063 -0.01096 0.00000 -0.01112 -0.01112 2.04951 R15 2.06021 -0.01265 0.00000 -0.01360 -0.01360 2.04661 R16 4.76853 0.04728 0.00000 -0.00119 -0.00121 4.76732 A1 2.10524 -0.00343 0.00000 0.00189 0.00202 2.10726 A2 2.07705 -0.00359 0.00000 0.00376 0.00369 2.08074 A3 1.98018 0.00805 0.00000 0.01457 0.01362 1.99381 A4 2.21361 0.02090 0.00000 -0.02871 -0.02991 2.18370 A5 2.03457 -0.01068 0.00000 0.01354 0.01317 2.04774 A6 2.03457 -0.01068 0.00000 0.01333 0.01317 2.04774 A7 1.44440 0.02258 0.00000 0.03076 0.02953 1.47393 A8 2.10524 -0.00343 0.00000 0.00123 0.00202 2.10726 A9 2.07705 -0.00359 0.00000 0.00324 0.00369 2.08074 A10 1.82156 0.00437 0.00000 -0.03099 -0.03274 1.78882 A11 1.91497 -0.03035 0.00000 -0.03569 -0.03618 1.87880 A12 1.98018 0.00805 0.00000 0.01394 0.01362 1.99381 A13 1.44440 0.02258 0.00000 0.03076 0.02953 1.47393 A14 1.91497 -0.03035 0.00000 -0.03569 -0.03618 1.87880 A15 1.82156 0.00437 0.00000 -0.03099 -0.03274 1.78882 A16 2.07705 -0.00359 0.00000 0.00324 0.00369 2.08074 A17 2.10524 -0.00343 0.00000 0.00123 0.00202 2.10726 A18 1.98018 0.00805 0.00000 0.01394 0.01362 1.99381 A19 2.21361 0.02090 0.00000 -0.02871 -0.02991 2.18370 A20 2.03457 -0.01068 0.00000 0.01333 0.01317 2.04774 A21 2.03457 -0.01068 0.00000 0.01354 0.01317 2.04774 A22 2.07705 -0.00359 0.00000 0.00376 0.00369 2.08074 A23 2.10524 -0.00343 0.00000 0.00189 0.00202 2.10726 A24 1.98018 0.00805 0.00000 0.01457 0.01362 1.99381 A25 1.44440 0.02258 0.00000 0.02821 0.02953 1.47393 A26 1.82156 0.00437 0.00000 -0.03193 -0.03274 1.78882 A27 1.91497 -0.03035 0.00000 -0.03567 -0.03618 1.87880 A28 1.44440 0.02258 0.00000 0.02821 0.02953 1.47393 A29 1.91497 -0.03035 0.00000 -0.03567 -0.03618 1.87880 A30 1.82156 0.00437 0.00000 -0.03193 -0.03274 1.78882 D1 -2.66769 -0.02242 0.00000 -0.09273 -0.08934 -2.75704 D2 0.50699 -0.00524 0.00000 -0.02362 -0.02355 0.48344 D3 -0.06736 -0.01787 0.00000 -0.04660 -0.04346 -0.11083 D4 3.10732 -0.00069 0.00000 0.02251 0.02233 3.12965 D5 -1.82754 0.04055 0.00000 0.07070 0.06850 -1.75904 D6 2.66769 0.02242 0.00000 0.08893 0.08934 2.75704 D7 0.06736 0.01787 0.00000 0.04669 0.04346 0.11083 D8 1.28096 0.02337 0.00000 0.00159 0.00271 1.28367 D9 -0.50699 0.00524 0.00000 0.01982 0.02355 -0.48344 D10 -3.10732 0.00069 0.00000 -0.02241 -0.02233 -3.12965 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06429 0.00236 0.00000 0.01213 0.01142 2.07571 D13 -2.09149 -0.00149 0.00000 -0.00810 -0.00802 -2.09952 D14 2.09149 0.00149 0.00000 0.00810 0.00802 2.09952 D15 -2.12741 0.00384 0.00000 0.02024 0.01945 -2.10796 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06429 -0.00236 0.00000 -0.01213 -0.01142 -2.07571 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12741 -0.00384 0.00000 -0.02024 -0.01945 2.10796 D20 1.82754 -0.04055 0.00000 -0.07070 -0.06850 1.75904 D21 -1.28096 -0.02337 0.00000 -0.00159 -0.00271 -1.28367 D22 -0.06736 -0.01787 0.00000 -0.04669 -0.04346 -0.11083 D23 3.10732 -0.00069 0.00000 0.02241 0.02233 3.12965 D24 -2.66769 -0.02242 0.00000 -0.08893 -0.08934 -2.75704 D25 0.50699 -0.00524 0.00000 -0.01982 -0.02355 0.48344 D26 0.06736 0.01787 0.00000 0.04660 0.04346 0.11083 D27 2.66769 0.02242 0.00000 0.09273 0.08934 2.75704 D28 -3.10732 0.00069 0.00000 -0.02251 -0.02233 -3.12965 D29 -0.50699 0.00524 0.00000 0.02362 0.02355 -0.48344 D30 1.82754 -0.04055 0.00000 -0.07193 -0.06850 1.75904 D31 -1.28096 -0.02337 0.00000 -0.00282 -0.00271 -1.28367 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06429 -0.00236 0.00000 -0.01182 -0.01142 -2.07571 D34 2.09149 0.00149 0.00000 0.00821 0.00802 2.09952 D35 -2.09149 -0.00149 0.00000 -0.00821 -0.00802 -2.09952 D36 2.12741 -0.00384 0.00000 -0.02003 -0.01945 2.10796 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06429 0.00236 0.00000 0.01182 0.01142 2.07571 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12741 0.00384 0.00000 0.02003 0.01945 -2.10796 D41 -1.82754 0.04055 0.00000 0.07193 0.06850 -1.75904 D42 1.28096 0.02337 0.00000 0.00282 0.00271 1.28367 Item Value Threshold Converged? Maximum Force 0.050977 0.000450 NO RMS Force 0.020349 0.000300 NO Maximum Displacement 0.116243 0.001800 NO RMS Displacement 0.037801 0.001200 NO Predicted change in Energy=-3.019219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050795 -0.427383 0.098433 2 6 0 0.056808 0.118375 1.370083 3 6 0 1.249389 0.446638 1.999778 4 6 0 0.915824 -1.731034 3.228921 5 6 0 -0.241256 -1.827535 2.468412 6 6 0 -0.384359 -2.605055 1.327576 7 1 0 -0.969402 -0.334852 -0.467720 8 1 0 -0.853554 0.214448 1.948445 9 1 0 -1.067200 -1.180337 2.735704 10 1 0 0.419651 -3.272727 1.037672 11 1 0 -1.364914 -2.916947 0.989692 12 1 0 0.840161 -0.527432 -0.511855 13 1 0 1.269019 1.169879 2.805674 14 1 0 2.178649 0.372339 1.445506 15 1 0 1.758139 -2.372957 2.995033 16 1 0 0.873507 -1.412216 4.263085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387992 0.000000 3 C 2.463636 1.387992 0.000000 4 C 3.526162 2.759258 2.522759 0.000000 5 C 2.759258 2.254271 2.759258 1.387992 0.000000 6 C 2.522759 2.759258 3.526162 2.463636 1.387992 7 H 1.083019 2.153147 3.409150 4.378191 3.373303 8 H 2.116344 1.082817 2.116344 2.924930 2.194304 9 H 2.924930 2.194304 2.924930 2.116344 1.082817 10 H 3.033064 3.426620 3.930368 2.724808 2.138316 11 H 2.952826 3.373303 4.378191 3.409150 2.153147 12 H 1.084557 2.138316 2.724808 3.930368 3.426620 13 H 3.409150 2.153147 1.083019 2.952826 3.373303 14 H 2.724808 2.138316 1.084557 3.033064 3.426620 15 H 3.930368 3.426620 3.033064 1.084557 2.138316 16 H 4.378191 3.373303 2.952826 1.083019 2.153147 6 7 8 9 10 6 C 0.000000 7 H 2.952826 0.000000 8 H 2.924930 2.480525 0.000000 9 H 2.116344 3.314564 1.615812 0.000000 10 H 1.084557 3.581450 3.822427 3.077683 0.000000 11 H 1.083019 2.991270 3.314564 2.480525 1.820317 12 H 3.033064 1.820317 3.077683 3.822427 3.180332 13 H 4.378191 4.241445 2.480525 3.314564 4.856337 14 H 3.930368 3.751104 3.077683 3.822427 4.067789 15 H 2.724808 4.856337 3.822427 3.077683 2.536218 16 H 3.409150 5.190140 3.314564 2.480525 3.751104 11 12 13 14 15 11 H 0.000000 12 H 3.581450 0.000000 13 H 5.190140 3.751104 0.000000 14 H 4.856337 2.536218 1.820317 0.000000 15 H 3.751104 4.067789 3.581450 3.180332 0.000000 16 H 4.241445 4.856337 2.991270 3.581450 1.820317 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 1.231818 1.261380 0.195304 2 6 0 0.000000 1.127135 -0.430096 3 6 0 -1.231818 1.261380 0.195304 4 6 0 -1.231818 -1.261380 0.195304 5 6 0 0.000000 -1.127135 -0.430096 6 6 0 1.231818 -1.261380 0.195304 7 1 0 2.120722 1.495635 -0.377326 8 1 0 0.000000 0.807906 -1.464787 9 1 0 0.000000 -0.807906 -1.464787 10 1 0 1.268109 -1.590166 1.228186 11 1 0 2.120722 -1.495635 -0.377326 12 1 0 1.268109 1.590166 1.228186 13 1 0 -2.120722 1.495635 -0.377326 14 1 0 -1.268109 1.590166 1.228186 15 1 0 -1.268109 -1.590166 1.228186 16 1 0 -2.120722 -1.495635 -0.377326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4062913 3.4941273 2.2477615 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 224.8278407262 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) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (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) = -231.516937523 A.U. after 10 cycles Convg = 0.5959D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005450154 0.007965514 0.014941822 2 6 0.018103673 0.061574946 -0.040684812 3 6 -0.012740103 -0.004262500 -0.011659010 4 6 -0.012823817 -0.004809025 -0.011350535 5 6 -0.001827053 -0.068542579 0.032757406 6 6 0.005366441 0.007418989 0.015250297 7 1 0.001712386 -0.011164943 0.010049425 8 1 0.009572926 0.021805177 -0.016569708 9 1 0.002125826 -0.026813133 0.010871918 10 1 -0.002927234 0.008191439 -0.000285360 11 1 0.005495942 0.013535960 -0.003892503 12 1 -0.004731517 -0.003587800 0.006363195 13 1 -0.003246903 -0.014498720 0.002797125 14 1 -0.005935829 -0.004397373 0.004602048 15 1 -0.004131546 0.007381866 -0.002046506 16 1 0.000536653 0.010202184 -0.011144803 ------------------------------------------------------------------- Cartesian Forces: Max 0.068542579 RMS 0.018094214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032098563 RMS 0.014475164 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 --- 0.05025 0.01199 0.01816 0.01878 0.02319 Eigenvalues --- 0.03260 0.04091 0.04997 0.00659 0.05408 Eigenvalues --- 0.05426 0.05562 0.06050 0.07378 0.07481 Eigenvalues --- 0.07731 0.07890 0.07930 0.08137 0.08383 Eigenvalues --- 0.08470 0.10207 0.12222 0.15541 0.15918 Eigenvalues --- 0.15921 0.17479 0.32828 0.34432 0.34433 Eigenvalues --- 0.34435 0.34435 0.34439 0.34440 0.34440 Eigenvalues --- 0.34482 0.34599 0.38543 0.40378 0.40650 Eigenvalues --- 0.42100 0.604121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05410 0.00409 0.00300 -0.05410 0.00000 R6 R7 R8 R9 R10 1 0.57791 -0.00409 -0.00300 -0.05410 -0.00300 R11 R12 R13 R14 R15 1 -0.00409 0.05410 0.00000 0.00300 0.00409 R16 A1 A2 A3 A4 1 -0.57791 -0.02692 -0.02037 -0.02551 0.00000 A5 A6 A7 A8 A9 1 -0.00929 0.00929 -0.11269 0.02692 0.02037 A10 A11 A12 A13 A14 1 -0.03954 -0.00028 0.02551 -0.11269 -0.00028 A15 A16 A17 A18 A19 1 -0.03954 0.02037 0.02692 0.02551 0.00000 A20 A21 A22 A23 A24 1 0.00929 -0.00929 -0.02037 -0.02692 -0.02551 A25 A26 A27 A28 A29 1 0.11269 0.03954 0.00028 0.11269 0.00028 A30 D1 D2 D3 D4 1 0.03954 0.16912 0.16864 -0.00398 -0.00445 D5 D6 D7 D8 D9 1 0.05748 0.16912 -0.00398 0.05701 0.16864 D10 D11 D12 D13 D14 1 -0.00445 0.00000 -0.01351 -0.00439 0.00439 D15 D16 D17 D18 D19 1 -0.00912 0.00000 0.01351 0.00000 0.00912 D20 D21 D22 D23 D24 1 -0.05748 -0.05701 0.00398 0.00445 -0.16912 D25 D26 D27 D28 D29 1 -0.16864 0.00398 -0.16912 0.00445 -0.16864 D30 D31 D32 D33 D34 1 0.05748 0.05701 0.00000 -0.01351 -0.00439 D35 D36 D37 D38 D39 1 0.00439 -0.00912 0.00000 0.01351 0.00000 D40 D41 D42 1 0.00912 -0.05748 -0.05701 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05410 0.05410 0.00000 0.05025 2 R2 0.00409 0.00409 -0.02147 0.01199 3 R3 0.00300 0.00300 0.00000 0.01816 4 R4 -0.05410 -0.05410 0.00000 0.01878 5 R5 0.00000 0.00000 0.00961 0.02319 6 R6 0.57791 0.57791 0.00000 0.03260 7 R7 -0.00409 -0.00409 0.00000 0.04091 8 R8 -0.00300 -0.00300 0.01023 0.04997 9 R9 -0.05410 -0.05410 0.00000 0.00659 10 R10 -0.00300 -0.00300 0.00000 0.05408 11 R11 -0.00409 -0.00409 0.00000 0.05426 12 R12 0.05410 0.05410 0.00000 0.05562 13 R13 0.00000 0.00000 0.00000 0.06050 14 R14 0.00300 0.00300 0.00000 0.07378 15 R15 0.00409 0.00409 0.00340 0.07481 16 R16 -0.57791 -0.57791 -0.00563 0.07731 17 A1 -0.02692 -0.02692 0.00000 0.07890 18 A2 -0.02037 -0.02037 0.00000 0.07930 19 A3 -0.02551 -0.02551 0.00621 0.08137 20 A4 0.00000 0.00000 0.00000 0.08383 21 A5 -0.00929 -0.00929 0.00000 0.08470 22 A6 0.00929 0.00929 0.00000 0.10207 23 A7 -0.11269 -0.11269 0.00000 0.12222 24 A8 0.02692 0.02692 -0.01773 0.15541 25 A9 0.02037 0.02037 0.00000 0.15918 26 A10 -0.03954 -0.03954 0.00000 0.15921 27 A11 -0.00028 -0.00028 0.00000 0.17479 28 A12 0.02551 0.02551 0.00457 0.32828 29 A13 -0.11269 -0.11269 -0.00333 0.34432 30 A14 -0.00028 -0.00028 0.00000 0.34433 31 A15 -0.03954 -0.03954 0.00000 0.34435 32 A16 0.02037 0.02037 0.00000 0.34435 33 A17 0.02692 0.02692 0.00000 0.34439 34 A18 0.02551 0.02551 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00929 0.00929 -0.00935 0.34482 37 A21 -0.00929 -0.00929 0.00000 0.34599 38 A22 -0.02037 -0.02037 0.00000 0.38543 39 A23 -0.02692 -0.02692 -0.00472 0.40378 40 A24 -0.02551 -0.02551 0.00000 0.40650 41 A25 0.11269 0.11269 0.00000 0.42100 42 A26 0.03954 0.03954 0.05843 0.60412 43 A27 0.00028 0.00028 0.000001000.00000 44 A28 0.11269 0.11269 0.000001000.00000 45 A29 0.00028 0.00028 0.000001000.00000 46 A30 0.03954 0.03954 0.000001000.00000 47 D1 0.16912 0.16912 0.000001000.00000 48 D2 0.16864 0.16864 0.000001000.00000 49 D3 -0.00398 -0.00398 0.000001000.00000 50 D4 -0.00445 -0.00445 0.000001000.00000 51 D5 0.05748 0.05748 0.000001000.00000 52 D6 0.16912 0.16912 0.000001000.00000 53 D7 -0.00398 -0.00398 0.000001000.00000 54 D8 0.05701 0.05701 0.000001000.00000 55 D9 0.16864 0.16864 0.000001000.00000 56 D10 -0.00445 -0.00445 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01351 -0.01351 0.000001000.00000 59 D13 -0.00439 -0.00439 0.000001000.00000 60 D14 0.00439 0.00439 0.000001000.00000 61 D15 -0.00912 -0.00912 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01351 0.01351 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00912 0.00912 0.000001000.00000 66 D20 -0.05748 -0.05748 0.000001000.00000 67 D21 -0.05701 -0.05701 0.000001000.00000 68 D22 0.00398 0.00398 0.000001000.00000 69 D23 0.00445 0.00445 0.000001000.00000 70 D24 -0.16912 -0.16912 0.000001000.00000 71 D25 -0.16864 -0.16864 0.000001000.00000 72 D26 0.00398 0.00398 0.000001000.00000 73 D27 -0.16912 -0.16912 0.000001000.00000 74 D28 0.00445 0.00445 0.000001000.00000 75 D29 -0.16864 -0.16864 0.000001000.00000 76 D30 0.05748 0.05748 0.000001000.00000 77 D31 0.05701 0.05701 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01351 -0.01351 0.000001000.00000 80 D34 -0.00439 -0.00439 0.000001000.00000 81 D35 0.00439 0.00439 0.000001000.00000 82 D36 -0.00912 -0.00912 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01351 0.01351 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00912 0.00912 0.000001000.00000 87 D41 -0.05748 -0.05748 0.000001000.00000 88 D42 -0.05701 -0.05701 0.000001000.00000 RFO step: Lambda0=5.024558673D-02 Lambda=-2.43742344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04193104 RMS(Int)= 0.00130581 Iteration 2 RMS(Cart)= 0.00144826 RMS(Int)= 0.00045605 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00045604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62292 -0.02924 0.00000 -0.00169 -0.00151 2.62141 R2 2.04661 -0.00766 0.00000 -0.00420 -0.00420 2.04241 R3 2.04951 -0.00714 0.00000 -0.00480 -0.00480 2.04472 R4 2.62292 -0.02924 0.00000 -0.00124 -0.00151 2.62141 R5 2.04623 -0.01496 0.00000 -0.00346 -0.00346 2.04277 R6 4.76732 0.03095 0.00000 -0.06674 -0.06197 4.70536 R7 2.04661 -0.00766 0.00000 -0.00417 -0.00420 2.04241 R8 2.04951 -0.00714 0.00000 -0.00477 -0.00480 2.04472 R9 2.62292 -0.02924 0.00000 -0.00124 -0.00151 2.62141 R10 2.04951 -0.00714 0.00000 -0.00477 -0.00480 2.04472 R11 2.04661 -0.00766 0.00000 -0.00417 -0.00420 2.04241 R12 2.62292 -0.02924 0.00000 -0.00169 -0.00151 2.62141 R13 2.04623 -0.01496 0.00000 -0.00346 -0.00346 2.04277 R14 2.04951 -0.00714 0.00000 -0.00480 -0.00480 2.04472 R15 2.04661 -0.00766 0.00000 -0.00420 -0.00420 2.04241 R16 4.76732 0.03095 0.00000 -0.06196 -0.06197 4.70536 A1 2.10726 -0.00202 0.00000 0.00601 0.00611 2.11336 A2 2.08074 -0.00241 0.00000 0.00067 0.00080 2.08154 A3 1.99381 0.00567 0.00000 0.00875 0.00786 2.00167 A4 2.18370 0.01436 0.00000 -0.02617 -0.02675 2.15695 A5 2.04774 -0.00772 0.00000 0.01101 0.01076 2.05850 A6 2.04774 -0.00772 0.00000 0.01093 0.01076 2.05850 A7 1.47393 0.01791 0.00000 0.03419 0.03452 1.50844 A8 2.10726 -0.00202 0.00000 0.00579 0.00611 2.11336 A9 2.08074 -0.00241 0.00000 0.00050 0.00080 2.08154 A10 1.78882 0.00272 0.00000 -0.02556 -0.02677 1.76205 A11 1.87880 -0.02422 0.00000 -0.03974 -0.04020 1.83860 A12 1.99381 0.00567 0.00000 0.00854 0.00786 2.00167 A13 1.47393 0.01791 0.00000 0.03419 0.03452 1.50844 A14 1.87880 -0.02422 0.00000 -0.03974 -0.04020 1.83860 A15 1.78882 0.00272 0.00000 -0.02556 -0.02677 1.76205 A16 2.08074 -0.00241 0.00000 0.00050 0.00080 2.08154 A17 2.10726 -0.00202 0.00000 0.00579 0.00611 2.11336 A18 1.99381 0.00567 0.00000 0.00854 0.00786 2.00167 A19 2.18370 0.01436 0.00000 -0.02617 -0.02675 2.15695 A20 2.04774 -0.00772 0.00000 0.01093 0.01076 2.05850 A21 2.04774 -0.00772 0.00000 0.01101 0.01076 2.05850 A22 2.08074 -0.00241 0.00000 0.00067 0.00080 2.08154 A23 2.10726 -0.00202 0.00000 0.00601 0.00611 2.11336 A24 1.99381 0.00567 0.00000 0.00875 0.00786 2.00167 A25 1.47393 0.01791 0.00000 0.03326 0.03452 1.50844 A26 1.78882 0.00272 0.00000 -0.02588 -0.02677 1.76205 A27 1.87880 -0.02422 0.00000 -0.03974 -0.04020 1.83860 A28 1.47393 0.01791 0.00000 0.03326 0.03452 1.50844 A29 1.87880 -0.02422 0.00000 -0.03974 -0.04020 1.83860 A30 1.78882 0.00272 0.00000 -0.02588 -0.02677 1.76205 D1 -2.75704 -0.01846 0.00000 -0.08355 -0.08207 -2.83910 D2 0.48344 -0.00456 0.00000 -0.03224 -0.03214 0.45130 D3 -0.11083 -0.01407 0.00000 -0.04596 -0.04479 -0.15562 D4 3.12965 -0.00017 0.00000 0.00534 0.00513 3.13478 D5 -1.75904 0.03210 0.00000 0.07259 0.07158 -1.68746 D6 2.75704 0.01846 0.00000 0.08215 0.08207 2.83910 D7 0.11083 0.01407 0.00000 0.04599 0.04479 0.15562 D8 1.28367 0.01820 0.00000 0.02129 0.02166 1.30533 D9 -0.48344 0.00456 0.00000 0.03085 0.03214 -0.45130 D10 -3.12965 0.00017 0.00000 -0.00531 -0.00513 -3.13478 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07571 0.00145 0.00000 0.00854 0.00804 2.08375 D13 -2.09952 -0.00155 0.00000 -0.01233 -0.01213 -2.11164 D14 2.09952 0.00155 0.00000 0.01233 0.01213 2.11164 D15 -2.10796 0.00300 0.00000 0.02087 0.02017 -2.08779 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07571 -0.00145 0.00000 -0.00854 -0.00804 -2.08375 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10796 -0.00300 0.00000 -0.02087 -0.02017 2.08779 D20 1.75904 -0.03210 0.00000 -0.07259 -0.07158 1.68746 D21 -1.28367 -0.01820 0.00000 -0.02129 -0.02166 -1.30533 D22 -0.11083 -0.01407 0.00000 -0.04599 -0.04479 -0.15562 D23 3.12965 -0.00017 0.00000 0.00531 0.00513 3.13478 D24 -2.75704 -0.01846 0.00000 -0.08215 -0.08207 -2.83910 D25 0.48344 -0.00456 0.00000 -0.03085 -0.03214 0.45130 D26 0.11083 0.01407 0.00000 0.04596 0.04479 0.15562 D27 2.75704 0.01846 0.00000 0.08355 0.08207 2.83910 D28 -3.12965 0.00017 0.00000 -0.00534 -0.00513 -3.13478 D29 -0.48344 0.00456 0.00000 0.03224 0.03214 -0.45130 D30 1.75904 -0.03210 0.00000 -0.07306 -0.07158 1.68746 D31 -1.28367 -0.01820 0.00000 -0.02176 -0.02166 -1.30533 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07571 -0.00145 0.00000 -0.00843 -0.00804 -2.08375 D34 2.09952 0.00155 0.00000 0.01236 0.01213 2.11164 D35 -2.09952 -0.00155 0.00000 -0.01236 -0.01213 -2.11164 D36 2.10796 -0.00300 0.00000 -0.02079 -0.02017 2.08779 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07571 0.00145 0.00000 0.00843 0.00804 2.08375 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10796 0.00300 0.00000 0.02079 0.02017 -2.08779 D41 -1.75904 0.03210 0.00000 0.07306 0.07158 -1.68746 D42 1.28367 0.01820 0.00000 0.02176 0.02166 1.30533 Item Value Threshold Converged? Maximum Force 0.032099 0.000450 NO RMS Force 0.014475 0.000300 NO Maximum Displacement 0.136588 0.001800 NO RMS Displacement 0.042075 0.001200 NO Predicted change in Energy=-2.066984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049556 -0.437552 0.114404 2 6 0 0.038813 0.154970 1.365566 3 6 0 1.240736 0.429819 2.001283 4 6 0 0.911507 -1.719547 3.214450 5 6 0 -0.267558 -1.845167 2.494503 6 6 0 -0.378784 -2.586918 1.327570 7 1 0 -0.961038 -0.386474 -0.464135 8 1 0 -0.874101 0.286727 1.929271 9 1 0 -1.105999 -1.227212 2.783783 10 1 0 0.445235 -3.217724 1.021241 11 1 0 -1.344596 -2.890533 0.949230 12 1 0 0.850178 -0.574059 -0.470922 13 1 0 1.289135 1.126156 2.826443 14 1 0 2.167203 0.311283 1.455052 15 1 0 1.762260 -2.332381 2.947215 16 1 0 0.905576 -1.377902 4.239808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387191 0.000000 3 C 2.444892 1.387191 0.000000 4 C 3.489618 2.773766 2.489967 0.000000 5 C 2.773766 2.317091 2.773766 1.387191 0.000000 6 C 2.489967 2.773766 3.489618 2.444892 1.387191 7 H 1.080794 2.154221 3.404766 4.337683 3.370792 8 H 2.120895 1.080988 2.120895 2.977452 2.287435 9 H 2.977452 2.287435 2.977452 2.120895 1.080988 10 H 2.965893 3.414498 3.859776 2.696685 2.135998 11 H 2.896753 3.370792 4.337683 3.404766 2.154221 12 H 1.082017 2.135998 2.696685 3.859776 3.414498 13 H 3.404766 2.154221 1.080794 2.896753 3.370792 14 H 2.696685 2.135998 1.082017 2.965893 3.414498 15 H 3.859776 3.414498 2.965893 1.082017 2.135998 16 H 4.337683 3.370792 2.896753 1.080794 2.154221 6 7 8 9 10 6 C 0.000000 7 H 2.896753 0.000000 8 H 2.977452 2.487800 0.000000 9 H 2.120895 3.358099 1.753847 0.000000 10 H 1.082017 3.492838 3.853095 3.078152 0.000000 11 H 1.080794 2.900867 3.358099 2.487800 1.820916 12 H 2.965893 1.820916 3.078152 3.853095 3.062596 13 H 4.337683 4.263711 2.487800 3.358099 4.779144 14 H 3.859776 3.735777 3.078152 3.853095 3.950602 15 H 2.696685 4.779144 3.853095 3.078152 2.495548 16 H 3.404766 5.156962 3.358099 2.487800 3.735777 11 12 13 14 15 11 H 0.000000 12 H 3.492838 0.000000 13 H 5.156962 3.735777 0.000000 14 H 4.779144 2.495548 1.820916 0.000000 15 H 3.735777 3.950602 3.492838 3.062596 0.000000 16 H 4.263711 4.779144 2.900867 3.492838 1.820916 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 -1.222446 1.244984 -0.200022 2 6 0 0.000000 1.158545 0.449940 3 6 0 1.222446 1.244984 -0.200022 4 6 0 1.222446 -1.244984 -0.200022 5 6 0 0.000000 -1.158545 0.449940 6 6 0 -1.222446 -1.244984 -0.200022 7 1 0 -2.131856 1.450433 0.346678 8 1 0 0.000000 0.876924 1.493599 9 1 0 0.000000 -0.876924 1.493599 10 1 0 -1.247774 -1.531298 -1.243164 11 1 0 -2.131856 -1.450433 0.346678 12 1 0 -1.247774 1.531298 -1.243164 13 1 0 2.131856 1.450433 0.346678 14 1 0 1.247774 1.531298 -1.243164 15 1 0 1.247774 -1.531298 -1.243164 16 1 0 2.131856 -1.450433 0.346678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4209684 3.5075638 2.2721378 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 225.1292605183 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) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (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) = -231.537358028 A.U. after 12 cycles Convg = 0.2598D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022077 0.004758033 0.015523328 2 6 0.021862564 0.047567813 -0.036816352 3 6 -0.013974191 -0.005322890 -0.006406720 4 6 -0.013095978 0.000410515 -0.009642825 5 6 0.005496252 -0.059279469 0.023491446 6 6 0.001900291 0.010491439 0.012287222 7 1 0.001353039 -0.008465825 0.008680013 8 1 0.007394718 0.015884836 -0.012358705 9 1 0.001917779 -0.019871293 0.007823123 10 1 -0.002474946 0.006456246 -0.000086036 11 1 0.004356590 0.011142826 -0.002387696 12 1 -0.003873267 -0.002672679 0.005066602 13 1 -0.003301267 -0.011594584 0.001873708 14 1 -0.004842133 -0.003323979 0.003649764 15 1 -0.003443812 0.005804946 -0.001502873 16 1 -0.000297716 0.008014067 -0.009194000 ------------------------------------------------------------------- Cartesian Forces: Max 0.059279469 RMS 0.015108625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026490114 RMS 0.011709967 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 --- 0.04979 0.01481 0.01811 0.01912 0.02199 Eigenvalues --- 0.03353 0.04190 0.00646 0.05500 0.05556 Eigenvalues --- 0.05628 0.05712 0.06128 0.07427 0.07630 Eigenvalues --- 0.07841 0.07879 0.08019 0.08213 0.08221 Eigenvalues --- 0.08294 0.10125 0.12336 0.15624 0.15804 Eigenvalues --- 0.15819 0.17442 0.32816 0.34433 0.34434 Eigenvalues --- 0.34435 0.34435 0.34439 0.34440 0.34440 Eigenvalues --- 0.34477 0.34599 0.38552 0.40428 0.40558 Eigenvalues --- 0.42154 0.602371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05402 0.00409 0.00300 -0.05402 0.00000 R6 R7 R8 R9 R10 1 0.57728 -0.00409 -0.00300 -0.05402 -0.00300 R11 R12 R13 R14 R15 1 -0.00409 0.05402 0.00000 0.00300 0.00409 R16 A1 A2 A3 A4 1 -0.57728 -0.02586 -0.01782 -0.02356 0.00000 A5 A6 A7 A8 A9 1 -0.00940 0.00940 -0.11161 0.02586 0.01782 A10 A11 A12 A13 A14 1 -0.03828 -0.00153 0.02356 -0.11161 -0.00153 A15 A16 A17 A18 A19 1 -0.03828 0.01782 0.02586 0.02356 0.00000 A20 A21 A22 A23 A24 1 0.00940 -0.00940 -0.01782 -0.02586 -0.02356 A25 A26 A27 A28 A29 1 0.11161 0.03828 0.00153 0.11161 0.00153 A30 D1 D2 D3 D4 1 0.03828 0.17007 0.16933 -0.00365 -0.00440 D5 D6 D7 D8 D9 1 0.05946 0.17007 -0.00365 0.05871 0.16933 D10 D11 D12 D13 D14 1 -0.00440 0.00000 -0.01282 -0.00368 0.00368 D15 D16 D17 D18 D19 1 -0.00914 0.00000 0.01282 0.00000 0.00914 D20 D21 D22 D23 D24 1 -0.05946 -0.05871 0.00365 0.00440 -0.17007 D25 D26 D27 D28 D29 1 -0.16933 0.00365 -0.17007 0.00440 -0.16933 D30 D31 D32 D33 D34 1 0.05946 0.05871 0.00000 -0.01282 -0.00368 D35 D36 D37 D38 D39 1 0.00368 -0.00914 0.00000 0.01282 0.00000 D40 D41 D42 1 0.00914 -0.05946 -0.05871 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05402 0.05402 0.00000 0.04979 2 R2 0.00409 0.00409 -0.01992 0.01481 3 R3 0.00300 0.00300 0.00000 0.01811 4 R4 -0.05402 -0.05402 0.00000 0.01912 5 R5 0.00000 0.00000 0.00044 0.02199 6 R6 0.57728 0.57728 0.00000 0.03353 7 R7 -0.00409 -0.00409 0.00000 0.04190 8 R8 -0.00300 -0.00300 0.00000 0.00646 9 R9 -0.05402 -0.05402 0.01032 0.05500 10 R10 -0.00300 -0.00300 0.00000 0.05556 11 R11 -0.00409 -0.00409 0.00000 0.05628 12 R12 0.05402 0.05402 0.00000 0.05712 13 R13 0.00000 0.00000 0.00000 0.06128 14 R14 0.00300 0.00300 0.00000 0.07427 15 R15 0.00409 0.00409 0.00195 0.07630 16 R16 -0.57728 -0.57728 0.00000 0.07841 17 A1 -0.02586 -0.02586 0.00743 0.07879 18 A2 -0.01782 -0.01782 0.00000 0.08019 19 A3 -0.02356 -0.02356 0.00000 0.08213 20 A4 0.00000 0.00000 0.00138 0.08221 21 A5 -0.00940 -0.00940 0.00000 0.08294 22 A6 0.00940 0.00940 0.00000 0.10125 23 A7 -0.11161 -0.11161 0.00000 0.12336 24 A8 0.02586 0.02586 -0.01474 0.15624 25 A9 0.01782 0.01782 0.00000 0.15804 26 A10 -0.03828 -0.03828 0.00000 0.15819 27 A11 -0.00153 -0.00153 0.00000 0.17442 28 A12 0.02356 0.02356 0.00373 0.32816 29 A13 -0.11161 -0.11161 0.00000 0.34433 30 A14 -0.00153 -0.00153 -0.00233 0.34434 31 A15 -0.03828 -0.03828 0.00000 0.34435 32 A16 0.01782 0.01782 0.00000 0.34435 33 A17 0.02586 0.02586 0.00000 0.34439 34 A18 0.02356 0.02356 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00940 0.00940 -0.00759 0.34477 37 A21 -0.00940 -0.00940 0.00000 0.34599 38 A22 -0.01782 -0.01782 0.00000 0.38552 39 A23 -0.02586 -0.02586 -0.00517 0.40428 40 A24 -0.02356 -0.02356 0.00000 0.40558 41 A25 0.11161 0.11161 0.00000 0.42154 42 A26 0.03828 0.03828 0.04617 0.60237 43 A27 0.00153 0.00153 0.000001000.00000 44 A28 0.11161 0.11161 0.000001000.00000 45 A29 0.00153 0.00153 0.000001000.00000 46 A30 0.03828 0.03828 0.000001000.00000 47 D1 0.17007 0.17007 0.000001000.00000 48 D2 0.16933 0.16933 0.000001000.00000 49 D3 -0.00365 -0.00365 0.000001000.00000 50 D4 -0.00440 -0.00440 0.000001000.00000 51 D5 0.05946 0.05946 0.000001000.00000 52 D6 0.17007 0.17007 0.000001000.00000 53 D7 -0.00365 -0.00365 0.000001000.00000 54 D8 0.05871 0.05871 0.000001000.00000 55 D9 0.16933 0.16933 0.000001000.00000 56 D10 -0.00440 -0.00440 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01282 -0.01282 0.000001000.00000 59 D13 -0.00368 -0.00368 0.000001000.00000 60 D14 0.00368 0.00368 0.000001000.00000 61 D15 -0.00914 -0.00914 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01282 0.01282 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00914 0.00914 0.000001000.00000 66 D20 -0.05946 -0.05946 0.000001000.00000 67 D21 -0.05871 -0.05871 0.000001000.00000 68 D22 0.00365 0.00365 0.000001000.00000 69 D23 0.00440 0.00440 0.000001000.00000 70 D24 -0.17007 -0.17007 0.000001000.00000 71 D25 -0.16933 -0.16933 0.000001000.00000 72 D26 0.00365 0.00365 0.000001000.00000 73 D27 -0.17007 -0.17007 0.000001000.00000 74 D28 0.00440 0.00440 0.000001000.00000 75 D29 -0.16933 -0.16933 0.000001000.00000 76 D30 0.05946 0.05946 0.000001000.00000 77 D31 0.05871 0.05871 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01282 -0.01282 0.000001000.00000 80 D34 -0.00368 -0.00368 0.000001000.00000 81 D35 0.00368 0.00368 0.000001000.00000 82 D36 -0.00914 -0.00914 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01282 0.01282 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00914 0.00914 0.000001000.00000 87 D41 -0.05946 -0.05946 0.000001000.00000 88 D42 -0.05871 -0.05871 0.000001000.00000 RFO step: Lambda0=4.978532143D-02 Lambda=-1.88207319D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.04169350 RMS(Int)= 0.00119768 Iteration 2 RMS(Cart)= 0.00140811 RMS(Int)= 0.00040548 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00040547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62141 -0.02491 0.00000 -0.00665 -0.00654 2.61487 R2 2.04241 -0.00619 0.00000 -0.00407 -0.00407 2.03833 R3 2.04472 -0.00562 0.00000 -0.00418 -0.00418 2.04054 R4 2.62141 -0.02491 0.00000 -0.00632 -0.00654 2.61487 R5 2.04277 -0.01075 0.00000 -0.00079 -0.00079 2.04198 R6 4.70536 0.02133 0.00000 -0.08931 -0.08575 4.61960 R7 2.04241 -0.00619 0.00000 -0.00405 -0.00407 2.03833 R8 2.04472 -0.00562 0.00000 -0.00416 -0.00418 2.04054 R9 2.62141 -0.02491 0.00000 -0.00632 -0.00654 2.61487 R10 2.04472 -0.00562 0.00000 -0.00416 -0.00418 2.04054 R11 2.04241 -0.00619 0.00000 -0.00405 -0.00407 2.03833 R12 2.62141 -0.02491 0.00000 -0.00665 -0.00654 2.61487 R13 2.04277 -0.01075 0.00000 -0.00079 -0.00079 2.04198 R14 2.04472 -0.00562 0.00000 -0.00418 -0.00418 2.04054 R15 2.04241 -0.00619 0.00000 -0.00407 -0.00407 2.03833 R16 4.70536 0.02133 0.00000 -0.08575 -0.08575 4.61960 A1 2.11336 -0.00176 0.00000 0.00140 0.00146 2.11482 A2 2.08154 -0.00159 0.00000 -0.00126 -0.00097 2.08058 A3 2.00167 0.00430 0.00000 0.00839 0.00778 2.00944 A4 2.15695 0.01092 0.00000 -0.02247 -0.02310 2.13385 A5 2.05850 -0.00618 0.00000 0.00725 0.00671 2.06522 A6 2.05850 -0.00618 0.00000 0.00719 0.00671 2.06522 A7 1.50844 0.01487 0.00000 0.03906 0.03946 1.54790 A8 2.11336 -0.00176 0.00000 0.00124 0.00146 2.11482 A9 2.08154 -0.00159 0.00000 -0.00137 -0.00097 2.08058 A10 1.76205 0.00197 0.00000 -0.01861 -0.01958 1.74248 A11 1.83860 -0.01990 0.00000 -0.04008 -0.04044 1.79816 A12 2.00167 0.00430 0.00000 0.00825 0.00778 2.00944 A13 1.50844 0.01487 0.00000 0.03906 0.03946 1.54790 A14 1.83860 -0.01990 0.00000 -0.04008 -0.04044 1.79816 A15 1.76205 0.00197 0.00000 -0.01861 -0.01958 1.74248 A16 2.08154 -0.00159 0.00000 -0.00137 -0.00097 2.08058 A17 2.11336 -0.00176 0.00000 0.00124 0.00146 2.11482 A18 2.00167 0.00430 0.00000 0.00825 0.00778 2.00944 A19 2.15695 0.01092 0.00000 -0.02247 -0.02310 2.13385 A20 2.05850 -0.00618 0.00000 0.00719 0.00671 2.06522 A21 2.05850 -0.00618 0.00000 0.00725 0.00671 2.06522 A22 2.08154 -0.00159 0.00000 -0.00126 -0.00097 2.08058 A23 2.11336 -0.00176 0.00000 0.00140 0.00146 2.11482 A24 2.00167 0.00430 0.00000 0.00839 0.00778 2.00944 A25 1.50844 0.01487 0.00000 0.03837 0.03946 1.54790 A26 1.76205 0.00197 0.00000 -0.01885 -0.01958 1.74248 A27 1.83860 -0.01990 0.00000 -0.04009 -0.04044 1.79816 A28 1.50844 0.01487 0.00000 0.03837 0.03946 1.54790 A29 1.83860 -0.01990 0.00000 -0.04009 -0.04044 1.79816 A30 1.76205 0.00197 0.00000 -0.01885 -0.01958 1.74248 D1 -2.83910 -0.01533 0.00000 -0.07517 -0.07399 -2.91310 D2 0.45130 -0.00316 0.00000 -0.01161 -0.01152 0.43977 D3 -0.15562 -0.01186 0.00000 -0.05174 -0.05088 -0.20649 D4 3.13478 0.00031 0.00000 0.01182 0.01160 -3.13681 D5 -1.68746 0.02649 0.00000 0.07593 0.07511 -1.61234 D6 2.83910 0.01533 0.00000 0.07412 0.07399 2.91310 D7 0.15562 0.01186 0.00000 0.05176 0.05088 0.20649 D8 1.30533 0.01432 0.00000 0.01238 0.01264 1.31797 D9 -0.45130 0.00316 0.00000 0.01057 0.01152 -0.43977 D10 -3.13478 -0.00031 0.00000 -0.01179 -0.01160 3.13681 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08375 0.00086 0.00000 0.00618 0.00570 2.08945 D13 -2.11164 -0.00110 0.00000 -0.00782 -0.00773 -2.11938 D14 2.11164 0.00110 0.00000 0.00782 0.00773 2.11938 D15 -2.08779 0.00195 0.00000 0.01400 0.01343 -2.07436 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08375 -0.00086 0.00000 -0.00618 -0.00570 -2.08945 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08779 -0.00195 0.00000 -0.01400 -0.01343 2.07436 D20 1.68746 -0.02649 0.00000 -0.07593 -0.07511 1.61234 D21 -1.30533 -0.01432 0.00000 -0.01238 -0.01264 -1.31797 D22 -0.15562 -0.01186 0.00000 -0.05176 -0.05088 -0.20649 D23 3.13478 0.00031 0.00000 0.01179 0.01160 -3.13681 D24 -2.83910 -0.01533 0.00000 -0.07412 -0.07399 -2.91310 D25 0.45130 -0.00316 0.00000 -0.01057 -0.01152 0.43977 D26 0.15562 0.01186 0.00000 0.05174 0.05088 0.20649 D27 2.83910 0.01533 0.00000 0.07517 0.07399 2.91310 D28 -3.13478 -0.00031 0.00000 -0.01182 -0.01160 3.13681 D29 -0.45130 0.00316 0.00000 0.01161 0.01152 -0.43977 D30 1.68746 -0.02649 0.00000 -0.07630 -0.07511 1.61234 D31 -1.30533 -0.01432 0.00000 -0.01274 -0.01264 -1.31797 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08375 -0.00086 0.00000 -0.00610 -0.00570 -2.08945 D34 2.11164 0.00110 0.00000 0.00784 0.00773 2.11938 D35 -2.11164 -0.00110 0.00000 -0.00784 -0.00773 -2.11938 D36 2.08779 -0.00195 0.00000 -0.01394 -0.01343 2.07436 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08375 0.00086 0.00000 0.00610 0.00570 2.08945 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08779 0.00195 0.00000 0.01394 0.01343 -2.07436 D41 -1.68746 0.02649 0.00000 0.07630 0.07511 -1.61234 D42 1.30533 0.01432 0.00000 0.01274 0.01264 1.31797 Item Value Threshold Converged? Maximum Force 0.026490 0.000450 NO RMS Force 0.011710 0.000300 NO Maximum Displacement 0.125098 0.001800 NO RMS Displacement 0.041772 0.001200 NO Predicted change in Energy=-1.670169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048462 -0.452684 0.134460 2 6 0 0.026928 0.189555 1.357795 3 6 0 1.230549 0.407104 2.004844 4 6 0 0.907320 -1.703091 3.195901 5 6 0 -0.287923 -1.865947 2.517981 6 6 0 -0.371691 -2.562879 1.325516 7 1 0 -0.953339 -0.431762 -0.452246 8 1 0 -0.888204 0.351713 1.909041 9 1 0 -1.137049 -1.272869 2.826004 10 1 0 0.470245 -3.156488 1.001861 11 1 0 -1.325297 -2.860086 0.918373 12 1 0 0.857838 -0.626091 -0.426370 13 1 0 1.299818 1.082875 2.842697 14 1 0 2.153788 0.245084 1.468784 15 1 0 1.766195 -2.285313 2.897016 16 1 0 0.927860 -1.345449 4.213315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383728 0.000000 3 C 2.423519 1.383728 0.000000 4 C 3.442304 2.781336 2.444589 0.000000 5 C 2.781336 2.381229 2.781336 1.383728 0.000000 6 C 2.444589 2.781336 3.442304 2.423519 1.383728 7 H 1.078639 2.150164 3.392691 4.288041 3.364805 8 H 2.121641 1.080571 2.121641 3.016974 2.376796 9 H 3.016974 2.376796 3.016974 2.121641 1.080571 10 H 2.886520 3.393998 3.779315 2.667809 2.130478 11 H 2.835562 3.364805 4.288041 3.392691 2.150164 12 H 1.079806 2.130478 2.667809 3.779315 3.393998 13 H 3.392691 2.150164 1.078639 2.835562 3.364805 14 H 2.667809 2.130478 1.079806 2.886520 3.393998 15 H 3.779315 3.393998 2.886520 1.079806 2.130478 16 H 4.288041 3.364805 2.835562 1.078639 2.150164 6 7 8 9 10 6 C 0.000000 7 H 2.835562 0.000000 8 H 3.016974 2.488725 0.000000 9 H 2.121641 3.389414 1.882023 0.000000 10 H 1.079806 3.400757 3.869862 3.075534 0.000000 11 H 1.078639 2.813131 3.389414 2.488725 1.821756 12 H 2.886520 1.821756 3.075534 3.869862 2.931379 13 H 4.288041 4.269366 2.488725 3.389414 4.695643 14 H 3.779315 3.715200 3.075534 3.869862 3.824006 15 H 2.667809 4.695643 3.869862 3.075534 2.455614 16 H 3.392691 5.112846 3.389414 2.488725 3.715200 11 12 13 14 15 11 H 0.000000 12 H 3.400757 0.000000 13 H 5.112846 3.715200 0.000000 14 H 4.695643 2.455614 1.821756 0.000000 15 H 3.715200 3.824006 3.400757 2.931379 0.000000 16 H 4.269366 4.695643 2.813131 3.400757 1.821756 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 -1.211759 1.222294 -0.203170 2 6 0 0.000000 1.190614 0.464168 3 6 0 1.211759 1.222294 -0.203170 4 6 0 1.211759 -1.222294 -0.203170 5 6 0 0.000000 -1.190614 0.464168 6 6 0 -1.211759 -1.222294 -0.203170 7 1 0 -2.134683 1.406566 0.323820 8 1 0 0.000000 0.941012 1.515516 9 1 0 0.000000 -0.941012 1.515516 10 1 0 -1.227807 -1.465689 -1.255064 11 1 0 -2.134683 -1.406566 0.323820 12 1 0 -1.227807 1.465689 -1.255064 13 1 0 2.134683 1.406566 0.323820 14 1 0 1.227807 1.465689 -1.255064 15 1 0 1.227807 -1.465689 -1.255064 16 1 0 2.134683 -1.406566 0.323820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4535667 3.5414720 2.3067919 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 225.9081919419 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) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (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) = -231.553984469 A.U. after 10 cycles Convg = 0.7471D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002896580 0.001524734 0.013195867 2 6 0.021565445 0.034636845 -0.030668998 3 6 -0.012603325 -0.005000420 -0.000998956 4 6 -0.011149903 0.004488230 -0.006354633 5 6 0.008953330 -0.047701204 0.015805057 6 6 -0.001443158 0.011013384 0.007840190 7 1 0.000932982 -0.006420018 0.006834435 8 1 0.006193300 0.012674204 -0.010061267 9 1 0.001787273 -0.016090497 0.006174389 10 1 -0.002133789 0.004705804 -0.000205713 11 1 0.003246433 0.008683318 -0.001690339 12 1 -0.003159883 -0.001993042 0.003575316 13 1 -0.002750004 -0.008895827 0.001448557 14 1 -0.003565832 -0.002265933 0.002981670 15 1 -0.002539737 0.004432914 -0.000799359 16 1 -0.000436553 0.006207509 -0.007076217 ------------------------------------------------------------------- Cartesian Forces: Max 0.047701204 RMS 0.012087103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021743136 RMS 0.009208097 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 --- 0.04316 0.01178 0.01788 0.01941 0.02304 Eigenvalues --- 0.03482 0.00633 0.04334 0.05671 0.05682 Eigenvalues --- 0.05770 0.05830 0.06407 0.07490 0.07650 Eigenvalues --- 0.07767 0.07882 0.07995 0.08084 0.08241 Eigenvalues --- 0.08548 0.09916 0.12645 0.15601 0.15638 Eigenvalues --- 0.15719 0.17503 0.32801 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34485 0.34599 0.38545 0.40472 0.40574 Eigenvalues --- 0.42642 0.601841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00014 0.00000 0.00000 0.00014 0.00000 R6 R7 R8 R9 R10 1 0.48483 0.00000 0.00000 0.00014 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00014 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48483 -0.01135 -0.03153 -0.02730 0.00000 A5 A6 A7 A8 A9 1 0.00770 -0.00770 -0.09273 0.01135 0.03153 A10 A11 A12 A13 A14 1 -0.10184 0.02837 0.02730 -0.09273 0.02837 A15 A16 A17 A18 A19 1 -0.10184 0.03153 0.01135 0.02730 0.00000 A20 A21 A22 A23 A24 1 -0.00770 0.00770 -0.03153 -0.01135 -0.02730 A25 A26 A27 A28 A29 1 0.09273 0.10184 -0.02837 0.09273 -0.02837 A30 D1 D2 D3 D4 1 0.10184 0.22612 0.22701 0.03453 0.03542 D5 D6 D7 D8 D9 1 0.05108 0.22612 0.03453 0.05197 0.22701 D10 D11 D12 D13 D14 1 0.03542 0.00000 0.01205 0.01405 -0.01405 D15 D16 D17 D18 D19 1 -0.00200 0.00000 -0.01205 0.00000 0.00200 D20 D21 D22 D23 D24 1 -0.05108 -0.05197 -0.03453 -0.03542 -0.22612 D25 D26 D27 D28 D29 1 -0.22701 -0.03453 -0.22612 -0.03542 -0.22701 D30 D31 D32 D33 D34 1 0.05108 0.05197 0.00000 0.01205 0.01405 D35 D36 D37 D38 D39 1 -0.01405 -0.00200 0.00000 -0.01205 0.00000 D40 D41 D42 1 0.00200 -0.05108 -0.05197 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9523 Tangent TS vect // Eig F Eigenval 1 R1 0.05399 -0.00014 0.00000 0.04316 2 R2 0.00409 0.00000 -0.03281 0.01178 3 R3 0.00300 0.00000 0.00000 0.01788 4 R4 -0.05399 0.00014 0.00000 0.01941 5 R5 0.00000 0.00000 0.00888 0.02304 6 R6 0.57690 0.48483 0.00000 0.03482 7 R7 -0.00409 0.00000 0.00000 0.00633 8 R8 -0.00300 0.00000 0.00000 0.04334 9 R9 -0.05399 0.00014 0.01666 0.05671 10 R10 -0.00300 0.00000 0.00000 0.05682 11 R11 -0.00409 0.00000 0.00000 0.05770 12 R12 0.05399 -0.00014 0.00000 0.05830 13 R13 0.00000 0.00000 0.00000 0.06407 14 R14 0.00300 0.00000 0.00000 0.07490 15 R15 0.00409 0.00000 0.00467 0.07650 16 R16 -0.57690 -0.48483 0.00000 0.07767 17 A1 -0.02602 -0.01135 0.00993 0.07882 18 A2 -0.01586 -0.03153 0.00000 0.07995 19 A3 -0.02213 -0.02730 0.00000 0.08084 20 A4 0.00000 0.00000 0.00000 0.08241 21 A5 -0.00953 0.00770 0.00773 0.08548 22 A6 0.00953 -0.00770 0.00000 0.09916 23 A7 -0.11081 -0.09273 0.00000 0.12645 24 A8 0.02602 0.01135 0.00000 0.15601 25 A9 0.01586 0.03153 0.00000 0.15638 26 A10 -0.03771 -0.10184 -0.02341 0.15719 27 A11 -0.00255 0.02837 0.00000 0.17503 28 A12 0.02213 0.02730 0.00668 0.32801 29 A13 -0.11081 -0.09273 -0.00263 0.34435 30 A14 -0.00255 0.02837 0.00000 0.34435 31 A15 -0.03771 -0.10184 0.00000 0.34435 32 A16 0.01586 0.03153 0.00000 0.34435 33 A17 0.02602 0.01135 0.00000 0.34440 34 A18 0.02213 0.02730 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00953 -0.00770 -0.01164 0.34485 37 A21 -0.00953 0.00770 0.00000 0.34599 38 A22 -0.01586 -0.03153 0.00000 0.38545 39 A23 -0.02602 -0.01135 0.00000 0.40472 40 A24 -0.02213 -0.02730 -0.00557 0.40574 41 A25 0.11081 0.09273 0.00000 0.42642 42 A26 0.03771 0.10184 0.07129 0.60184 43 A27 0.00255 -0.02837 0.000001000.00000 44 A28 0.11081 0.09273 0.000001000.00000 45 A29 0.00255 -0.02837 0.000001000.00000 46 A30 0.03771 0.10184 0.000001000.00000 47 D1 0.17062 0.22612 0.000001000.00000 48 D2 0.16952 0.22701 0.000001000.00000 49 D3 -0.00329 0.03453 0.000001000.00000 50 D4 -0.00439 0.03542 0.000001000.00000 51 D5 0.06104 0.05108 0.000001000.00000 52 D6 0.17062 0.22612 0.000001000.00000 53 D7 -0.00329 0.03453 0.000001000.00000 54 D8 0.05994 0.05197 0.000001000.00000 55 D9 0.16952 0.22701 0.000001000.00000 56 D10 -0.00439 0.03542 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01198 0.01205 0.000001000.00000 59 D13 -0.00254 0.01405 0.000001000.00000 60 D14 0.00254 -0.01405 0.000001000.00000 61 D15 -0.00944 -0.00200 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01198 -0.01205 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00944 0.00200 0.000001000.00000 66 D20 -0.06104 -0.05108 0.000001000.00000 67 D21 -0.05994 -0.05197 0.000001000.00000 68 D22 0.00329 -0.03453 0.000001000.00000 69 D23 0.00439 -0.03542 0.000001000.00000 70 D24 -0.17062 -0.22612 0.000001000.00000 71 D25 -0.16952 -0.22701 0.000001000.00000 72 D26 0.00329 -0.03453 0.000001000.00000 73 D27 -0.17062 -0.22612 0.000001000.00000 74 D28 0.00439 -0.03542 0.000001000.00000 75 D29 -0.16952 -0.22701 0.000001000.00000 76 D30 0.06104 0.05108 0.000001000.00000 77 D31 0.05994 0.05197 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01198 0.01205 0.000001000.00000 80 D34 -0.00254 0.01405 0.000001000.00000 81 D35 0.00254 -0.01405 0.000001000.00000 82 D36 -0.00944 -0.00200 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01198 -0.01205 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00944 0.00200 0.000001000.00000 87 D41 -0.06104 -0.05108 0.000001000.00000 88 D42 -0.05994 -0.05197 0.000001000.00000 RFO step: Lambda0=4.315589405D-02 Lambda=-3.84487132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.04442562 RMS(Int)= 0.00117991 Iteration 2 RMS(Cart)= 0.00154290 RMS(Int)= 0.00034703 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00034703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61487 -0.01771 0.00000 -0.00531 -0.00531 2.60956 R2 2.03833 -0.00462 0.00000 -0.00475 -0.00475 2.03358 R3 2.04054 -0.00419 0.00000 -0.00463 -0.00463 2.03591 R4 2.61487 -0.01771 0.00000 -0.00531 -0.00531 2.60956 R5 2.04198 -0.00848 0.00000 -0.00186 -0.00186 2.04013 R6 4.61960 0.01405 0.00000 -0.09239 -0.09238 4.52722 R7 2.03833 -0.00462 0.00000 -0.00475 -0.00475 2.03358 R8 2.04054 -0.00419 0.00000 -0.00463 -0.00463 2.03591 R9 2.61487 -0.01771 0.00000 -0.00531 -0.00531 2.60956 R10 2.04054 -0.00419 0.00000 -0.00463 -0.00463 2.03591 R11 2.03833 -0.00462 0.00000 -0.00475 -0.00475 2.03358 R12 2.61487 -0.01771 0.00000 -0.00531 -0.00531 2.60956 R13 2.04198 -0.00848 0.00000 -0.00186 -0.00186 2.04013 R14 2.04054 -0.00419 0.00000 -0.00463 -0.00463 2.03591 R15 2.03833 -0.00462 0.00000 -0.00475 -0.00475 2.03358 R16 4.61960 0.01405 0.00000 -0.09238 -0.09238 4.52722 A1 2.11482 -0.00138 0.00000 0.00109 0.00106 2.11588 A2 2.08058 -0.00091 0.00000 -0.00105 -0.00056 2.08002 A3 2.00944 0.00300 0.00000 0.00730 0.00664 2.01608 A4 2.13385 0.00945 0.00000 -0.01605 -0.01645 2.11741 A5 2.06522 -0.00555 0.00000 0.00316 0.00272 2.06794 A6 2.06522 -0.00555 0.00000 0.00316 0.00272 2.06794 A7 1.54790 0.01223 0.00000 0.04201 0.04273 1.59063 A8 2.11482 -0.00138 0.00000 0.00109 0.00106 2.11588 A9 2.08058 -0.00091 0.00000 -0.00106 -0.00056 2.08002 A10 1.74248 0.00172 0.00000 -0.01403 -0.01458 1.72789 A11 1.79816 -0.01635 0.00000 -0.04712 -0.04738 1.75078 A12 2.00944 0.00300 0.00000 0.00730 0.00664 2.01608 A13 1.54790 0.01223 0.00000 0.04201 0.04273 1.59063 A14 1.79816 -0.01635 0.00000 -0.04712 -0.04738 1.75078 A15 1.74248 0.00172 0.00000 -0.01403 -0.01458 1.72789 A16 2.08058 -0.00091 0.00000 -0.00106 -0.00056 2.08002 A17 2.11482 -0.00138 0.00000 0.00109 0.00106 2.11588 A18 2.00944 0.00300 0.00000 0.00730 0.00664 2.01608 A19 2.13385 0.00945 0.00000 -0.01605 -0.01645 2.11741 A20 2.06522 -0.00555 0.00000 0.00316 0.00272 2.06794 A21 2.06522 -0.00555 0.00000 0.00316 0.00272 2.06794 A22 2.08058 -0.00091 0.00000 -0.00105 -0.00056 2.08002 A23 2.11482 -0.00138 0.00000 0.00109 0.00106 2.11588 A24 2.00944 0.00300 0.00000 0.00730 0.00664 2.01608 A25 1.54790 0.01223 0.00000 0.04201 0.04273 1.59063 A26 1.74248 0.00172 0.00000 -0.01403 -0.01458 1.72789 A27 1.79816 -0.01635 0.00000 -0.04712 -0.04738 1.75078 A28 1.54790 0.01223 0.00000 0.04201 0.04273 1.59063 A29 1.79816 -0.01635 0.00000 -0.04712 -0.04738 1.75078 A30 1.74248 0.00172 0.00000 -0.01403 -0.01458 1.72789 D1 -2.91310 -0.01238 0.00000 -0.06776 -0.06751 -2.98060 D2 0.43977 -0.00246 0.00000 -0.01457 -0.01451 0.42526 D3 -0.20649 -0.00979 0.00000 -0.04669 -0.04665 -0.25315 D4 -3.13681 0.00013 0.00000 0.00651 0.00634 -3.13047 D5 -1.61234 0.02174 0.00000 0.07710 0.07684 -1.53550 D6 2.91310 0.01238 0.00000 0.06776 0.06751 2.98060 D7 0.20649 0.00979 0.00000 0.04669 0.04665 0.25315 D8 1.31797 0.01182 0.00000 0.02390 0.02385 1.34182 D9 -0.43977 0.00246 0.00000 0.01456 0.01451 -0.42526 D10 3.13681 -0.00013 0.00000 -0.00651 -0.00634 3.13047 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08945 0.00043 0.00000 0.00457 0.00403 2.09348 D13 -2.11938 -0.00104 0.00000 -0.00795 -0.00790 -2.12728 D14 2.11938 0.00104 0.00000 0.00795 0.00790 2.12728 D15 -2.07436 0.00147 0.00000 0.01252 0.01194 -2.06243 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08945 -0.00043 0.00000 -0.00457 -0.00403 -2.09348 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07436 -0.00147 0.00000 -0.01252 -0.01194 2.06243 D20 1.61234 -0.02174 0.00000 -0.07710 -0.07684 1.53550 D21 -1.31797 -0.01182 0.00000 -0.02390 -0.02385 -1.34182 D22 -0.20649 -0.00979 0.00000 -0.04669 -0.04665 -0.25315 D23 -3.13681 0.00013 0.00000 0.00651 0.00634 -3.13047 D24 -2.91310 -0.01238 0.00000 -0.06776 -0.06751 -2.98060 D25 0.43977 -0.00246 0.00000 -0.01456 -0.01451 0.42526 D26 0.20649 0.00979 0.00000 0.04669 0.04665 0.25315 D27 2.91310 0.01238 0.00000 0.06776 0.06751 2.98060 D28 3.13681 -0.00013 0.00000 -0.00651 -0.00634 3.13047 D29 -0.43977 0.00246 0.00000 0.01457 0.01451 -0.42526 D30 1.61234 -0.02174 0.00000 -0.07710 -0.07684 1.53550 D31 -1.31797 -0.01182 0.00000 -0.02390 -0.02385 -1.34182 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08945 -0.00043 0.00000 -0.00457 -0.00403 -2.09348 D34 2.11938 0.00104 0.00000 0.00795 0.00790 2.12728 D35 -2.11938 -0.00104 0.00000 -0.00795 -0.00790 -2.12728 D36 2.07436 -0.00147 0.00000 -0.01252 -0.01194 2.06243 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08945 0.00043 0.00000 0.00457 0.00403 2.09348 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07436 0.00147 0.00000 0.01252 0.01194 -2.06243 D41 -1.61234 0.02174 0.00000 0.07710 0.07684 -1.53550 D42 1.31797 0.01182 0.00000 0.02390 0.02385 1.34182 Item Value Threshold Converged? Maximum Force 0.021743 0.000450 NO RMS Force 0.009208 0.000300 NO Maximum Displacement 0.142471 0.001800 NO RMS Displacement 0.044587 0.001200 NO Predicted change in Energy=-1.440744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049571 -0.470055 0.153550 2 6 0 0.022062 0.223483 1.345526 3 6 0 1.221012 0.384067 2.011609 4 6 0 0.904247 -1.683929 3.178847 5 6 0 -0.301944 -1.891790 2.539449 6 6 0 -0.366336 -2.538052 1.320789 7 1 0 -0.948444 -0.471289 -0.438118 8 1 0 -0.894383 0.427106 1.878610 9 1 0 -1.164143 -1.334018 2.872641 10 1 0 0.491340 -3.089327 0.972679 11 1 0 -1.309730 -2.829942 0.893176 12 1 0 0.859105 -0.688380 -0.382488 13 1 0 1.305279 1.043729 2.857652 14 1 0 2.141927 0.173970 1.493469 15 1 0 1.774162 -2.226977 2.848635 16 1 0 0.943993 -1.314924 4.188947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380917 0.000000 3 C 2.407548 1.380917 0.000000 4 C 3.396422 2.788823 2.395704 0.000000 5 C 2.788823 2.450472 2.788823 1.380917 0.000000 6 C 2.395704 2.788823 3.396422 2.407548 1.380917 7 H 1.076125 2.146154 3.382208 4.240920 3.361799 8 H 2.120008 1.079589 2.120008 3.063030 2.482936 9 H 3.063030 2.482936 3.063030 2.120008 1.079589 10 H 2.797167 3.366593 3.698143 2.648172 2.125597 11 H 2.775628 3.361799 4.240920 3.382208 2.146154 12 H 1.077355 2.125597 2.648172 3.698143 3.366593 13 H 3.382208 2.146154 1.076125 2.775628 3.361799 14 H 2.648172 2.125597 1.077355 2.797167 3.366593 15 H 3.698143 3.366593 2.797167 1.077355 2.125597 16 H 4.240920 3.361799 2.775628 1.076125 2.146154 6 7 8 9 10 6 C 0.000000 7 H 2.775628 0.000000 8 H 3.063030 2.485410 0.000000 9 H 2.120008 3.428112 2.040202 0.000000 10 H 1.077355 3.304157 3.886675 3.071089 0.000000 11 H 1.076125 2.732420 3.428112 2.485410 1.821388 12 H 2.797167 1.821388 3.071089 3.886675 2.781417 13 H 4.240920 4.270439 2.485410 3.428112 4.614951 14 H 3.698143 3.701051 3.071089 3.886675 3.693883 15 H 2.648172 4.614951 3.886675 3.071089 2.430739 16 H 3.382208 5.069790 3.428112 2.485410 3.701051 11 12 13 14 15 11 H 0.000000 12 H 3.304157 0.000000 13 H 5.069790 3.701051 0.000000 14 H 4.614951 2.430739 1.821388 0.000000 15 H 3.701051 3.693883 3.304157 2.781417 0.000000 16 H 4.270439 4.614951 2.732420 3.304157 1.821388 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 -1.203774 1.197852 -0.204207 2 6 0 0.000000 1.225236 0.471892 3 6 0 1.203774 1.197852 -0.204207 4 6 0 1.203774 -1.197852 -0.204207 5 6 0 0.000000 -1.225236 0.471892 6 6 0 -1.203774 -1.197852 -0.204207 7 1 0 -2.135220 1.366210 0.307759 8 1 0 0.000000 1.020101 1.531813 9 1 0 0.000000 -1.020101 1.531813 10 1 0 -1.215369 -1.390708 -1.264097 11 1 0 -2.135220 -1.366210 0.307759 12 1 0 -1.215369 1.390708 -1.264097 13 1 0 2.135220 1.366210 0.307759 14 1 0 1.215369 1.390708 -1.264097 15 1 0 1.215369 -1.390708 -1.264097 16 1 0 2.135220 -1.366210 0.307759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4810329 3.5788482 2.3374451 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 226.6744637244 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) (B2) (A1) (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) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.568434765 A.U. after 10 cycles Convg = 0.7611D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005372217 -0.001515526 0.011516527 2 6 0.019998659 0.023570700 -0.024510648 3 6 -0.011193499 -0.005428760 0.003003676 4 6 -0.009175884 0.007743221 -0.004430983 5 6 0.010760868 -0.036738120 0.009529451 6 6 -0.003354601 0.011656454 0.004081867 7 1 0.000185411 -0.004479283 0.004784831 8 1 0.004778241 0.010103845 -0.007912061 9 1 0.001285340 -0.012699519 0.004958839 10 1 -0.001522050 0.002697311 -0.000329121 11 1 0.001817910 0.006178469 -0.001230723 12 1 -0.002126954 -0.001251796 0.001899873 13 1 -0.002138272 -0.006041330 0.001386753 14 1 -0.002021041 -0.001180598 0.002054757 15 1 -0.001416138 0.002768509 -0.000174237 16 1 -0.000505773 0.004616423 -0.004628801 ------------------------------------------------------------------- Cartesian Forces: Max 0.036738120 RMS 0.009523608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017131623 RMS 0.006932088 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 --- 0.04277 0.01442 0.01749 0.01963 0.02523 Eigenvalues --- 0.03617 0.00621 0.04516 0.05743 0.05751 Eigenvalues --- 0.05814 0.06008 0.06615 0.07586 0.07597 Eigenvalues --- 0.07731 0.07767 0.07833 0.07952 0.08394 Eigenvalues --- 0.08851 0.09623 0.13094 0.15386 0.15427 Eigenvalues --- 0.15667 0.17657 0.32758 0.34435 0.34435 Eigenvalues --- 0.34435 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34494 0.34599 0.38543 0.40416 0.40636 Eigenvalues --- 0.42643 0.594301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.47635 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 -0.47635 -0.00151 -0.03435 -0.02964 0.00000 A5 A6 A7 A8 A9 1 0.00986 -0.00986 -0.09129 0.00151 0.03435 A10 A11 A12 A13 A14 1 -0.10207 0.03108 0.02964 -0.09129 0.03108 A15 A16 A17 A18 A19 1 -0.10207 0.03435 0.00151 0.02964 0.00000 A20 A21 A22 A23 A24 1 -0.00986 0.00986 -0.03435 -0.00151 -0.02964 A25 A26 A27 A28 A29 1 0.09129 0.10207 -0.03108 0.09129 -0.03108 A30 D1 D2 D3 D4 1 0.10207 0.22810 0.22954 0.03949 0.04094 D5 D6 D7 D8 D9 1 0.05128 0.22810 0.03949 0.05273 0.22954 D10 D11 D12 D13 D14 1 0.04094 0.00000 0.01895 0.02906 -0.02906 D15 D16 D17 D18 D19 1 -0.01011 0.00000 -0.01895 0.00000 0.01011 D20 D21 D22 D23 D24 1 -0.05128 -0.05273 -0.03949 -0.04094 -0.22810 D25 D26 D27 D28 D29 1 -0.22954 -0.03949 -0.22810 -0.04094 -0.22954 D30 D31 D32 D33 D34 1 0.05128 0.05273 0.00000 0.01895 0.02906 D35 D36 D37 D38 D39 1 -0.02906 -0.01011 0.00000 -0.01895 0.00000 D40 D41 D42 1 0.01011 -0.05128 -0.05273 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9441 Tangent TS vect // Eig F Eigenval 1 R1 0.05400 0.00011 0.00000 0.04277 2 R2 0.00409 0.00000 -0.02745 0.01442 3 R3 0.00300 0.00000 0.00000 0.01749 4 R4 -0.05400 -0.00011 0.00000 0.01963 5 R5 0.00000 0.00000 0.01453 0.02523 6 R6 0.57695 0.47635 0.00000 0.03617 7 R7 -0.00409 0.00000 0.00000 0.00621 8 R8 -0.00300 0.00000 0.00000 0.04516 9 R9 -0.05400 -0.00011 0.00000 0.05743 10 R10 -0.00300 0.00000 0.00000 0.05751 11 R11 -0.00409 0.00000 -0.01407 0.05814 12 R12 0.05400 0.00011 0.00000 0.06008 13 R13 0.00000 0.00000 0.00000 0.06615 14 R14 0.00300 0.00000 0.00000 0.07586 15 R15 0.00409 0.00000 0.00782 0.07597 16 R16 -0.57695 -0.47635 0.00000 0.07731 17 A1 -0.02681 -0.00151 0.00000 0.07767 18 A2 -0.01367 -0.03435 -0.00375 0.07833 19 A3 -0.02062 -0.02964 0.00000 0.07952 20 A4 0.00000 0.00000 0.00000 0.08394 21 A5 -0.00959 0.00986 0.00736 0.08851 22 A6 0.00959 -0.00986 0.00000 0.09623 23 A7 -0.11016 -0.09129 0.00000 0.13094 24 A8 0.02681 0.00151 0.00000 0.15386 25 A9 0.01367 0.03435 0.00000 0.15427 26 A10 -0.03754 -0.10207 -0.01651 0.15667 27 A11 -0.00308 0.03108 0.00000 0.17657 28 A12 0.02062 0.02964 0.00616 0.32758 29 A13 -0.11016 -0.09129 0.00000 0.34435 30 A14 -0.00308 0.03108 0.00000 0.34435 31 A15 -0.03754 -0.10207 0.00000 0.34435 32 A16 0.01367 0.03435 -0.00112 0.34436 33 A17 0.02681 0.00151 0.00000 0.34440 34 A18 0.02062 0.02964 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00959 -0.00986 -0.00730 0.34494 37 A21 -0.00959 0.00986 0.00000 0.34599 38 A22 -0.01367 -0.03435 0.00000 0.38543 39 A23 -0.02681 -0.00151 0.00000 0.40416 40 A24 -0.02062 -0.02964 -0.00157 0.40636 41 A25 0.11016 0.09129 0.00000 0.42643 42 A26 0.03754 0.10207 0.05069 0.59430 43 A27 0.00308 -0.03108 0.000001000.00000 44 A28 0.11016 0.09129 0.000001000.00000 45 A29 0.00308 -0.03108 0.000001000.00000 46 A30 0.03754 0.10207 0.000001000.00000 47 D1 0.17087 0.22810 0.000001000.00000 48 D2 0.16946 0.22954 0.000001000.00000 49 D3 -0.00318 0.03949 0.000001000.00000 50 D4 -0.00459 0.04094 0.000001000.00000 51 D5 0.06188 0.05128 0.000001000.00000 52 D6 0.17087 0.22810 0.000001000.00000 53 D7 -0.00318 0.03949 0.000001000.00000 54 D8 0.06047 0.05273 0.000001000.00000 55 D9 0.16946 0.22954 0.000001000.00000 56 D10 -0.00459 0.04094 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01078 0.01895 0.000001000.00000 59 D13 -0.00085 0.02906 0.000001000.00000 60 D14 0.00085 -0.02906 0.000001000.00000 61 D15 -0.00993 -0.01011 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01078 -0.01895 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00993 0.01011 0.000001000.00000 66 D20 -0.06188 -0.05128 0.000001000.00000 67 D21 -0.06047 -0.05273 0.000001000.00000 68 D22 0.00318 -0.03949 0.000001000.00000 69 D23 0.00459 -0.04094 0.000001000.00000 70 D24 -0.17087 -0.22810 0.000001000.00000 71 D25 -0.16946 -0.22954 0.000001000.00000 72 D26 0.00318 -0.03949 0.000001000.00000 73 D27 -0.17087 -0.22810 0.000001000.00000 74 D28 0.00459 -0.04094 0.000001000.00000 75 D29 -0.16946 -0.22954 0.000001000.00000 76 D30 0.06188 0.05128 0.000001000.00000 77 D31 0.06047 0.05273 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01078 0.01895 0.000001000.00000 80 D34 -0.00085 0.02906 0.000001000.00000 81 D35 0.00085 -0.02906 0.000001000.00000 82 D36 -0.00993 -0.01011 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01078 -0.01895 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00993 0.01011 0.000001000.00000 87 D41 -0.06188 -0.05128 0.000001000.00000 88 D42 -0.06047 -0.05273 0.000001000.00000 RFO step: Lambda0=4.277060934D-02 Lambda=-3.00174492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.04457638 RMS(Int)= 0.00104379 Iteration 2 RMS(Cart)= 0.00153111 RMS(Int)= 0.00024890 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00024890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60956 -0.01153 0.00000 -0.00220 -0.00220 2.60736 R2 2.03358 -0.00278 0.00000 -0.00276 -0.00276 2.03083 R3 2.03591 -0.00249 0.00000 -0.00260 -0.00260 2.03330 R4 2.60956 -0.01153 0.00000 -0.00220 -0.00220 2.60736 R5 2.04013 -0.00606 0.00000 -0.00120 -0.00120 2.03893 R6 4.52722 0.00798 0.00000 -0.10528 -0.10527 4.42195 R7 2.03358 -0.00278 0.00000 -0.00276 -0.00276 2.03083 R8 2.03591 -0.00249 0.00000 -0.00260 -0.00260 2.03330 R9 2.60956 -0.01153 0.00000 -0.00220 -0.00220 2.60736 R10 2.03591 -0.00249 0.00000 -0.00260 -0.00260 2.03330 R11 2.03358 -0.00278 0.00000 -0.00276 -0.00276 2.03083 R12 2.60956 -0.01153 0.00000 -0.00220 -0.00220 2.60736 R13 2.04013 -0.00606 0.00000 -0.00120 -0.00120 2.03893 R14 2.03591 -0.00249 0.00000 -0.00260 -0.00260 2.03330 R15 2.03358 -0.00278 0.00000 -0.00276 -0.00276 2.03083 R16 4.52722 0.00798 0.00000 -0.10527 -0.10527 4.42195 A1 2.11588 -0.00113 0.00000 -0.00019 -0.00029 2.11559 A2 2.08002 -0.00033 0.00000 -0.00009 0.00049 2.08051 A3 2.01608 0.00187 0.00000 0.00425 0.00374 2.01982 A4 2.11741 0.00852 0.00000 -0.00555 -0.00581 2.11159 A5 2.06794 -0.00504 0.00000 -0.00214 -0.00242 2.06551 A6 2.06794 -0.00504 0.00000 -0.00214 -0.00242 2.06551 A7 1.59063 0.00942 0.00000 0.04269 0.04279 1.63342 A8 2.11588 -0.00113 0.00000 -0.00019 -0.00029 2.11559 A9 2.08002 -0.00033 0.00000 -0.00009 0.00049 2.08051 A10 1.72789 0.00168 0.00000 -0.00781 -0.00802 1.71987 A11 1.75078 -0.01267 0.00000 -0.04671 -0.04681 1.70396 A12 2.01608 0.00187 0.00000 0.00425 0.00374 2.01982 A13 1.59063 0.00942 0.00000 0.04269 0.04279 1.63342 A14 1.75078 -0.01267 0.00000 -0.04671 -0.04681 1.70396 A15 1.72789 0.00168 0.00000 -0.00781 -0.00802 1.71987 A16 2.08002 -0.00033 0.00000 -0.00009 0.00049 2.08051 A17 2.11588 -0.00113 0.00000 -0.00019 -0.00029 2.11559 A18 2.01608 0.00187 0.00000 0.00425 0.00374 2.01982 A19 2.11741 0.00852 0.00000 -0.00555 -0.00581 2.11159 A20 2.06794 -0.00504 0.00000 -0.00214 -0.00242 2.06551 A21 2.06794 -0.00504 0.00000 -0.00214 -0.00242 2.06551 A22 2.08002 -0.00033 0.00000 -0.00009 0.00049 2.08051 A23 2.11588 -0.00113 0.00000 -0.00019 -0.00029 2.11559 A24 2.01608 0.00187 0.00000 0.00425 0.00374 2.01982 A25 1.59063 0.00942 0.00000 0.04268 0.04279 1.63342 A26 1.72789 0.00168 0.00000 -0.00781 -0.00802 1.71987 A27 1.75078 -0.01267 0.00000 -0.04671 -0.04681 1.70396 A28 1.59063 0.00942 0.00000 0.04268 0.04279 1.63342 A29 1.75078 -0.01267 0.00000 -0.04671 -0.04681 1.70396 A30 1.72789 0.00168 0.00000 -0.00781 -0.00802 1.71987 D1 -2.98060 -0.00945 0.00000 -0.05846 -0.05840 -3.03900 D2 0.42526 -0.00185 0.00000 -0.01557 -0.01555 0.40971 D3 -0.25315 -0.00789 0.00000 -0.04645 -0.04646 -0.29960 D4 -3.13047 -0.00029 0.00000 -0.00356 -0.00361 -3.13408 D5 -1.53550 0.01713 0.00000 0.07578 0.07574 -1.45977 D6 2.98060 0.00945 0.00000 0.05845 0.05840 3.03900 D7 0.25315 0.00789 0.00000 0.04645 0.04646 0.29960 D8 1.34182 0.00953 0.00000 0.03289 0.03289 1.37471 D9 -0.42526 0.00185 0.00000 0.01556 0.01555 -0.40971 D10 3.13047 0.00029 0.00000 0.00356 0.00361 3.13408 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09348 0.00013 0.00000 0.00340 0.00282 2.09630 D13 -2.12728 -0.00092 0.00000 -0.00735 -0.00744 -2.13471 D14 2.12728 0.00092 0.00000 0.00735 0.00744 2.13471 D15 -2.06243 0.00105 0.00000 0.01074 0.01026 -2.05217 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09348 -0.00013 0.00000 -0.00340 -0.00282 -2.09630 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06243 -0.00105 0.00000 -0.01074 -0.01026 2.05217 D20 1.53550 -0.01713 0.00000 -0.07578 -0.07574 1.45977 D21 -1.34182 -0.00953 0.00000 -0.03289 -0.03289 -1.37471 D22 -0.25315 -0.00789 0.00000 -0.04645 -0.04646 -0.29960 D23 -3.13047 -0.00029 0.00000 -0.00356 -0.00361 -3.13408 D24 -2.98060 -0.00945 0.00000 -0.05845 -0.05840 -3.03900 D25 0.42526 -0.00185 0.00000 -0.01556 -0.01555 0.40971 D26 0.25315 0.00789 0.00000 0.04645 0.04646 0.29960 D27 2.98060 0.00945 0.00000 0.05846 0.05840 3.03900 D28 3.13047 0.00029 0.00000 0.00356 0.00361 3.13408 D29 -0.42526 0.00185 0.00000 0.01557 0.01555 -0.40971 D30 1.53550 -0.01713 0.00000 -0.07578 -0.07574 1.45977 D31 -1.34182 -0.00953 0.00000 -0.03290 -0.03289 -1.37471 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09348 -0.00013 0.00000 -0.00340 -0.00282 -2.09630 D34 2.12728 0.00092 0.00000 0.00735 0.00744 2.13471 D35 -2.12728 -0.00092 0.00000 -0.00735 -0.00744 -2.13471 D36 2.06243 -0.00105 0.00000 -0.01074 -0.01026 2.05217 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09348 0.00013 0.00000 0.00340 0.00282 2.09630 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06243 0.00105 0.00000 0.01074 0.01026 -2.05217 D41 -1.53550 0.01713 0.00000 0.07578 0.07574 -1.45977 D42 1.34182 0.00953 0.00000 0.03290 0.03289 1.37471 Item Value Threshold Converged? Maximum Force 0.017132 0.000450 NO RMS Force 0.006932 0.000300 NO Maximum Displacement 0.142544 0.001800 NO RMS Displacement 0.044585 0.001200 NO Predicted change in Energy=-1.137309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054025 -0.492035 0.170567 2 6 0 0.025535 0.250615 1.330679 3 6 0 1.213407 0.359969 2.024018 4 6 0 0.904008 -1.659941 3.164115 5 6 0 -0.306700 -1.918373 2.554921 6 6 0 -0.363424 -2.511945 1.310665 7 1 0 -0.950234 -0.504521 -0.422360 8 1 0 -0.890834 0.502537 1.841508 9 1 0 -1.182717 -1.403018 2.917060 10 1 0 0.504529 -3.023560 0.932995 11 1 0 -1.301841 -2.799986 0.873269 12 1 0 0.851707 -0.757013 -0.346312 13 1 0 1.304094 1.010903 2.874294 14 1 0 2.134881 0.105574 1.530160 15 1 0 1.787703 -2.160974 2.809467 16 1 0 0.952486 -1.284562 4.169923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379753 0.000000 3 C 2.401577 1.379753 0.000000 4 C 3.353082 2.789880 2.339997 0.000000 5 C 2.789880 2.512700 2.789880 1.379753 0.000000 6 C 2.339997 2.789880 3.353082 2.401577 1.379753 7 H 1.074667 2.143711 3.378379 4.199525 3.358172 8 H 2.116947 1.078954 2.116947 3.105971 2.590555 9 H 3.105971 2.590555 3.105971 2.116947 1.078954 10 H 2.702203 3.332839 3.625067 2.645173 2.123717 11 H 2.716150 3.358172 4.199525 3.378379 2.143711 12 H 1.075977 2.123717 2.645173 3.625067 3.332839 13 H 3.378379 2.143711 1.074667 2.716150 3.358172 14 H 2.645173 2.123717 1.075977 2.702203 3.332839 15 H 3.625067 3.332839 2.702203 1.075977 2.123717 16 H 4.199525 3.358172 2.716150 1.074667 2.143711 6 7 8 9 10 6 C 0.000000 7 H 2.716150 0.000000 8 H 3.105971 2.478465 0.000000 9 H 2.116947 3.465987 2.207520 0.000000 10 H 1.075977 3.209187 3.899461 3.067486 0.000000 11 H 1.074667 2.659218 3.465987 2.478465 1.821133 12 H 2.702203 1.821133 3.067486 3.899461 2.625718 13 H 4.199525 4.271584 2.478465 3.465987 4.548059 14 H 3.625067 3.701687 3.067486 3.899461 3.578566 15 H 2.645173 4.548059 3.899461 3.067486 2.431407 16 H 3.378379 5.031687 3.465987 2.478465 3.701687 11 12 13 14 15 11 H 0.000000 12 H 3.209187 0.000000 13 H 5.031687 3.701687 0.000000 14 H 4.548059 2.431407 1.821133 0.000000 15 H 3.701687 3.578566 3.209187 2.625718 0.000000 16 H 4.271584 4.548059 2.659218 3.209187 1.821133 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 -1.200789 1.169999 -0.202793 2 6 0 0.000000 1.256350 0.471275 3 6 0 1.200789 1.169999 -0.202793 4 6 0 1.200789 -1.169999 -0.202793 5 6 0 0.000000 -1.256350 0.471275 6 6 0 -1.200789 -1.169999 -0.202793 7 1 0 -2.135792 1.329609 0.302382 8 1 0 0.000000 1.103760 1.539385 9 1 0 0.000000 -1.103760 1.539385 10 1 0 -1.215703 -1.312859 -1.269140 11 1 0 -2.135792 -1.329609 0.302382 12 1 0 -1.215703 1.312859 -1.269140 13 1 0 2.135792 1.329609 0.302382 14 1 0 1.215703 1.312859 -1.269140 15 1 0 1.215703 -1.312859 -1.269140 16 1 0 2.135792 -1.329609 0.302382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4925201 3.6343796 2.3651445 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 227.4279150693 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) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.579846611 A.U. after 10 cycles Convg = 0.6678D-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 -0.005879859 -0.003300996 0.010459909 2 6 0.017424261 0.016003077 -0.019271490 3 6 -0.009889064 -0.005996099 0.004596980 4 6 -0.007582265 0.009063810 -0.003903282 5 6 0.010678982 -0.028033405 0.005584016 6 6 -0.003573060 0.011758913 0.001959647 7 1 -0.000073477 -0.002754479 0.003238733 8 1 0.003817979 0.008270726 -0.006412754 9 1 0.000970277 -0.010320464 0.004080669 10 1 -0.001240692 0.001075159 -0.000110121 11 1 0.000975147 0.004091456 -0.000625317 12 1 -0.001456927 -0.000336526 0.000686676 13 1 -0.001639371 -0.003807118 0.000948822 14 1 -0.001078710 -0.000082278 0.001239768 15 1 -0.000862475 0.001329407 0.000442971 16 1 -0.000590746 0.003038817 -0.002915228 ------------------------------------------------------------------- Cartesian Forces: Max 0.028033405 RMS 0.007655433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013431555 RMS 0.005240791 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 --- 0.04241 0.01609 0.01697 0.01980 0.02626 Eigenvalues --- 0.03729 0.00613 0.04722 0.05679 0.05774 Eigenvalues --- 0.06052 0.06135 0.06760 0.07430 0.07470 Eigenvalues --- 0.07752 0.07765 0.07869 0.07877 0.08591 Eigenvalues --- 0.09068 0.09304 0.13597 0.15204 0.15235 Eigenvalues --- 0.15515 0.17907 0.32696 0.34435 0.34435 Eigenvalues --- 0.34435 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34495 0.34599 0.38522 0.40392 0.40620 Eigenvalues --- 0.42613 0.588641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00031 0.00000 0.00000 -0.00031 0.00000 R6 R7 R8 R9 R10 1 0.46379 0.00000 0.00000 -0.00031 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00031 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46379 0.00860 -0.03841 -0.03266 0.00000 A5 A6 A7 A8 A9 1 0.01157 -0.01157 -0.08911 -0.00860 0.03841 A10 A11 A12 A13 A14 1 -0.10328 0.03429 0.03266 -0.08911 0.03429 A15 A16 A17 A18 A19 1 -0.10328 0.03841 -0.00860 0.03266 0.00000 A20 A21 A22 A23 A24 1 -0.01157 0.01157 -0.03841 0.00860 -0.03266 A25 A26 A27 A28 A29 1 0.08911 0.10328 -0.03429 0.08911 -0.03429 A30 D1 D2 D3 D4 1 0.10328 0.23070 0.23268 0.04462 0.04660 D5 D6 D7 D8 D9 1 0.05012 0.23070 0.04462 0.05210 0.23268 D10 D11 D12 D13 D14 1 0.04660 0.00000 0.02729 0.04566 -0.04566 D15 D16 D17 D18 D19 1 -0.01837 0.00000 -0.02729 0.00000 0.01837 D20 D21 D22 D23 D24 1 -0.05012 -0.05210 -0.04462 -0.04660 -0.23070 D25 D26 D27 D28 D29 1 -0.23268 -0.04462 -0.23070 -0.04660 -0.23268 D30 D31 D32 D33 D34 1 0.05012 0.05210 0.00000 0.02729 0.04566 D35 D36 D37 D38 D39 1 -0.04566 -0.01837 0.00000 -0.02729 0.00000 D40 D41 D42 1 0.01837 -0.05012 -0.05210 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9313 Tangent TS vect // Eig F Eigenval 1 R1 0.05398 0.00031 0.00000 0.04241 2 R2 0.00409 0.00000 -0.02255 0.01609 3 R3 0.00300 0.00000 0.00000 0.01697 4 R4 -0.05398 -0.00031 0.00000 0.01980 5 R5 0.00000 0.00000 0.01421 0.02626 6 R6 0.57762 0.46379 0.00000 0.03729 7 R7 -0.00409 0.00000 0.00000 0.00613 8 R8 -0.00300 0.00000 0.00000 0.04722 9 R9 -0.05398 -0.00031 0.00000 0.05679 10 R10 -0.00300 0.00000 0.00000 0.05774 11 R11 -0.00409 0.00000 -0.01156 0.06052 12 R12 0.05398 0.00031 0.00000 0.06135 13 R13 0.00000 0.00000 0.00000 0.06760 14 R14 0.00300 0.00000 -0.00753 0.07430 15 R15 0.00409 0.00000 0.00000 0.07470 16 R16 -0.57762 -0.46379 0.00000 0.07752 17 A1 -0.02831 0.00860 0.00000 0.07765 18 A2 -0.01179 -0.03841 0.00000 0.07869 19 A3 -0.01933 -0.03266 -0.00001 0.07877 20 A4 0.00000 0.00000 0.00000 0.08591 21 A5 -0.00939 0.01157 0.00577 0.09068 22 A6 0.00939 -0.01157 0.00000 0.09304 23 A7 -0.10969 -0.08911 0.00000 0.13597 24 A8 0.02831 -0.00860 0.00000 0.15204 25 A9 0.01179 0.03841 0.00000 0.15235 26 A10 -0.03796 -0.10328 -0.01146 0.15515 27 A11 -0.00292 0.03429 0.00000 0.17907 28 A12 0.01933 0.03266 0.00494 0.32696 29 A13 -0.10969 -0.08911 0.00000 0.34435 30 A14 -0.00292 0.03429 0.00000 0.34435 31 A15 -0.03796 -0.10328 0.00000 0.34435 32 A16 0.01179 0.03841 -0.00053 0.34436 33 A17 0.02831 -0.00860 0.00000 0.34440 34 A18 0.01933 0.03266 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00939 -0.01157 -0.00451 0.34495 37 A21 -0.00939 0.01157 0.00000 0.34599 38 A22 -0.01179 -0.03841 0.00000 0.38522 39 A23 -0.02831 0.00860 0.00000 0.40392 40 A24 -0.01933 -0.03266 -0.00011 0.40620 41 A25 0.10969 0.08911 0.00000 0.42613 42 A26 0.03796 0.10328 0.03614 0.58864 43 A27 0.00292 -0.03429 0.000001000.00000 44 A28 0.10969 0.08911 0.000001000.00000 45 A29 0.00292 -0.03429 0.000001000.00000 46 A30 0.03796 0.10328 0.000001000.00000 47 D1 0.17066 0.23070 0.000001000.00000 48 D2 0.16905 0.23268 0.000001000.00000 49 D3 -0.00341 0.04462 0.000001000.00000 50 D4 -0.00502 0.04660 0.000001000.00000 51 D5 0.06169 0.05012 0.000001000.00000 52 D6 0.17066 0.23070 0.000001000.00000 53 D7 -0.00341 0.04462 0.000001000.00000 54 D8 0.06009 0.05210 0.000001000.00000 55 D9 0.16905 0.23268 0.000001000.00000 56 D10 -0.00502 0.04660 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00939 0.02729 0.000001000.00000 59 D13 0.00124 0.04566 0.000001000.00000 60 D14 -0.00124 -0.04566 0.000001000.00000 61 D15 -0.01063 -0.01837 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00939 -0.02729 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01063 0.01837 0.000001000.00000 66 D20 -0.06169 -0.05012 0.000001000.00000 67 D21 -0.06009 -0.05210 0.000001000.00000 68 D22 0.00341 -0.04462 0.000001000.00000 69 D23 0.00502 -0.04660 0.000001000.00000 70 D24 -0.17066 -0.23070 0.000001000.00000 71 D25 -0.16905 -0.23268 0.000001000.00000 72 D26 0.00341 -0.04462 0.000001000.00000 73 D27 -0.17066 -0.23070 0.000001000.00000 74 D28 0.00502 -0.04660 0.000001000.00000 75 D29 -0.16905 -0.23268 0.000001000.00000 76 D30 0.06169 0.05012 0.000001000.00000 77 D31 0.06009 0.05210 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00939 0.02729 0.000001000.00000 80 D34 0.00124 0.04566 0.000001000.00000 81 D35 -0.00124 -0.04566 0.000001000.00000 82 D36 -0.01063 -0.01837 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00939 -0.02729 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01063 0.01837 0.000001000.00000 87 D41 -0.06169 -0.05012 0.000001000.00000 88 D42 -0.06009 -0.05210 0.000001000.00000 RFO step: Lambda0=4.240964325D-02 Lambda=-2.27172570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04339211 RMS(Int)= 0.00102218 Iteration 2 RMS(Cart)= 0.00155279 RMS(Int)= 0.00020359 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00020358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00794 0.00000 -0.00163 -0.00163 2.60573 R2 2.03083 -0.00169 0.00000 -0.00180 -0.00180 2.02903 R3 2.03330 -0.00147 0.00000 -0.00152 -0.00152 2.03178 R4 2.60736 -0.00794 0.00000 -0.00163 -0.00163 2.60573 R5 2.03893 -0.00435 0.00000 -0.00052 -0.00052 2.03841 R6 4.42195 0.00463 0.00000 -0.10809 -0.10808 4.31387 R7 2.03083 -0.00169 0.00000 -0.00180 -0.00180 2.02903 R8 2.03330 -0.00147 0.00000 -0.00152 -0.00152 2.03178 R9 2.60736 -0.00794 0.00000 -0.00163 -0.00163 2.60573 R10 2.03330 -0.00147 0.00000 -0.00152 -0.00152 2.03178 R11 2.03083 -0.00169 0.00000 -0.00180 -0.00180 2.02903 R12 2.60736 -0.00794 0.00000 -0.00163 -0.00163 2.60573 R13 2.03893 -0.00435 0.00000 -0.00052 -0.00052 2.03841 R14 2.03330 -0.00147 0.00000 -0.00152 -0.00152 2.03178 R15 2.03083 -0.00169 0.00000 -0.00180 -0.00180 2.02903 R16 4.42195 0.00463 0.00000 -0.10808 -0.10808 4.31387 A1 2.11559 -0.00103 0.00000 -0.00214 -0.00240 2.11319 A2 2.08051 -0.00003 0.00000 -0.00011 0.00042 2.08093 A3 2.01982 0.00109 0.00000 0.00148 0.00122 2.02104 A4 2.11159 0.00647 0.00000 -0.00474 -0.00496 2.10664 A5 2.06551 -0.00391 0.00000 -0.00248 -0.00268 2.06284 A6 2.06551 -0.00391 0.00000 -0.00248 -0.00268 2.06284 A7 1.63342 0.00705 0.00000 0.04279 0.04269 1.67611 A8 2.11559 -0.00103 0.00000 -0.00214 -0.00240 2.11319 A9 2.08051 -0.00003 0.00000 -0.00011 0.00042 2.08093 A10 1.71987 0.00187 0.00000 -0.00060 -0.00067 1.71919 A11 1.70396 -0.00946 0.00000 -0.04226 -0.04227 1.66170 A12 2.01982 0.00109 0.00000 0.00148 0.00122 2.02104 A13 1.63342 0.00705 0.00000 0.04279 0.04269 1.67611 A14 1.70396 -0.00946 0.00000 -0.04226 -0.04227 1.66170 A15 1.71987 0.00187 0.00000 -0.00060 -0.00067 1.71919 A16 2.08051 -0.00003 0.00000 -0.00011 0.00042 2.08093 A17 2.11559 -0.00103 0.00000 -0.00214 -0.00240 2.11319 A18 2.01982 0.00109 0.00000 0.00148 0.00122 2.02104 A19 2.11159 0.00647 0.00000 -0.00474 -0.00496 2.10664 A20 2.06551 -0.00391 0.00000 -0.00248 -0.00268 2.06284 A21 2.06551 -0.00391 0.00000 -0.00248 -0.00268 2.06284 A22 2.08051 -0.00003 0.00000 -0.00011 0.00042 2.08093 A23 2.11559 -0.00103 0.00000 -0.00214 -0.00240 2.11319 A24 2.01982 0.00109 0.00000 0.00148 0.00122 2.02104 A25 1.63342 0.00705 0.00000 0.04279 0.04269 1.67611 A26 1.71987 0.00187 0.00000 -0.00061 -0.00067 1.71919 A27 1.70396 -0.00946 0.00000 -0.04226 -0.04227 1.66170 A28 1.63342 0.00705 0.00000 0.04279 0.04269 1.67611 A29 1.70396 -0.00946 0.00000 -0.04226 -0.04227 1.66170 A30 1.71987 0.00187 0.00000 -0.00061 -0.00067 1.71919 D1 -3.03900 -0.00694 0.00000 -0.04978 -0.04980 -3.08880 D2 0.40971 -0.00123 0.00000 -0.01363 -0.01365 0.39606 D3 -0.29960 -0.00657 0.00000 -0.05165 -0.05167 -0.35127 D4 -3.13408 -0.00087 0.00000 -0.01550 -0.01552 3.13358 D5 -1.45977 0.01343 0.00000 0.07576 0.07576 -1.38401 D6 3.03900 0.00694 0.00000 0.04978 0.04980 3.08880 D7 0.29960 0.00657 0.00000 0.05165 0.05167 0.35127 D8 1.37471 0.00772 0.00000 0.03961 0.03961 1.41432 D9 -0.40971 0.00123 0.00000 0.01363 0.01365 -0.39606 D10 3.13408 0.00087 0.00000 0.01550 0.01552 -3.13358 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09630 -0.00010 0.00000 0.00172 0.00120 2.09750 D13 -2.13471 -0.00080 0.00000 -0.00700 -0.00727 -2.14198 D14 2.13471 0.00080 0.00000 0.00700 0.00727 2.14198 D15 -2.05217 0.00070 0.00000 0.00873 0.00847 -2.04370 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09630 0.00010 0.00000 -0.00172 -0.00120 -2.09750 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05217 -0.00070 0.00000 -0.00873 -0.00847 2.04370 D20 1.45977 -0.01343 0.00000 -0.07576 -0.07576 1.38401 D21 -1.37471 -0.00772 0.00000 -0.03961 -0.03961 -1.41432 D22 -0.29960 -0.00657 0.00000 -0.05165 -0.05167 -0.35127 D23 -3.13408 -0.00087 0.00000 -0.01550 -0.01552 3.13358 D24 -3.03900 -0.00694 0.00000 -0.04978 -0.04980 -3.08880 D25 0.40971 -0.00123 0.00000 -0.01363 -0.01365 0.39606 D26 0.29960 0.00657 0.00000 0.05165 0.05167 0.35127 D27 3.03900 0.00694 0.00000 0.04978 0.04980 3.08880 D28 3.13408 0.00087 0.00000 0.01550 0.01552 -3.13358 D29 -0.40971 0.00123 0.00000 0.01363 0.01365 -0.39606 D30 1.45977 -0.01343 0.00000 -0.07576 -0.07576 1.38401 D31 -1.37471 -0.00772 0.00000 -0.03961 -0.03961 -1.41432 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09630 0.00010 0.00000 -0.00172 -0.00120 -2.09750 D34 2.13471 0.00080 0.00000 0.00700 0.00727 2.14198 D35 -2.13471 -0.00080 0.00000 -0.00700 -0.00727 -2.14198 D36 2.05217 -0.00070 0.00000 -0.00872 -0.00847 2.04370 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09630 -0.00010 0.00000 0.00172 0.00120 2.09750 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05217 0.00070 0.00000 0.00872 0.00847 -2.04370 D41 -1.45977 0.01343 0.00000 0.07576 0.07576 -1.38401 D42 1.37471 0.00772 0.00000 0.03961 0.03961 1.41432 Item Value Threshold Converged? Maximum Force 0.013432 0.000450 NO RMS Force 0.005241 0.000300 NO Maximum Displacement 0.146223 0.001800 NO RMS Displacement 0.043347 0.001200 NO Predicted change in Energy=-8.862472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059039 -0.514779 0.187606 2 6 0 0.033295 0.274889 1.314214 3 6 0 1.205823 0.335497 2.037298 4 6 0 0.903986 -1.635041 3.149529 5 6 0 -0.306873 -1.945895 2.567691 6 6 0 -0.360876 -2.485318 1.299837 7 1 0 -0.952899 -0.529613 -0.407084 8 1 0 -0.880739 0.579915 1.799036 9 1 0 -1.196111 -1.478983 2.961139 10 1 0 0.513658 -2.961331 0.894133 11 1 0 -1.296717 -2.774226 0.859843 12 1 0 0.841304 -0.822295 -0.313203 13 1 0 1.299866 0.984761 2.887285 14 1 0 2.127748 0.042489 1.568051 15 1 0 1.800102 -2.096546 2.775386 16 1 0 0.956047 -1.259853 4.154212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378893 0.000000 3 C 2.396707 1.378893 0.000000 4 C 3.309893 2.788246 2.282802 0.000000 5 C 2.788246 2.572702 2.788246 1.378893 0.000000 6 C 2.282802 2.788246 3.309893 2.396707 1.378893 7 H 1.073715 2.140717 3.373945 4.161669 3.357453 8 H 2.114297 1.078681 2.114297 3.148826 2.701827 9 H 3.148826 2.701827 3.148826 2.114297 1.078681 10 H 2.610130 3.298535 3.557386 2.645413 2.122540 11 H 2.662490 3.357453 4.161669 3.373945 2.140717 12 H 1.075171 2.122540 2.645413 3.557386 3.298535 13 H 3.373945 2.140717 1.073715 2.662490 3.357453 14 H 2.645413 2.122540 1.075171 2.610130 3.298535 15 H 3.557386 3.298535 2.610130 1.075171 2.122540 16 H 4.161669 3.357453 2.662490 1.073715 2.140717 6 7 8 9 10 6 C 0.000000 7 H 2.662490 0.000000 8 H 3.148826 2.470470 0.000000 9 H 2.114297 3.507903 2.385163 0.000000 10 H 1.075171 3.123653 3.911983 3.064829 0.000000 11 H 1.073715 2.600309 3.507903 2.470470 1.820341 12 H 2.610130 1.820341 3.064829 3.911983 2.478000 13 H 4.161669 4.268623 2.470470 3.507903 4.490257 14 H 3.557386 3.703896 3.064829 3.911983 3.475973 15 H 2.645413 4.490257 3.911983 3.064829 2.437602 16 H 3.373945 4.998274 3.507903 2.470470 3.703896 11 12 13 14 15 11 H 0.000000 12 H 3.123653 0.000000 13 H 4.998274 3.703896 0.000000 14 H 4.490257 2.437602 1.820341 0.000000 15 H 3.703896 3.475973 3.123653 2.478000 0.000000 16 H 4.268623 4.490257 2.600309 3.123653 1.820341 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 -1.198354 1.141401 -0.200114 2 6 0 0.000000 1.286351 0.466432 3 6 0 1.198354 1.141401 -0.200114 4 6 0 1.198354 -1.141401 -0.200114 5 6 0 0.000000 -1.286351 0.466432 6 6 0 -1.198354 -1.141401 -0.200114 7 1 0 -2.134311 1.300154 0.301527 8 1 0 0.000000 1.192582 1.541029 9 1 0 0.000000 -1.192582 1.541029 10 1 0 -1.218801 -1.239000 -1.270651 11 1 0 -2.134311 -1.300154 0.301527 12 1 0 -1.218801 1.239000 -1.270651 13 1 0 2.134311 1.300154 0.301527 14 1 0 1.218801 1.239000 -1.270651 15 1 0 1.218801 -1.239000 -1.270651 16 1 0 2.134311 -1.300154 0.301527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090676 3.6911925 2.3906358 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 228.2154087057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.588710925 A.U. after 10 cycles Convg = 0.6271D-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 -0.005972312 -0.004175464 0.008612994 2 6 0.014212346 0.010139617 -0.014379762 3 6 -0.008098075 -0.005604463 0.005504348 4 6 -0.005826390 0.009226206 -0.002866525 5 6 0.009548095 -0.020310896 0.002807417 6 6 -0.003700627 0.010655206 0.000242121 7 1 -0.000165664 -0.001463656 0.001870112 8 1 0.003338425 0.006766915 -0.005393544 9 1 0.000982085 -0.008616422 0.003289272 10 1 -0.001136119 -0.000284681 0.000262786 11 1 0.000415189 0.002328439 -0.000270260 12 1 -0.000997552 0.000619955 -0.000247817 13 1 -0.001048691 -0.002057252 0.000578802 14 1 -0.000472152 0.000973143 0.000520510 15 1 -0.000610719 0.000068508 0.001031113 16 1 -0.000467838 0.001734843 -0.001561569 ------------------------------------------------------------------- Cartesian Forces: Max 0.020310896 RMS 0.006008313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010134613 RMS 0.003847267 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 --- 0.04198 0.01634 0.01642 0.01995 0.02686 Eigenvalues --- 0.03841 0.00606 0.04930 0.05602 0.05798 Eigenvalues --- 0.06222 0.06298 0.06798 0.07214 0.07257 Eigenvalues --- 0.07820 0.07885 0.07893 0.07954 0.08824 Eigenvalues --- 0.08998 0.09251 0.14146 0.15040 0.15056 Eigenvalues --- 0.15474 0.18183 0.32622 0.34435 0.34435 Eigenvalues --- 0.34435 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34496 0.34599 0.38506 0.40382 0.40610 Eigenvalues --- 0.42553 0.585031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00044 0.00000 0.00000 -0.00044 0.00000 R6 R7 R8 R9 R10 1 0.44505 0.00000 0.00000 -0.00044 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00044 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44505 0.01916 -0.04384 -0.03630 0.00000 A5 A6 A7 A8 A9 1 0.01307 -0.01307 -0.08586 -0.01916 0.04384 A10 A11 A12 A13 A14 1 -0.10487 0.03925 0.03630 -0.08586 0.03925 A15 A16 A17 A18 A19 1 -0.10487 0.04384 -0.01916 0.03630 0.00000 A20 A21 A22 A23 A24 1 -0.01307 0.01307 -0.04384 0.01916 -0.03630 A25 A26 A27 A28 A29 1 0.08586 0.10487 -0.03925 0.08586 -0.03925 A30 D1 D2 D3 D4 1 0.10487 0.23376 0.23626 0.05225 0.05475 D5 D6 D7 D8 D9 1 0.04802 0.23376 0.05225 0.05052 0.23626 D10 D11 D12 D13 D14 1 0.05475 0.00000 0.03724 0.06417 -0.06417 D15 D16 D17 D18 D19 1 -0.02694 0.00000 -0.03724 0.00000 0.02694 D20 D21 D22 D23 D24 1 -0.04802 -0.05052 -0.05225 -0.05475 -0.23376 D25 D26 D27 D28 D29 1 -0.23626 -0.05225 -0.23376 -0.05475 -0.23626 D30 D31 D32 D33 D34 1 0.04802 0.05052 0.00000 0.03724 0.06417 D35 D36 D37 D38 D39 1 -0.06417 -0.02694 0.00000 -0.03724 0.00000 D40 D41 D42 1 0.02694 -0.04802 -0.05052 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9110 Tangent TS vect // Eig F Eigenval 1 R1 0.05390 0.00044 0.00000 0.04198 2 R2 0.00409 0.00000 0.00000 0.01634 3 R3 0.00300 0.00000 -0.01789 0.01642 4 R4 -0.05390 -0.00044 0.00000 0.01995 5 R5 0.00000 0.00000 0.01131 0.02686 6 R6 0.57843 0.44505 0.00000 0.03841 7 R7 -0.00409 0.00000 0.00000 0.00606 8 R8 -0.00300 0.00000 0.00000 0.04930 9 R9 -0.05390 -0.00044 0.00000 0.05602 10 R10 -0.00300 0.00000 0.00000 0.05798 11 R11 -0.00409 0.00000 0.00000 0.06222 12 R12 0.05390 0.00044 -0.00794 0.06298 13 R13 0.00000 0.00000 0.00000 0.06798 14 R14 0.00300 0.00000 0.00000 0.07214 15 R15 0.00409 0.00000 -0.00667 0.07257 16 R16 -0.57843 -0.44505 0.00000 0.07820 17 A1 -0.03070 0.01916 0.00000 0.07885 18 A2 -0.01060 -0.04384 0.00000 0.07893 19 A3 -0.01853 -0.03630 0.00146 0.07954 20 A4 0.00000 0.00000 0.00000 0.08824 21 A5 -0.00905 0.01307 0.00000 0.08998 22 A6 0.00905 -0.01307 0.00391 0.09251 23 A7 -0.10942 -0.08586 0.00000 0.14146 24 A8 0.03070 -0.01916 0.00000 0.15040 25 A9 0.01060 0.04384 0.00000 0.15056 26 A10 -0.03854 -0.10487 -0.00754 0.15474 27 A11 -0.00262 0.03925 0.00000 0.18183 28 A12 0.01853 0.03630 0.00405 0.32622 29 A13 -0.10942 -0.08586 0.00000 0.34435 30 A14 -0.00262 0.03925 0.00000 0.34435 31 A15 -0.03854 -0.10487 0.00000 0.34435 32 A16 0.01060 0.04384 -0.00048 0.34436 33 A17 0.03070 -0.01916 0.00000 0.34440 34 A18 0.01853 0.03630 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00905 -0.01307 -0.00260 0.34496 37 A21 -0.00905 0.01307 0.00000 0.34599 38 A22 -0.01060 -0.04384 0.00000 0.38506 39 A23 -0.03070 0.01916 0.00000 0.40382 40 A24 -0.01853 -0.03630 0.00198 0.40610 41 A25 0.10942 0.08586 0.00000 0.42553 42 A26 0.03854 0.10487 0.02540 0.58503 43 A27 0.00262 -0.03925 0.000001000.00000 44 A28 0.10942 0.08586 0.000001000.00000 45 A29 0.00262 -0.03925 0.000001000.00000 46 A30 0.03854 0.10487 0.000001000.00000 47 D1 0.17013 0.23376 0.000001000.00000 48 D2 0.16839 0.23626 0.000001000.00000 49 D3 -0.00371 0.05225 0.000001000.00000 50 D4 -0.00544 0.05475 0.000001000.00000 51 D5 0.06120 0.04802 0.000001000.00000 52 D6 0.17013 0.23376 0.000001000.00000 53 D7 -0.00371 0.05225 0.000001000.00000 54 D8 0.05947 0.05052 0.000001000.00000 55 D9 0.16839 0.23626 0.000001000.00000 56 D10 -0.00544 0.05475 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00792 0.03724 0.000001000.00000 59 D13 0.00365 0.06417 0.000001000.00000 60 D14 -0.00365 -0.06417 0.000001000.00000 61 D15 -0.01157 -0.02694 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00792 -0.03724 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01157 0.02694 0.000001000.00000 66 D20 -0.06120 -0.04802 0.000001000.00000 67 D21 -0.05947 -0.05052 0.000001000.00000 68 D22 0.00371 -0.05225 0.000001000.00000 69 D23 0.00544 -0.05475 0.000001000.00000 70 D24 -0.17013 -0.23376 0.000001000.00000 71 D25 -0.16839 -0.23626 0.000001000.00000 72 D26 0.00371 -0.05225 0.000001000.00000 73 D27 -0.17013 -0.23376 0.000001000.00000 74 D28 0.00544 -0.05475 0.000001000.00000 75 D29 -0.16839 -0.23626 0.000001000.00000 76 D30 0.06120 0.04802 0.000001000.00000 77 D31 0.05947 0.05052 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00792 0.03724 0.000001000.00000 80 D34 0.00365 0.06417 0.000001000.00000 81 D35 -0.00365 -0.06417 0.000001000.00000 82 D36 -0.01157 -0.02694 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00792 -0.03724 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01157 0.02694 0.000001000.00000 87 D41 -0.06120 -0.04802 0.000001000.00000 88 D42 -0.05947 -0.05052 0.000001000.00000 RFO step: Lambda0=4.198165336D-02 Lambda=-1.58606811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04035307 RMS(Int)= 0.00096302 Iteration 2 RMS(Cart)= 0.00147890 RMS(Int)= 0.00019102 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00019102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60573 -0.00469 0.00000 0.00100 0.00100 2.60673 R2 2.02903 -0.00088 0.00000 -0.00075 -0.00075 2.02827 R3 2.03178 -0.00090 0.00000 -0.00109 -0.00109 2.03069 R4 2.60573 -0.00469 0.00000 0.00100 0.00100 2.60673 R5 2.03841 -0.00334 0.00000 -0.00069 -0.00069 2.03772 R6 4.31387 0.00301 0.00000 -0.10681 -0.10682 4.20705 R7 2.02903 -0.00088 0.00000 -0.00075 -0.00075 2.02827 R8 2.03178 -0.00090 0.00000 -0.00109 -0.00109 2.03069 R9 2.60573 -0.00469 0.00000 0.00100 0.00100 2.60673 R10 2.03178 -0.00090 0.00000 -0.00109 -0.00109 2.03069 R11 2.02903 -0.00088 0.00000 -0.00075 -0.00075 2.02827 R12 2.60573 -0.00469 0.00000 0.00100 0.00100 2.60673 R13 2.03841 -0.00334 0.00000 -0.00069 -0.00069 2.03772 R14 2.03178 -0.00090 0.00000 -0.00109 -0.00109 2.03069 R15 2.02903 -0.00088 0.00000 -0.00075 -0.00075 2.02827 R16 4.31387 0.00301 0.00000 -0.10682 -0.10682 4.20705 A1 2.11319 -0.00085 0.00000 -0.00292 -0.00333 2.10986 A2 2.08093 0.00002 0.00000 -0.00148 -0.00110 2.07983 A3 2.02104 0.00054 0.00000 -0.00179 -0.00188 2.01916 A4 2.10664 0.00521 0.00000 -0.00270 -0.00292 2.10372 A5 2.06284 -0.00312 0.00000 -0.00293 -0.00302 2.05981 A6 2.06284 -0.00312 0.00000 -0.00293 -0.00302 2.05981 A7 1.67611 0.00497 0.00000 0.04118 0.04086 1.71697 A8 2.11319 -0.00085 0.00000 -0.00292 -0.00333 2.10986 A9 2.08093 0.00002 0.00000 -0.00148 -0.00110 2.07983 A10 1.71919 0.00198 0.00000 0.00570 0.00574 1.72493 A11 1.66170 -0.00650 0.00000 -0.03308 -0.03298 1.62872 A12 2.02104 0.00054 0.00000 -0.00179 -0.00188 2.01916 A13 1.67611 0.00497 0.00000 0.04118 0.04086 1.71697 A14 1.66170 -0.00650 0.00000 -0.03308 -0.03298 1.62872 A15 1.71919 0.00198 0.00000 0.00570 0.00574 1.72493 A16 2.08093 0.00002 0.00000 -0.00148 -0.00110 2.07983 A17 2.11319 -0.00085 0.00000 -0.00292 -0.00333 2.10986 A18 2.02104 0.00054 0.00000 -0.00179 -0.00188 2.01916 A19 2.10664 0.00521 0.00000 -0.00270 -0.00292 2.10372 A20 2.06284 -0.00312 0.00000 -0.00293 -0.00302 2.05981 A21 2.06284 -0.00312 0.00000 -0.00293 -0.00302 2.05981 A22 2.08093 0.00002 0.00000 -0.00148 -0.00110 2.07983 A23 2.11319 -0.00085 0.00000 -0.00292 -0.00333 2.10986 A24 2.02104 0.00054 0.00000 -0.00179 -0.00188 2.01916 A25 1.67611 0.00497 0.00000 0.04118 0.04086 1.71697 A26 1.71919 0.00198 0.00000 0.00570 0.00574 1.72493 A27 1.66170 -0.00650 0.00000 -0.03308 -0.03298 1.62872 A28 1.67611 0.00497 0.00000 0.04118 0.04086 1.71697 A29 1.66170 -0.00650 0.00000 -0.03308 -0.03298 1.62872 A30 1.71919 0.00198 0.00000 0.00570 0.00574 1.72493 D1 -3.08880 -0.00477 0.00000 -0.04118 -0.04127 -3.13007 D2 0.39606 -0.00076 0.00000 -0.01271 -0.01275 0.38331 D3 -0.35127 -0.00548 0.00000 -0.05916 -0.05917 -0.41044 D4 3.13358 -0.00147 0.00000 -0.03069 -0.03064 3.10294 D5 -1.38401 0.01013 0.00000 0.07385 0.07392 -1.31008 D6 3.08880 0.00477 0.00000 0.04118 0.04127 3.13007 D7 0.35127 0.00548 0.00000 0.05916 0.05917 0.41044 D8 1.41432 0.00612 0.00000 0.04538 0.04540 1.45972 D9 -0.39606 0.00076 0.00000 0.01271 0.01275 -0.38331 D10 -3.13358 0.00147 0.00000 0.03069 0.03064 -3.10294 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09750 -0.00029 0.00000 -0.00044 -0.00085 2.09665 D13 -2.14198 -0.00078 0.00000 -0.00836 -0.00874 -2.15072 D14 2.14198 0.00078 0.00000 0.00836 0.00874 2.15072 D15 -2.04370 0.00048 0.00000 0.00792 0.00789 -2.03582 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09750 0.00029 0.00000 0.00044 0.00085 -2.09665 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04370 -0.00048 0.00000 -0.00792 -0.00789 2.03582 D20 1.38401 -0.01013 0.00000 -0.07385 -0.07392 1.31008 D21 -1.41432 -0.00612 0.00000 -0.04538 -0.04540 -1.45972 D22 -0.35127 -0.00548 0.00000 -0.05916 -0.05917 -0.41044 D23 3.13358 -0.00147 0.00000 -0.03069 -0.03064 3.10294 D24 -3.08880 -0.00477 0.00000 -0.04118 -0.04127 -3.13007 D25 0.39606 -0.00076 0.00000 -0.01271 -0.01275 0.38331 D26 0.35127 0.00548 0.00000 0.05916 0.05917 0.41044 D27 3.08880 0.00477 0.00000 0.04118 0.04127 3.13007 D28 -3.13358 0.00147 0.00000 0.03069 0.03064 -3.10294 D29 -0.39606 0.00076 0.00000 0.01271 0.01275 -0.38331 D30 1.38401 -0.01013 0.00000 -0.07385 -0.07392 1.31008 D31 -1.41432 -0.00612 0.00000 -0.04538 -0.04540 -1.45972 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09750 0.00029 0.00000 0.00044 0.00085 -2.09665 D34 2.14198 0.00078 0.00000 0.00836 0.00874 2.15072 D35 -2.14198 -0.00078 0.00000 -0.00836 -0.00874 -2.15072 D36 2.04370 -0.00048 0.00000 -0.00792 -0.00789 2.03582 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09750 -0.00029 0.00000 -0.00044 -0.00085 2.09665 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04370 0.00048 0.00000 0.00792 0.00789 -2.03582 D41 -1.38401 0.01013 0.00000 0.07385 0.07392 -1.31008 D42 1.41432 0.00612 0.00000 0.04538 0.04540 1.45972 Item Value Threshold Converged? Maximum Force 0.010135 0.000450 NO RMS Force 0.003847 0.000300 NO Maximum Displacement 0.152101 0.001800 NO RMS Displacement 0.040259 0.001200 NO Predicted change in Energy=-6.461440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065486 -0.537704 0.203247 2 6 0 0.044521 0.295568 1.297031 3 6 0 1.198810 0.312192 2.052112 4 6 0 0.904447 -1.609554 3.136803 5 6 0 -0.302974 -1.973049 2.577506 6 6 0 -0.359849 -2.459450 1.287938 7 1 0 -0.956956 -0.547595 -0.394407 8 1 0 -0.863919 0.656288 1.752426 9 1 0 -1.203318 -1.559471 3.003067 10 1 0 0.516959 -2.908272 0.858383 11 1 0 -1.294894 -2.753821 0.850853 12 1 0 0.827772 -0.879132 -0.286924 13 1 0 1.294475 0.965882 2.898011 14 1 0 2.121631 -0.009363 1.605172 15 1 0 1.810818 -2.038503 2.750479 16 1 0 0.956537 -1.240344 4.143271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379423 0.000000 3 C 2.395636 1.379423 0.000000 4 C 3.270380 2.784551 2.226278 0.000000 5 C 2.784551 2.628116 2.784551 1.379423 0.000000 6 C 2.226278 2.784551 3.270380 2.395636 1.379423 7 H 1.073316 2.138888 3.372242 4.130620 3.360340 8 H 2.112597 1.078317 2.112597 3.190244 2.812264 9 H 3.190244 2.812264 3.190244 2.112597 1.078317 10 H 2.527457 3.268058 3.501614 2.651041 2.121867 11 H 2.615724 3.360340 4.130620 3.372242 2.138888 12 H 1.074594 2.121867 2.651041 3.501614 3.268058 13 H 3.372242 2.138888 1.073316 2.615724 3.360340 14 H 2.651041 2.121867 1.074594 2.527457 3.268058 15 H 3.501614 3.268058 2.527457 1.074594 2.121867 16 H 4.130620 3.360340 2.615724 1.073316 2.138888 6 7 8 9 10 6 C 0.000000 7 H 2.615724 0.000000 8 H 3.190244 2.463104 0.000000 9 H 2.112597 3.553508 2.566882 0.000000 10 H 1.074594 3.052000 3.925841 3.062398 0.000000 11 H 1.073316 2.555838 3.553508 2.463104 1.818440 12 H 2.527457 1.818440 3.062398 3.925841 2.350690 13 H 4.130620 4.266096 2.463104 3.553508 4.446761 14 H 3.501614 3.710216 3.062398 3.925841 3.396518 15 H 2.651041 4.446761 3.925841 3.062398 2.451652 16 H 3.372242 4.973116 3.553508 2.463104 3.710216 11 12 13 14 15 11 H 0.000000 12 H 3.052000 0.000000 13 H 4.973116 3.710216 0.000000 14 H 4.446761 2.451652 1.818440 0.000000 15 H 3.710216 3.396518 3.052000 2.350690 0.000000 16 H 4.266096 4.446761 2.555838 3.052000 1.818440 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 -1.197818 1.113139 -0.196139 2 6 0 0.000000 1.314058 0.457827 3 6 0 1.197818 1.113139 -0.196139 4 6 0 1.197818 -1.113139 -0.196139 5 6 0 0.000000 -1.314058 0.457827 6 6 0 -1.197818 -1.113139 -0.196139 7 1 0 -2.133048 1.277919 0.304061 8 1 0 0.000000 1.283441 1.535709 9 1 0 0.000000 -1.283441 1.535709 10 1 0 -1.225826 -1.175345 -1.268565 11 1 0 -2.133048 -1.277919 0.304061 12 1 0 -1.225826 1.175345 -1.268565 13 1 0 2.133048 1.277919 0.304061 14 1 0 1.225826 1.175345 -1.268565 15 1 0 1.225826 -1.175345 -1.268565 16 1 0 2.133048 -1.277919 0.304061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5223280 3.7470505 2.4104833 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 228.9073441946 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) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.595130312 A.U. after 10 cycles Convg = 0.5785D-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 -0.005279773 -0.003460150 0.006847715 2 6 0.011113953 0.005656155 -0.010200028 3 6 -0.006621173 -0.004361878 0.004886097 4 6 -0.004764432 0.007759835 -0.001955760 5 6 0.008120012 -0.013889757 0.000832269 6 6 -0.003423032 0.008661562 0.000005858 7 1 -0.000135783 -0.000489555 0.000931644 8 1 0.002908076 0.005321002 -0.004434596 9 1 0.001020397 -0.007002688 0.002521263 10 1 -0.000998272 -0.001363451 0.000609918 11 1 0.000100752 0.001054659 0.000060044 12 1 -0.000573547 0.001409361 -0.000955140 13 1 -0.000635742 -0.000825642 0.000200519 14 1 -0.000003752 0.001792394 -0.000121890 15 1 -0.000428477 -0.000980419 0.001443168 16 1 -0.000399208 0.000718571 -0.000671081 ------------------------------------------------------------------- Cartesian Forces: Max 0.013889757 RMS 0.004556018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007172019 RMS 0.002745895 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 --- 0.04146 0.01565 0.01691 0.02007 0.02713 Eigenvalues --- 0.03941 0.00600 0.05097 0.05524 0.05875 Eigenvalues --- 0.06284 0.06505 0.06765 0.06958 0.07148 Eigenvalues --- 0.07899 0.07964 0.08015 0.08058 0.08748 Eigenvalues --- 0.09091 0.09440 0.14698 0.14908 0.14909 Eigenvalues --- 0.15476 0.18474 0.32540 0.34435 0.34435 Eigenvalues --- 0.34435 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34497 0.34599 0.38492 0.40394 0.40572 Eigenvalues --- 0.42469 0.582271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00049 0.00000 0.00000 -0.00049 0.00000 R6 R7 R8 R9 R10 1 0.41972 0.00000 0.00000 -0.00049 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00049 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.41972 0.02965 -0.05042 -0.04006 0.00000 A5 A6 A7 A8 A9 1 0.01425 -0.01425 -0.08135 -0.02965 0.05042 A10 A11 A12 A13 A14 1 -0.10636 0.04602 0.04006 -0.08135 0.04602 A15 A16 A17 A18 A19 1 -0.10636 0.05042 -0.02965 0.04006 0.00000 A20 A21 A22 A23 A24 1 -0.01425 0.01425 -0.05042 0.02965 -0.04006 A25 A26 A27 A28 A29 1 0.08135 0.10636 -0.04602 0.08135 -0.04602 A30 D1 D2 D3 D4 1 0.10636 0.23676 0.23971 0.06271 0.06567 D5 D6 D7 D8 D9 1 0.04489 0.23676 0.06271 0.04785 0.23971 D10 D11 D12 D13 D14 1 0.06567 0.00000 0.04852 0.08361 -0.08361 D15 D16 D17 D18 D19 1 -0.03509 0.00000 -0.04852 0.00000 0.03509 D20 D21 D22 D23 D24 1 -0.04489 -0.04785 -0.06271 -0.06567 -0.23676 D25 D26 D27 D28 D29 1 -0.23971 -0.06271 -0.23676 -0.06567 -0.23971 D30 D31 D32 D33 D34 1 0.04489 0.04785 0.00000 0.04852 0.08361 D35 D36 D37 D38 D39 1 -0.08361 -0.03509 0.00000 -0.04852 0.00000 D40 D41 D42 1 0.03509 -0.04489 -0.04785 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8819 Tangent TS vect // Eig F Eigenval 1 R1 0.05374 0.00049 0.00000 0.04146 2 R2 0.00410 0.00000 0.00000 0.01565 3 R3 0.00300 0.00000 -0.01311 0.01691 4 R4 -0.05374 -0.00049 0.00000 0.02007 5 R5 0.00000 0.00000 0.00800 0.02713 6 R6 0.57941 0.41972 0.00000 0.03941 7 R7 -0.00410 0.00000 0.00000 0.00600 8 R8 -0.00300 0.00000 0.00000 0.05097 9 R9 -0.05374 -0.00049 0.00000 0.05524 10 R10 -0.00300 0.00000 0.00000 0.05875 11 R11 -0.00410 0.00000 0.00000 0.06284 12 R12 0.05374 0.00049 -0.00337 0.06505 13 R13 0.00000 0.00000 0.00000 0.06765 14 R14 0.00300 0.00000 0.00000 0.06958 15 R15 0.00410 0.00000 -0.00559 0.07148 16 R16 -0.57941 -0.41972 0.00000 0.07899 17 A1 -0.03389 0.02965 0.00000 0.07964 18 A2 -0.01037 -0.05042 0.00000 0.08015 19 A3 -0.01837 -0.04006 0.00195 0.08058 20 A4 0.00000 0.00000 0.00000 0.08748 21 A5 -0.00855 0.01425 0.00000 0.09091 22 A6 0.00855 -0.01425 0.00250 0.09440 23 A7 -0.10930 -0.08135 0.00000 0.14698 24 A8 0.03389 -0.02965 0.00000 0.14908 25 A9 0.01037 0.05042 0.00000 0.14909 26 A10 -0.03925 -0.10636 -0.00492 0.15476 27 A11 -0.00226 0.04602 0.00000 0.18474 28 A12 0.01837 0.04006 0.00324 0.32540 29 A13 -0.10930 -0.08135 0.00000 0.34435 30 A14 -0.00226 0.04602 0.00000 0.34435 31 A15 -0.03925 -0.10636 0.00000 0.34435 32 A16 0.01037 0.05042 -0.00032 0.34436 33 A17 0.03389 -0.02965 0.00000 0.34440 34 A18 0.01837 0.04006 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00855 -0.01425 -0.00138 0.34497 37 A21 -0.00855 0.01425 0.00000 0.34599 38 A22 -0.01037 -0.05042 0.00000 0.38492 39 A23 -0.03389 0.02965 0.00000 0.40394 40 A24 -0.01837 -0.04006 0.00253 0.40572 41 A25 0.10930 0.08135 0.00000 0.42469 42 A26 0.03925 0.10636 0.01822 0.58227 43 A27 0.00226 -0.04602 0.000001000.00000 44 A28 0.10930 0.08135 0.000001000.00000 45 A29 0.00226 -0.04602 0.000001000.00000 46 A30 0.03925 0.10636 0.000001000.00000 47 D1 0.16927 0.23676 0.000001000.00000 48 D2 0.16750 0.23971 0.000001000.00000 49 D3 -0.00403 0.06271 0.000001000.00000 50 D4 -0.00580 0.06567 0.000001000.00000 51 D5 0.06032 0.04489 0.000001000.00000 52 D6 0.16927 0.23676 0.000001000.00000 53 D7 -0.00403 0.06271 0.000001000.00000 54 D8 0.05854 0.04785 0.000001000.00000 55 D9 0.16750 0.23971 0.000001000.00000 56 D10 -0.00580 0.06567 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00653 0.04852 0.000001000.00000 59 D13 0.00618 0.08361 0.000001000.00000 60 D14 -0.00618 -0.08361 0.000001000.00000 61 D15 -0.01271 -0.03509 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00653 -0.04852 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01271 0.03509 0.000001000.00000 66 D20 -0.06032 -0.04489 0.000001000.00000 67 D21 -0.05854 -0.04785 0.000001000.00000 68 D22 0.00403 -0.06271 0.000001000.00000 69 D23 0.00580 -0.06567 0.000001000.00000 70 D24 -0.16927 -0.23676 0.000001000.00000 71 D25 -0.16750 -0.23971 0.000001000.00000 72 D26 0.00403 -0.06271 0.000001000.00000 73 D27 -0.16927 -0.23676 0.000001000.00000 74 D28 0.00580 -0.06567 0.000001000.00000 75 D29 -0.16750 -0.23971 0.000001000.00000 76 D30 0.06032 0.04489 0.000001000.00000 77 D31 0.05854 0.04785 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00653 0.04852 0.000001000.00000 80 D34 0.00618 0.08361 0.000001000.00000 81 D35 -0.00618 -0.08361 0.000001000.00000 82 D36 -0.01271 -0.03509 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00653 -0.04852 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01271 0.03509 0.000001000.00000 87 D41 -0.06032 -0.04489 0.000001000.00000 88 D42 -0.05854 -0.04785 0.000001000.00000 RFO step: Lambda0=4.145662282D-02 Lambda=-9.61892316D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.03541375 RMS(Int)= 0.00088397 Iteration 2 RMS(Cart)= 0.00134068 RMS(Int)= 0.00019287 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00019287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60673 -0.00297 0.00000 0.00178 0.00178 2.60851 R2 2.02827 -0.00040 0.00000 -0.00014 -0.00014 2.02814 R3 2.03069 -0.00049 0.00000 -0.00069 -0.00069 2.03000 R4 2.60673 -0.00297 0.00000 0.00178 0.00178 2.60851 R5 2.03772 -0.00254 0.00000 -0.00046 -0.00046 2.03727 R6 4.20705 0.00292 0.00000 -0.09695 -0.09695 4.11010 R7 2.02827 -0.00040 0.00000 -0.00014 -0.00014 2.02814 R8 2.03069 -0.00049 0.00000 -0.00069 -0.00069 2.03000 R9 2.60673 -0.00297 0.00000 0.00178 0.00178 2.60851 R10 2.03069 -0.00049 0.00000 -0.00069 -0.00069 2.03000 R11 2.02827 -0.00040 0.00000 -0.00014 -0.00014 2.02814 R12 2.60673 -0.00297 0.00000 0.00178 0.00178 2.60851 R13 2.03772 -0.00254 0.00000 -0.00046 -0.00046 2.03727 R14 2.03069 -0.00049 0.00000 -0.00069 -0.00069 2.03000 R15 2.02827 -0.00040 0.00000 -0.00014 -0.00014 2.02814 R16 4.20705 0.00292 0.00000 -0.09695 -0.09695 4.11010 A1 2.10986 -0.00075 0.00000 -0.00486 -0.00541 2.10445 A2 2.07983 -0.00006 0.00000 -0.00335 -0.00326 2.07657 A3 2.01916 0.00022 0.00000 -0.00468 -0.00475 2.01441 A4 2.10372 0.00403 0.00000 -0.00300 -0.00322 2.10051 A5 2.05981 -0.00236 0.00000 -0.00204 -0.00206 2.05775 A6 2.05981 -0.00236 0.00000 -0.00204 -0.00206 2.05775 A7 1.71697 0.00320 0.00000 0.03833 0.03794 1.75491 A8 2.10986 -0.00075 0.00000 -0.00486 -0.00541 2.10445 A9 2.07983 -0.00006 0.00000 -0.00335 -0.00326 2.07657 A10 1.72493 0.00191 0.00000 0.01042 0.01053 1.73546 A11 1.62872 -0.00386 0.00000 -0.01901 -0.01886 1.60986 A12 2.01916 0.00022 0.00000 -0.00468 -0.00475 2.01441 A13 1.71697 0.00320 0.00000 0.03833 0.03794 1.75491 A14 1.62872 -0.00386 0.00000 -0.01901 -0.01886 1.60986 A15 1.72493 0.00191 0.00000 0.01042 0.01053 1.73546 A16 2.07983 -0.00006 0.00000 -0.00335 -0.00326 2.07657 A17 2.10986 -0.00075 0.00000 -0.00486 -0.00541 2.10445 A18 2.01916 0.00022 0.00000 -0.00468 -0.00475 2.01441 A19 2.10372 0.00403 0.00000 -0.00300 -0.00322 2.10051 A20 2.05981 -0.00236 0.00000 -0.00204 -0.00206 2.05775 A21 2.05981 -0.00236 0.00000 -0.00204 -0.00206 2.05775 A22 2.07983 -0.00006 0.00000 -0.00335 -0.00326 2.07657 A23 2.10986 -0.00075 0.00000 -0.00486 -0.00541 2.10445 A24 2.01916 0.00022 0.00000 -0.00468 -0.00475 2.01441 A25 1.71697 0.00320 0.00000 0.03833 0.03794 1.75491 A26 1.72493 0.00191 0.00000 0.01042 0.01053 1.73546 A27 1.62872 -0.00386 0.00000 -0.01901 -0.01886 1.60986 A28 1.71697 0.00320 0.00000 0.03833 0.03794 1.75491 A29 1.62872 -0.00386 0.00000 -0.01901 -0.01886 1.60986 A30 1.72493 0.00191 0.00000 0.01042 0.01053 1.73546 D1 -3.13007 -0.00299 0.00000 -0.03362 -0.03379 3.11933 D2 0.38331 -0.00038 0.00000 -0.01207 -0.01216 0.37115 D3 -0.41044 -0.00452 0.00000 -0.06952 -0.06949 -0.47993 D4 3.10294 -0.00191 0.00000 -0.04797 -0.04787 3.05508 D5 -1.31008 0.00717 0.00000 0.07003 0.07012 -1.23996 D6 3.13007 0.00299 0.00000 0.03362 0.03379 -3.11933 D7 0.41044 0.00452 0.00000 0.06952 0.06949 0.47993 D8 1.45972 0.00456 0.00000 0.04848 0.04850 1.50821 D9 -0.38331 0.00038 0.00000 0.01207 0.01216 -0.37115 D10 -3.10294 0.00191 0.00000 0.04797 0.04787 -3.05508 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09665 -0.00036 0.00000 -0.00145 -0.00171 2.09493 D13 -2.15072 -0.00065 0.00000 -0.00860 -0.00900 -2.15972 D14 2.15072 0.00065 0.00000 0.00860 0.00900 2.15972 D15 -2.03582 0.00029 0.00000 0.00715 0.00728 -2.02853 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09665 0.00036 0.00000 0.00145 0.00171 -2.09493 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03582 -0.00029 0.00000 -0.00715 -0.00728 2.02853 D20 1.31008 -0.00717 0.00000 -0.07003 -0.07012 1.23996 D21 -1.45972 -0.00456 0.00000 -0.04848 -0.04850 -1.50821 D22 -0.41044 -0.00452 0.00000 -0.06952 -0.06949 -0.47993 D23 3.10294 -0.00191 0.00000 -0.04797 -0.04787 3.05508 D24 -3.13007 -0.00299 0.00000 -0.03362 -0.03379 3.11933 D25 0.38331 -0.00038 0.00000 -0.01207 -0.01216 0.37115 D26 0.41044 0.00452 0.00000 0.06952 0.06949 0.47993 D27 3.13007 0.00299 0.00000 0.03362 0.03379 -3.11933 D28 -3.10294 0.00191 0.00000 0.04797 0.04787 -3.05508 D29 -0.38331 0.00038 0.00000 0.01207 0.01216 -0.37115 D30 1.31008 -0.00717 0.00000 -0.07003 -0.07012 1.23996 D31 -1.45972 -0.00456 0.00000 -0.04848 -0.04850 -1.50821 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09665 0.00036 0.00000 0.00146 0.00171 -2.09493 D34 2.15072 0.00065 0.00000 0.00860 0.00900 2.15972 D35 -2.15072 -0.00065 0.00000 -0.00860 -0.00900 -2.15972 D36 2.03582 -0.00029 0.00000 -0.00715 -0.00728 2.02853 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09665 -0.00036 0.00000 -0.00146 -0.00171 2.09493 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03582 0.00029 0.00000 0.00715 0.00728 -2.02853 D41 -1.31008 0.00717 0.00000 0.07003 0.07012 -1.23996 D42 1.45972 0.00456 0.00000 0.04848 0.04850 1.50821 Item Value Threshold Converged? Maximum Force 0.007172 0.000450 NO RMS Force 0.002746 0.000300 NO Maximum Displacement 0.155794 0.001800 NO RMS Displacement 0.035311 0.001200 NO Predicted change in Energy=-4.253028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072103 -0.558302 0.217608 2 6 0 0.057726 0.313958 1.279548 3 6 0 1.191894 0.291393 2.066036 4 6 0 0.904315 -1.586066 3.125730 5 6 0 -0.296681 -1.999786 2.585494 6 6 0 -0.359682 -2.435761 1.277302 7 1 0 -0.961021 -0.557781 -0.383786 8 1 0 -0.841918 0.730143 1.703431 9 1 0 -1.205258 -1.641914 3.042291 10 1 0 0.515387 -2.870394 0.830850 11 1 0 -1.295124 -2.738965 0.847339 12 1 0 0.814062 -0.920504 -0.269726 13 1 0 1.287837 0.953966 2.904870 14 1 0 2.117040 -0.044604 1.635706 15 1 0 1.818366 -1.994494 2.736283 16 1 0 0.953735 -1.227218 4.135996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380366 0.000000 3 C 2.395069 1.380366 0.000000 4 C 3.235253 2.781221 2.174973 0.000000 5 C 2.781221 2.680393 2.781221 1.380366 0.000000 6 C 2.174973 2.781221 3.235253 2.395069 1.380366 7 H 1.073243 2.136459 3.370129 4.105308 3.367098 8 H 2.111961 1.078076 2.111961 3.230649 2.920245 9 H 3.230649 2.920245 3.230649 2.111961 1.078076 10 H 2.463123 3.248212 3.461248 2.658427 2.120421 11 H 2.578300 3.367098 4.105308 3.370129 2.136459 12 H 1.074231 2.120421 2.658427 3.461248 3.248212 13 H 3.370129 2.136459 1.073243 2.578300 3.367098 14 H 2.658427 2.120421 1.074231 2.463123 3.248212 15 H 3.461248 3.248212 2.463123 1.074231 2.120421 16 H 4.105308 3.367098 2.578300 1.073243 2.136459 6 7 8 9 10 6 C 0.000000 7 H 2.578300 0.000000 8 H 3.230649 2.455486 0.000000 9 H 2.111961 3.601806 2.747948 0.000000 10 H 1.074231 3.000550 3.945572 3.059453 0.000000 11 H 1.073243 2.526828 3.601806 2.455486 1.815350 12 H 2.463123 1.815350 3.059453 3.945572 2.258881 13 H 4.105308 4.261221 2.455486 3.601806 4.418593 14 H 3.461248 3.717010 3.059453 3.945572 3.346367 15 H 2.658427 4.418593 3.945572 3.059453 2.468932 16 H 3.370129 4.954076 3.601806 2.455486 3.717010 11 12 13 14 15 11 H 0.000000 12 H 3.000550 0.000000 13 H 4.954076 3.717010 0.000000 14 H 4.418593 2.468932 1.815350 0.000000 15 H 3.717010 3.346367 3.000550 2.258881 0.000000 16 H 4.261221 4.418593 2.526828 3.000550 1.815350 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 -1.197535 1.087486 -0.191339 2 6 0 0.000000 1.340197 0.446985 3 6 0 1.197535 1.087486 -0.191339 4 6 0 1.197535 -1.087486 -0.191339 5 6 0 0.000000 -1.340197 0.446985 6 6 0 -1.197535 -1.087486 -0.191339 7 1 0 -2.130611 1.263414 0.308930 8 1 0 0.000000 1.373974 1.524532 9 1 0 0.000000 -1.373974 1.524532 10 1 0 -1.234466 -1.129441 -1.264115 11 1 0 -2.130611 -1.263414 0.308930 12 1 0 -1.234466 1.129441 -1.264115 13 1 0 2.130611 1.263414 0.308930 14 1 0 1.234466 1.129441 -1.264115 15 1 0 1.234466 -1.129441 -1.264115 16 1 0 2.130611 -1.263414 0.308930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392055 3.7909405 2.4234701 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 229.4693213778 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) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.599365291 A.U. after 10 cycles Convg = 0.5320D-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 -0.004256644 -0.001720481 0.004196667 2 6 0.007662373 0.002057204 -0.006185372 3 6 -0.004659866 -0.001991539 0.003607008 4 6 -0.003577584 0.005074128 -0.000381065 5 6 0.006127913 -0.007960496 -0.000531083 6 6 -0.003174362 0.005345185 0.000208594 7 1 -0.000124723 0.000058223 0.000272917 8 1 0.002510533 0.003718602 -0.003426147 9 1 0.001132468 -0.005278084 0.001651851 10 1 -0.000781148 -0.001791712 0.000677537 11 1 -0.000098489 0.000229490 0.000176249 12 1 -0.000257544 0.001626636 -0.001251881 13 1 -0.000299367 -0.000059178 0.000017523 14 1 0.000296589 0.001999140 -0.000441536 15 1 -0.000227016 -0.001419208 0.001487882 16 1 -0.000273133 0.000112089 -0.000079145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007960496 RMS 0.003022141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004478806 RMS 0.001854406 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 --- 0.04086 0.01497 0.01666 0.02016 0.02763 Eigenvalues --- 0.04040 0.00595 0.05201 0.05449 0.06038 Eigenvalues --- 0.06347 0.06432 0.06724 0.06733 0.07187 Eigenvalues --- 0.07933 0.08056 0.08121 0.08190 0.08607 Eigenvalues --- 0.09382 0.09640 0.14790 0.14806 0.15231 Eigenvalues --- 0.15527 0.18750 0.32449 0.34435 0.34435 Eigenvalues --- 0.34435 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34499 0.34599 0.38495 0.40425 0.40534 Eigenvalues --- 0.42369 0.578971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00046 0.00000 0.00000 -0.00046 0.00000 R6 R7 R8 R9 R10 1 0.38848 0.00000 0.00000 -0.00046 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00046 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.38848 0.03962 -0.05776 -0.04311 0.00000 A5 A6 A7 A8 A9 1 0.01517 -0.01517 -0.07571 -0.03962 0.05776 A10 A11 A12 A13 A14 1 -0.10701 0.05478 0.04311 -0.07571 0.05478 A15 A16 A17 A18 A19 1 -0.10701 0.05776 -0.03962 0.04311 0.00000 A20 A21 A22 A23 A24 1 -0.01517 0.01517 -0.05776 0.03962 -0.04311 A25 A26 A27 A28 A29 1 0.07571 0.10701 -0.05478 0.07571 -0.05478 A30 D1 D2 D3 D4 1 0.10701 0.23860 0.24193 0.07657 0.07991 D5 D6 D7 D8 D9 1 0.04105 0.23860 0.07657 0.04438 0.24193 D10 D11 D12 D13 D14 1 0.07991 0.00000 0.06087 0.10269 -0.10269 D15 D16 D17 D18 D19 1 -0.04182 0.00000 -0.06087 0.00000 0.04182 D20 D21 D22 D23 D24 1 -0.04105 -0.04438 -0.07657 -0.07991 -0.23860 D25 D26 D27 D28 D29 1 -0.24193 -0.07657 -0.23860 -0.07991 -0.24193 D30 D31 D32 D33 D34 1 0.04105 0.04438 0.00000 0.06087 0.10269 D35 D36 D37 D38 D39 1 -0.10269 -0.04182 0.00000 -0.06087 0.00000 D40 D41 D42 1 0.04182 -0.04105 -0.04438 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8431 Tangent TS vect // Eig F Eigenval 1 R1 0.05352 0.00046 0.00000 0.04086 2 R2 0.00410 0.00000 0.00000 0.01497 3 R3 0.00300 0.00000 -0.00849 0.01666 4 R4 -0.05352 -0.00046 0.00000 0.02016 5 R5 0.00000 0.00000 0.00491 0.02763 6 R6 0.58043 0.38848 0.00000 0.04040 7 R7 -0.00410 0.00000 0.00000 0.00595 8 R8 -0.00300 0.00000 0.00000 0.05201 9 R9 -0.05352 -0.00046 0.00000 0.05449 10 R10 -0.00300 0.00000 0.00000 0.06038 11 R11 -0.00410 0.00000 0.00000 0.06347 12 R12 0.05352 0.00046 -0.00033 0.06432 13 R13 0.00000 0.00000 0.00000 0.06724 14 R14 0.00300 0.00000 0.00000 0.06733 15 R15 0.00410 0.00000 -0.00279 0.07187 16 R16 -0.58043 -0.38848 0.00000 0.07933 17 A1 -0.03773 0.03962 0.00000 0.08056 18 A2 -0.01142 -0.05776 0.00000 0.08121 19 A3 -0.01904 -0.04311 0.00133 0.08190 20 A4 0.00000 0.00000 0.00000 0.08607 21 A5 -0.00797 0.01517 0.00000 0.09382 22 A6 0.00797 -0.01517 0.00172 0.09640 23 A7 -0.10935 -0.07571 0.00000 0.14790 24 A8 0.03773 -0.03962 0.00000 0.14806 25 A9 0.01142 0.05776 0.00000 0.15231 26 A10 -0.04006 -0.10701 -0.00252 0.15527 27 A11 -0.00198 0.05478 0.00000 0.18750 28 A12 0.01904 0.04311 0.00289 0.32449 29 A13 -0.10935 -0.07571 0.00000 0.34435 30 A14 -0.00198 0.05478 0.00000 0.34435 31 A15 -0.04006 -0.10701 0.00000 0.34435 32 A16 0.01142 0.05776 -0.00022 0.34436 33 A17 0.03773 -0.03962 0.00000 0.34440 34 A18 0.01904 0.04311 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00797 -0.01517 -0.00051 0.34499 37 A21 -0.00797 0.01517 0.00000 0.34599 38 A22 -0.01142 -0.05776 0.00000 0.38495 39 A23 -0.03773 0.03962 0.00000 0.40425 40 A24 -0.01904 -0.04311 0.00358 0.40534 41 A25 0.10935 0.07571 0.00000 0.42369 42 A26 0.04006 0.10701 0.01289 0.57897 43 A27 0.00198 -0.05478 0.000001000.00000 44 A28 0.10935 0.07571 0.000001000.00000 45 A29 0.00198 -0.05478 0.000001000.00000 46 A30 0.04006 0.10701 0.000001000.00000 47 D1 0.16811 0.23860 0.000001000.00000 48 D2 0.16636 0.24193 0.000001000.00000 49 D3 -0.00423 0.07657 0.000001000.00000 50 D4 -0.00599 0.07991 0.000001000.00000 51 D5 0.05929 0.04105 0.000001000.00000 52 D6 0.16811 0.23860 0.000001000.00000 53 D7 -0.00423 0.07657 0.000001000.00000 54 D8 0.05754 0.04438 0.000001000.00000 55 D9 0.16636 0.24193 0.000001000.00000 56 D10 -0.00599 0.07991 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00543 0.06087 0.000001000.00000 59 D13 0.00859 0.10269 0.000001000.00000 60 D14 -0.00859 -0.10269 0.000001000.00000 61 D15 -0.01402 -0.04182 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00543 -0.06087 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01402 0.04182 0.000001000.00000 66 D20 -0.05929 -0.04105 0.000001000.00000 67 D21 -0.05754 -0.04438 0.000001000.00000 68 D22 0.00423 -0.07657 0.000001000.00000 69 D23 0.00599 -0.07991 0.000001000.00000 70 D24 -0.16811 -0.23860 0.000001000.00000 71 D25 -0.16636 -0.24193 0.000001000.00000 72 D26 0.00423 -0.07657 0.000001000.00000 73 D27 -0.16811 -0.23860 0.000001000.00000 74 D28 0.00599 -0.07991 0.000001000.00000 75 D29 -0.16636 -0.24193 0.000001000.00000 76 D30 0.05929 0.04105 0.000001000.00000 77 D31 0.05754 0.04438 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00543 0.06087 0.000001000.00000 80 D34 0.00859 0.10269 0.000001000.00000 81 D35 -0.00859 -0.10269 0.000001000.00000 82 D36 -0.01402 -0.04182 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00543 -0.06087 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01402 0.04182 0.000001000.00000 87 D41 -0.05929 -0.04105 0.000001000.00000 88 D42 -0.05754 -0.04438 0.000001000.00000 RFO step: Lambda0=4.085755229D-02 Lambda=-4.65945413D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.03036731 RMS(Int)= 0.00076462 Iteration 2 RMS(Cart)= 0.00110561 RMS(Int)= 0.00021588 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00021588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60851 -0.00141 0.00000 0.00368 0.00368 2.61220 R2 2.02814 -0.00005 0.00000 0.00062 0.00062 2.02875 R3 2.03000 -0.00019 0.00000 -0.00023 -0.00023 2.02977 R4 2.60851 -0.00141 0.00000 0.00368 0.00368 2.61220 R5 2.03727 -0.00201 0.00000 -0.00067 -0.00067 2.03660 R6 4.11010 0.00330 0.00000 -0.08267 -0.08268 4.02743 R7 2.02814 -0.00005 0.00000 0.00062 0.00062 2.02875 R8 2.03000 -0.00019 0.00000 -0.00023 -0.00023 2.02977 R9 2.60851 -0.00141 0.00000 0.00368 0.00368 2.61220 R10 2.03000 -0.00019 0.00000 -0.00023 -0.00023 2.02977 R11 2.02814 -0.00005 0.00000 0.00062 0.00062 2.02875 R12 2.60851 -0.00141 0.00000 0.00368 0.00368 2.61220 R13 2.03727 -0.00201 0.00000 -0.00067 -0.00067 2.03660 R14 2.03000 -0.00019 0.00000 -0.00023 -0.00023 2.02977 R15 2.02814 -0.00005 0.00000 0.00062 0.00062 2.02875 R16 4.11010 0.00330 0.00000 -0.08268 -0.08268 4.02743 A1 2.10445 -0.00057 0.00000 -0.00673 -0.00728 2.09717 A2 2.07657 -0.00013 0.00000 -0.00491 -0.00513 2.07143 A3 2.01441 0.00000 0.00000 -0.00759 -0.00781 2.00660 A4 2.10051 0.00363 0.00000 0.00099 0.00075 2.10126 A5 2.05775 -0.00198 0.00000 -0.00241 -0.00234 2.05542 A6 2.05775 -0.00198 0.00000 -0.00241 -0.00234 2.05542 A7 1.75491 0.00159 0.00000 0.03254 0.03206 1.78697 A8 2.10445 -0.00057 0.00000 -0.00674 -0.00728 2.09717 A9 2.07657 -0.00013 0.00000 -0.00490 -0.00513 2.07143 A10 1.73546 0.00164 0.00000 0.01291 0.01314 1.74860 A11 1.60986 -0.00177 0.00000 -0.00336 -0.00318 1.60669 A12 2.01441 0.00000 0.00000 -0.00759 -0.00781 2.00660 A13 1.75491 0.00159 0.00000 0.03254 0.03206 1.78697 A14 1.60986 -0.00177 0.00000 -0.00336 -0.00318 1.60669 A15 1.73546 0.00164 0.00000 0.01291 0.01314 1.74860 A16 2.07657 -0.00013 0.00000 -0.00490 -0.00513 2.07143 A17 2.10445 -0.00057 0.00000 -0.00674 -0.00728 2.09717 A18 2.01441 0.00000 0.00000 -0.00759 -0.00781 2.00660 A19 2.10051 0.00363 0.00000 0.00099 0.00075 2.10126 A20 2.05775 -0.00198 0.00000 -0.00241 -0.00234 2.05542 A21 2.05775 -0.00198 0.00000 -0.00241 -0.00234 2.05542 A22 2.07657 -0.00013 0.00000 -0.00491 -0.00513 2.07143 A23 2.10445 -0.00057 0.00000 -0.00673 -0.00728 2.09717 A24 2.01441 0.00000 0.00000 -0.00759 -0.00781 2.00660 A25 1.75491 0.00159 0.00000 0.03254 0.03206 1.78697 A26 1.73546 0.00164 0.00000 0.01291 0.01314 1.74860 A27 1.60986 -0.00177 0.00000 -0.00336 -0.00318 1.60669 A28 1.75491 0.00159 0.00000 0.03254 0.03206 1.78697 A29 1.60986 -0.00177 0.00000 -0.00336 -0.00318 1.60669 A30 1.73546 0.00164 0.00000 0.01291 0.01314 1.74860 D1 3.11933 -0.00161 0.00000 -0.02717 -0.02744 3.09189 D2 0.37115 -0.00021 0.00000 -0.01592 -0.01607 0.35508 D3 -0.47993 -0.00330 0.00000 -0.07635 -0.07628 -0.55622 D4 3.05508 -0.00190 0.00000 -0.06510 -0.06492 2.99016 D5 -1.23996 0.00448 0.00000 0.06250 0.06263 -1.17733 D6 -3.11933 0.00161 0.00000 0.02717 0.02744 -3.09189 D7 0.47993 0.00330 0.00000 0.07636 0.07628 0.55622 D8 1.50821 0.00308 0.00000 0.05124 0.05127 1.55948 D9 -0.37115 0.00021 0.00000 0.01592 0.01607 -0.35508 D10 -3.05508 0.00190 0.00000 0.06510 0.06492 -2.99016 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09493 -0.00031 0.00000 -0.00087 -0.00097 2.09396 D13 -2.15972 -0.00046 0.00000 -0.00768 -0.00797 -2.16769 D14 2.15972 0.00046 0.00000 0.00768 0.00797 2.16769 D15 -2.02853 0.00015 0.00000 0.00681 0.00700 -2.02154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09493 0.00031 0.00000 0.00087 0.00097 -2.09396 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02853 -0.00015 0.00000 -0.00681 -0.00700 2.02154 D20 1.23996 -0.00448 0.00000 -0.06250 -0.06263 1.17733 D21 -1.50821 -0.00308 0.00000 -0.05124 -0.05127 -1.55948 D22 -0.47993 -0.00330 0.00000 -0.07636 -0.07628 -0.55622 D23 3.05508 -0.00190 0.00000 -0.06510 -0.06492 2.99016 D24 3.11933 -0.00161 0.00000 -0.02717 -0.02744 3.09189 D25 0.37115 -0.00021 0.00000 -0.01592 -0.01607 0.35508 D26 0.47993 0.00330 0.00000 0.07635 0.07628 0.55622 D27 -3.11933 0.00161 0.00000 0.02717 0.02744 -3.09189 D28 -3.05508 0.00190 0.00000 0.06510 0.06492 -2.99016 D29 -0.37115 0.00021 0.00000 0.01592 0.01607 -0.35508 D30 1.23996 -0.00448 0.00000 -0.06249 -0.06263 1.17733 D31 -1.50821 -0.00308 0.00000 -0.05124 -0.05127 -1.55948 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09493 0.00031 0.00000 0.00087 0.00097 -2.09396 D34 2.15972 0.00046 0.00000 0.00769 0.00797 2.16769 D35 -2.15972 -0.00046 0.00000 -0.00769 -0.00797 -2.16769 D36 2.02853 -0.00015 0.00000 -0.00682 -0.00700 2.02154 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09493 -0.00031 0.00000 -0.00087 -0.00097 2.09396 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02853 0.00015 0.00000 0.00682 0.00700 -2.02154 D41 -1.23996 0.00448 0.00000 0.06249 0.06263 -1.17733 D42 1.50821 0.00308 0.00000 0.05124 0.05127 1.55948 Item Value Threshold Converged? Maximum Force 0.004479 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.151750 0.001800 NO RMS Displacement 0.030299 0.001200 NO Predicted change in Energy=-2.326837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079513 -0.576383 0.228461 2 6 0 0.072696 0.327704 1.262992 3 6 0 1.186541 0.274695 2.079898 4 6 0 0.904746 -1.564998 3.118276 5 6 0 -0.287505 -2.023867 2.590289 6 6 0 -0.361308 -2.416076 1.266839 7 1 0 -0.967287 -0.561042 -0.375008 8 1 0 -0.815033 0.797083 1.654275 9 1 0 -1.200926 -1.722217 3.076243 10 1 0 0.507092 -2.852083 0.809136 11 1 0 -1.299295 -2.728552 0.848400 12 1 0 0.799079 -0.945852 -0.266797 13 1 0 1.279131 0.949066 2.910081 14 1 0 2.117509 -0.059565 1.661232 15 1 0 1.825523 -1.965796 2.737165 16 1 0 0.947123 -1.218445 4.133489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382315 0.000000 3 C 2.398967 1.382315 0.000000 4 C 3.208918 2.777895 2.131222 0.000000 5 C 2.777895 2.724215 2.777895 1.382315 0.000000 6 C 2.131222 2.777895 3.208918 2.398967 1.382315 7 H 1.073570 2.134122 3.371052 4.088455 3.375640 8 H 2.111952 1.077721 2.111952 3.268082 3.018637 9 H 3.268082 3.018637 3.268082 2.111952 1.077721 10 H 2.420764 3.241254 3.442852 2.673358 2.118922 11 H 2.550299 3.375640 4.088455 3.371052 2.134122 12 H 1.074111 2.118922 2.673358 3.442852 3.241254 13 H 3.371052 2.134122 1.073570 2.550299 3.375640 14 H 2.673358 2.118922 1.074111 2.420764 3.241254 15 H 3.442852 3.241254 2.420764 1.074111 2.118922 16 H 4.088455 3.375640 2.550299 1.073570 2.134122 6 7 8 9 10 6 C 0.000000 7 H 2.550299 0.000000 8 H 3.268082 2.446563 0.000000 9 H 2.111952 3.648842 2.918523 0.000000 10 H 1.074111 2.970667 3.972239 3.055110 0.000000 11 H 1.073570 2.510987 3.648842 2.446563 1.811032 12 H 2.420764 1.811032 3.055110 3.972239 2.208304 13 H 4.088455 4.256598 2.446563 3.648842 4.411207 14 H 3.442852 3.730110 3.055110 3.972239 3.334316 15 H 2.673358 4.411207 3.972239 3.055110 2.498211 16 H 3.371052 4.942033 3.648842 2.446563 3.730110 11 12 13 14 15 11 H 0.000000 12 H 2.970667 0.000000 13 H 4.942033 3.730110 0.000000 14 H 4.411207 2.498211 1.811032 0.000000 15 H 3.730110 3.334316 2.970667 2.208304 0.000000 16 H 4.256598 4.411207 2.510987 2.970667 1.811032 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 1.199484 1.065611 0.185861 2 6 0 0.000000 1.362108 -0.433916 3 6 0 -1.199484 1.065611 0.185861 4 6 0 -1.199484 -1.065611 0.185861 5 6 0 0.000000 -1.362108 -0.433916 6 6 0 1.199484 -1.065611 0.185861 7 1 0 2.128299 1.255494 -0.317924 8 1 0 0.000000 1.459262 -1.507249 9 1 0 0.000000 -1.459262 -1.507249 10 1 0 1.249106 -1.104152 1.258132 11 1 0 2.128299 -1.255494 -0.317924 12 1 0 1.249106 1.104152 1.258132 13 1 0 -2.128299 1.255494 -0.317924 14 1 0 -1.249106 1.104152 1.258132 15 1 0 -1.249106 -1.104152 1.258132 16 1 0 -2.128299 -1.255494 -0.317924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468679 3.8247830 2.4273075 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 229.7833621403 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) = -231.601719462 A.U. after 12 cycles Convg = 0.2538D-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 -0.002495160 0.000952211 0.001665893 2 6 0.004382477 -0.000182849 -0.002912785 3 6 -0.002818850 0.000734617 0.001192539 4 6 -0.002734329 0.001286409 0.000881091 5 6 0.003895689 -0.003360837 -0.001119034 6 6 -0.002410639 0.001504003 0.001354445 7 1 -0.000108870 0.000335919 0.000027328 8 1 0.001812328 0.001914807 -0.002119520 9 1 0.001038779 -0.003135298 0.000730910 10 1 -0.000357593 -0.001270826 0.000325373 11 1 -0.000178223 -0.000116851 0.000282885 12 1 -0.000013075 0.000978357 -0.000944133 13 1 -0.000196274 0.000277164 -0.000100489 14 1 0.000396942 0.001253982 -0.000344538 15 1 0.000052424 -0.000995201 0.000924968 16 1 -0.000265627 -0.000175606 0.000155068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004382477 RMS 0.001619298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003628436 RMS 0.001179765 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 --- 0.00591 0.01437 0.01699 0.02018 0.02795 Eigenvalues --- 0.04028 0.04122 0.05264 0.05383 0.06196 Eigenvalues --- 0.06243 0.06411 0.06588 0.06736 0.07196 Eigenvalues --- 0.07907 0.08136 0.08205 0.08297 0.08589 Eigenvalues --- 0.09658 0.09824 0.14734 0.14762 0.15584 Eigenvalues --- 0.15690 0.19009 0.32348 0.34435 0.34435 Eigenvalues --- 0.34435 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34501 0.34599 0.38500 0.40458 0.40479 Eigenvalues --- 0.42273 0.574891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00323 0.00000 0.00000 -0.00323 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00323 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00323 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01159 0.00982 -0.00127 0.00000 A5 A6 A7 A8 A9 1 0.00492 -0.00492 -0.00968 0.01159 -0.00982 A10 A11 A12 A13 A14 1 -0.01027 0.01371 0.00127 0.00968 -0.01371 A15 A16 A17 A18 A19 1 0.01027 0.00982 -0.01159 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00492 -0.00492 -0.00982 0.01159 0.00127 A25 A26 A27 A28 A29 1 0.00968 0.01027 -0.01371 -0.00968 0.01371 A30 D1 D2 D3 D4 1 -0.01027 -0.08363 -0.08252 -0.09053 -0.08942 D5 D6 D7 D8 D9 1 -0.09795 -0.08363 -0.09053 -0.09685 -0.08252 D10 D11 D12 D13 D14 1 -0.08942 0.20221 0.21026 0.20729 0.20729 D15 D16 D17 D18 D19 1 0.21534 0.21237 0.21026 0.21831 0.21534 D20 D21 D22 D23 D24 1 -0.09795 -0.09685 -0.09053 -0.08942 -0.08363 D25 D26 D27 D28 D29 1 -0.08252 -0.09053 -0.08363 -0.08942 -0.08252 D30 D31 D32 D33 D34 1 -0.09795 -0.09685 0.20221 0.21026 0.20729 D35 D36 D37 D38 D39 1 0.20729 0.21534 0.21237 0.21026 0.21831 D40 D41 D42 1 0.21534 -0.09795 -0.09685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.00323 0.00000 0.00591 2 R2 0.00410 0.00000 0.00000 0.01437 3 R3 0.00301 0.00000 -0.00407 0.01699 4 R4 -0.05324 -0.00323 0.00000 0.02018 5 R5 0.00000 0.00000 0.00217 0.02795 6 R6 0.58159 0.00000 0.00000 0.04028 7 R7 -0.00410 0.00000 0.00000 0.04122 8 R8 -0.00301 0.00000 0.00000 0.05264 9 R9 -0.05324 0.00323 0.00000 0.05383 10 R10 -0.00301 0.00000 0.00000 0.06196 11 R11 -0.00410 0.00000 0.00053 0.06243 12 R12 0.05324 -0.00323 0.00000 0.06411 13 R13 0.00000 0.00000 0.00000 0.06588 14 R14 0.00301 0.00000 0.00000 0.06736 15 R15 0.00410 0.00000 -0.00060 0.07196 16 R16 -0.58159 0.00000 0.00000 0.07907 17 A1 -0.04175 -0.01159 0.00000 0.08136 18 A2 -0.01363 0.00982 0.00000 0.08205 19 A3 -0.02045 -0.00127 0.00041 0.08297 20 A4 0.00000 0.00000 0.00000 0.08589 21 A5 -0.00732 0.00492 0.00000 0.09658 22 A6 0.00732 -0.00492 0.00117 0.09824 23 A7 -0.10950 -0.00968 0.00000 0.14734 24 A8 0.04175 0.01159 0.00000 0.14762 25 A9 0.01363 -0.00982 -0.00133 0.15584 26 A10 -0.04114 -0.01027 0.00000 0.15690 27 A11 -0.00159 0.01371 0.00000 0.19009 28 A12 0.02045 0.00127 0.00229 0.32348 29 A13 -0.10950 0.00968 0.00000 0.34435 30 A14 -0.00159 -0.01371 0.00000 0.34435 31 A15 -0.04114 0.01027 0.00000 0.34435 32 A16 0.01363 0.00982 0.00009 0.34437 33 A17 0.04175 -0.01159 0.00000 0.34440 34 A18 0.02045 -0.00127 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00732 0.00492 0.00007 0.34501 37 A21 -0.00732 -0.00492 0.00000 0.34599 38 A22 -0.01363 -0.00982 0.00000 0.38500 39 A23 -0.04175 0.01159 0.00288 0.40458 40 A24 -0.02045 0.00127 0.00000 0.40479 41 A25 0.10950 0.00968 0.00000 0.42273 42 A26 0.04114 0.01027 0.00915 0.57489 43 A27 0.00159 -0.01371 0.000001000.00000 44 A28 0.10950 -0.00968 0.000001000.00000 45 A29 0.00159 0.01371 0.000001000.00000 46 A30 0.04114 -0.01027 0.000001000.00000 47 D1 0.16662 -0.08363 0.000001000.00000 48 D2 0.16497 -0.08252 0.000001000.00000 49 D3 -0.00435 -0.09053 0.000001000.00000 50 D4 -0.00600 -0.08942 0.000001000.00000 51 D5 0.05793 -0.09795 0.000001000.00000 52 D6 0.16662 -0.08363 0.000001000.00000 53 D7 -0.00435 -0.09053 0.000001000.00000 54 D8 0.05628 -0.09685 0.000001000.00000 55 D9 0.16497 -0.08252 0.000001000.00000 56 D10 -0.00600 -0.08942 0.000001000.00000 57 D11 0.00000 0.20221 0.000001000.00000 58 D12 -0.00470 0.21026 0.000001000.00000 59 D13 0.01068 0.20729 0.000001000.00000 60 D14 -0.01068 0.20729 0.000001000.00000 61 D15 -0.01538 0.21534 0.000001000.00000 62 D16 0.00000 0.21237 0.000001000.00000 63 D17 0.00470 0.21026 0.000001000.00000 64 D18 0.00000 0.21831 0.000001000.00000 65 D19 0.01538 0.21534 0.000001000.00000 66 D20 -0.05793 -0.09795 0.000001000.00000 67 D21 -0.05628 -0.09685 0.000001000.00000 68 D22 0.00435 -0.09053 0.000001000.00000 69 D23 0.00600 -0.08942 0.000001000.00000 70 D24 -0.16662 -0.08363 0.000001000.00000 71 D25 -0.16497 -0.08252 0.000001000.00000 72 D26 0.00435 -0.09053 0.000001000.00000 73 D27 -0.16662 -0.08363 0.000001000.00000 74 D28 0.00600 -0.08942 0.000001000.00000 75 D29 -0.16497 -0.08252 0.000001000.00000 76 D30 0.05793 -0.09795 0.000001000.00000 77 D31 0.05628 -0.09685 0.000001000.00000 78 D32 0.00000 0.20221 0.000001000.00000 79 D33 -0.00470 0.21026 0.000001000.00000 80 D34 0.01068 0.20729 0.000001000.00000 81 D35 -0.01068 0.20729 0.000001000.00000 82 D36 -0.01538 0.21534 0.000001000.00000 83 D37 0.00000 0.21237 0.000001000.00000 84 D38 0.00470 0.21026 0.000001000.00000 85 D39 0.00000 0.21831 0.000001000.00000 86 D40 0.01538 0.21534 0.000001000.00000 87 D41 -0.05793 -0.09795 0.000001000.00000 88 D42 -0.05628 -0.09685 0.000001000.00000 RFO step: Lambda0=5.911797693D-03 Lambda=-1.28620257D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02258965 RMS(Int)= 0.00043535 Iteration 2 RMS(Cart)= 0.00059415 RMS(Int)= 0.00014572 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61220 -0.00098 0.00000 0.00271 0.00256 2.61476 R2 2.02875 0.00008 0.00000 0.00089 0.00089 2.02965 R3 2.02977 0.00009 0.00000 0.00071 0.00178 2.03155 R4 2.61220 -0.00098 0.00000 0.00269 0.00256 2.61476 R5 2.03660 -0.00143 0.00000 -0.00061 -0.00061 2.03599 R6 4.02743 0.00363 0.00000 -0.04744 -0.04729 3.98014 R7 2.02875 0.00008 0.00000 0.00089 0.00089 2.02965 R8 2.02977 0.00009 0.00000 0.00071 0.00178 2.03155 R9 2.61220 -0.00098 0.00000 0.00271 0.00256 2.61476 R10 2.02977 0.00009 0.00000 0.00071 0.00178 2.03155 R11 2.02875 0.00008 0.00000 0.00089 0.00089 2.02965 R12 2.61220 -0.00098 0.00000 0.00269 0.00256 2.61476 R13 2.03660 -0.00143 0.00000 -0.00061 -0.00061 2.03599 R14 2.02977 0.00009 0.00000 0.00071 0.00178 2.03155 R15 2.02875 0.00008 0.00000 0.00089 0.00089 2.02965 R16 4.02743 0.00363 0.00000 -0.04744 -0.04729 3.98014 A1 2.09717 -0.00043 0.00000 -0.00818 -0.00851 2.08866 A2 2.07143 -0.00004 0.00000 -0.00333 -0.00421 2.06723 A3 2.00660 -0.00003 0.00000 -0.00730 -0.00657 2.00003 A4 2.10126 0.00279 0.00000 0.00286 0.00308 2.10434 A5 2.05542 -0.00144 0.00000 -0.00180 -0.00196 2.05346 A6 2.05542 -0.00144 0.00000 -0.00183 -0.00196 2.05346 A7 1.78697 0.00050 0.00000 0.02174 0.02144 1.80841 A8 2.09717 -0.00043 0.00000 -0.00811 -0.00851 2.08866 A9 2.07143 -0.00004 0.00000 -0.00339 -0.00421 2.06723 A10 1.74860 0.00120 0.00000 0.01055 0.01062 1.75922 A11 1.60669 -0.00069 0.00000 0.00561 0.00533 1.61201 A12 2.00660 -0.00003 0.00000 -0.00730 -0.00657 2.00003 A13 1.78697 0.00050 0.00000 0.02180 0.02144 1.80841 A14 1.60669 -0.00069 0.00000 0.00552 0.00533 1.61201 A15 1.74860 0.00120 0.00000 0.01061 0.01062 1.75922 A16 2.07143 -0.00004 0.00000 -0.00333 -0.00421 2.06723 A17 2.09717 -0.00043 0.00000 -0.00818 -0.00851 2.08866 A18 2.00660 -0.00003 0.00000 -0.00730 -0.00657 2.00003 A19 2.10126 0.00279 0.00000 0.00286 0.00308 2.10434 A20 2.05542 -0.00144 0.00000 -0.00180 -0.00196 2.05346 A21 2.05542 -0.00144 0.00000 -0.00183 -0.00196 2.05346 A22 2.07143 -0.00004 0.00000 -0.00339 -0.00421 2.06723 A23 2.09717 -0.00043 0.00000 -0.00811 -0.00851 2.08866 A24 2.00660 -0.00003 0.00000 -0.00730 -0.00657 2.00003 A25 1.78697 0.00050 0.00000 0.02180 0.02144 1.80841 A26 1.74860 0.00120 0.00000 0.01061 0.01062 1.75922 A27 1.60669 -0.00069 0.00000 0.00552 0.00533 1.61201 A28 1.78697 0.00050 0.00000 0.02174 0.02144 1.80841 A29 1.60669 -0.00069 0.00000 0.00561 0.00533 1.61201 A30 1.74860 0.00120 0.00000 0.01055 0.01062 1.75922 D1 3.09189 -0.00068 0.00000 -0.02012 -0.02049 3.07140 D2 0.35508 -0.00010 0.00000 -0.01759 -0.01776 0.33732 D3 -0.55622 -0.00180 0.00000 -0.06316 -0.06240 -0.61862 D4 2.99016 -0.00122 0.00000 -0.06064 -0.05967 2.93049 D5 -1.17733 0.00233 0.00000 0.04420 0.04476 -1.13256 D6 -3.09189 0.00068 0.00000 0.01960 0.02049 -3.07140 D7 0.55622 0.00180 0.00000 0.06260 0.06240 0.61862 D8 1.55948 0.00175 0.00000 0.04168 0.04204 1.60152 D9 -0.35508 0.00010 0.00000 0.01708 0.01776 -0.33732 D10 -2.99016 0.00122 0.00000 0.06008 0.05967 -2.93049 D11 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 D12 2.09396 -0.00015 0.00000 0.00235 0.00097 2.09493 D13 -2.16769 -0.00018 0.00000 -0.00258 -0.00317 -2.17086 D14 2.16769 0.00018 0.00000 0.00386 0.00317 2.17086 D15 -2.02154 0.00003 0.00000 0.00559 0.00414 -2.01739 D16 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 D17 -2.09396 0.00015 0.00000 -0.00105 -0.00097 -2.09493 D18 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 D19 2.02154 -0.00003 0.00000 -0.00426 -0.00414 2.01739 D20 1.17733 -0.00233 0.00000 -0.04481 -0.04476 1.13256 D21 -1.55948 -0.00175 0.00000 -0.04228 -0.04204 -1.60152 D22 -0.55622 -0.00180 0.00000 -0.06316 -0.06240 -0.61862 D23 2.99016 -0.00122 0.00000 -0.06064 -0.05967 2.93049 D24 3.09189 -0.00068 0.00000 -0.02012 -0.02049 3.07140 D25 0.35508 -0.00010 0.00000 -0.01759 -0.01776 0.33732 D26 0.55622 0.00180 0.00000 0.06260 0.06240 0.61862 D27 -3.09189 0.00068 0.00000 0.01960 0.02049 -3.07140 D28 -2.99016 0.00122 0.00000 0.06008 0.05967 -2.93049 D29 -0.35508 0.00010 0.00000 0.01708 0.01776 -0.33732 D30 1.17733 -0.00233 0.00000 -0.04481 -0.04476 1.13256 D31 -1.55948 -0.00175 0.00000 -0.04228 -0.04204 -1.60152 D32 0.00000 0.00000 0.00000 0.00062 0.00000 0.00000 D33 -2.09396 0.00015 0.00000 -0.00105 -0.00097 -2.09493 D34 2.16769 0.00018 0.00000 0.00386 0.00317 2.17086 D35 -2.16769 -0.00018 0.00000 -0.00258 -0.00317 -2.17086 D36 2.02154 -0.00003 0.00000 -0.00426 -0.00414 2.01739 D37 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 D38 2.09396 -0.00015 0.00000 0.00235 0.00097 2.09493 D39 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 D40 -2.02154 0.00003 0.00000 0.00559 0.00414 -2.01739 D41 -1.17733 0.00233 0.00000 0.04420 0.04476 -1.13256 D42 1.55948 0.00175 0.00000 0.04168 0.04204 1.60152 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.120015 0.001800 NO RMS Displacement 0.022600 0.001200 NO Predicted change in Energy=-6.772386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085046 -0.586821 0.234146 2 6 0 0.085772 0.337453 1.249569 3 6 0 1.183368 0.265844 2.089034 4 6 0 0.904882 -1.552249 3.115220 5 6 0 -0.278841 -2.042923 2.593124 6 6 0 -0.363532 -2.404914 1.260332 7 1 0 -0.974145 -0.557264 -0.367683 8 1 0 -0.790522 0.847048 1.614546 9 1 0 -1.193797 -1.785726 3.100562 10 1 0 0.497076 -2.850636 0.795120 11 1 0 -1.305832 -2.722678 0.854541 12 1 0 0.787277 -0.956065 -0.274232 13 1 0 1.268712 0.950450 2.912198 14 1 0 2.122162 -0.058716 1.677860 15 1 0 1.831962 -1.953287 2.747212 16 1 0 0.937026 -1.214964 4.134423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383671 0.000000 3 C 2.403440 1.383671 0.000000 4 C 3.195716 2.778951 2.106199 0.000000 5 C 2.778951 2.757584 2.778951 1.383671 0.000000 6 C 2.106199 2.778951 3.195716 2.403440 1.383671 7 H 1.074043 2.130598 3.371621 4.080607 3.384821 8 H 2.111678 1.077399 2.111678 3.298946 3.093762 9 H 3.298946 3.093762 3.298946 2.111678 1.077399 10 H 2.403833 3.246476 3.443494 2.689791 2.118317 11 H 2.537143 3.384821 4.080607 3.371621 2.130598 12 H 1.075052 2.118317 2.689791 3.443494 3.246476 13 H 3.371621 2.130598 1.074043 2.537143 3.384821 14 H 2.689791 2.118317 1.075052 2.403833 3.246476 15 H 3.443494 3.246476 2.403833 1.075052 2.118317 16 H 4.080607 3.384821 2.537143 1.074043 2.130598 6 7 8 9 10 6 C 0.000000 7 H 2.537143 0.000000 8 H 3.298946 2.436194 0.000000 9 H 2.111678 3.685932 3.049980 0.000000 10 H 1.075052 2.962458 4.000279 3.050926 0.000000 11 H 1.074043 2.508559 3.685932 2.436194 1.808420 12 H 2.403833 1.808420 3.050926 4.000279 2.194796 13 H 4.080607 4.249851 2.436194 3.685932 4.418789 14 H 3.443494 3.744318 3.050926 4.000279 3.348873 15 H 2.689791 4.418789 4.000279 3.050926 2.529391 16 H 3.371621 4.934988 3.685932 2.436194 3.744318 11 12 13 14 15 11 H 0.000000 12 H 2.962458 0.000000 13 H 4.934988 3.744318 0.000000 14 H 4.418789 2.529391 1.808420 0.000000 15 H 3.744318 3.348873 2.962458 2.194796 0.000000 16 H 4.249851 4.418789 2.508559 2.962458 1.808420 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 1.201720 1.053100 0.181280 2 6 0 0.000000 1.378792 -0.422326 3 6 0 -1.201720 1.053100 0.181280 4 6 0 -1.201720 -1.053100 0.181280 5 6 0 0.000000 -1.378792 -0.422326 6 6 0 1.201720 -1.053100 0.181280 7 1 0 2.124926 1.254279 -0.329393 8 1 0 0.000000 1.524990 -1.489759 9 1 0 0.000000 -1.524990 -1.489759 10 1 0 1.264695 -1.097398 1.253571 11 1 0 2.124926 -1.254279 -0.329393 12 1 0 1.264695 1.097398 1.253571 13 1 0 -2.124926 1.254279 -0.329393 14 1 0 -1.264695 1.097398 1.253571 15 1 0 -1.264695 -1.097398 1.253571 16 1 0 -2.124926 -1.254279 -0.329393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5502420 3.8332539 2.4214207 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 229.7845433712 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) (A1) (A2) (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) = -231.602460306 A.U. after 10 cycles Convg = 0.2269D-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 -0.000684317 0.002648999 -0.000845253 2 6 0.001666609 -0.001521133 -0.000440423 3 6 -0.000606524 0.002701293 -0.000731491 4 6 -0.001296191 -0.001801190 0.001809845 5 6 0.001898821 -0.000005143 -0.001296093 6 6 -0.001373984 -0.001853485 0.001696083 7 1 0.000006716 0.000257240 -0.000119070 8 1 0.001040739 0.000454345 -0.000920537 9 1 0.000782031 -0.001234630 0.000032771 10 1 -0.000434463 0.000066223 -0.000002891 11 1 -0.000067581 -0.000227804 0.000154704 12 1 -0.000434761 0.000064277 -0.000001792 13 1 0.000003643 0.000255174 -0.000123563 14 1 -0.000215191 0.000211878 0.000319300 15 1 -0.000214893 0.000213824 0.000318201 16 1 -0.000070654 -0.000229870 0.000150210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701293 RMS 0.001007665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002937913 RMS 0.000717125 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 10 11 12 Eigenvalues --- 0.00588 0.01395 0.01684 0.02015 0.02914 Eigenvalues --- 0.03989 0.04175 0.05303 0.05338 0.06077 Eigenvalues --- 0.06203 0.06453 0.06645 0.06761 0.07176 Eigenvalues --- 0.07887 0.08193 0.08261 0.08363 0.08624 Eigenvalues --- 0.09853 0.09949 0.14729 0.14763 0.15640 Eigenvalues --- 0.15999 0.19197 0.32246 0.34435 0.34435 Eigenvalues --- 0.34435 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34501 0.34599 0.38521 0.40364 0.40540 Eigenvalues --- 0.42205 0.569661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00311 0.00000 0.00000 -0.00311 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00311 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00311 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01109 0.00933 -0.00125 0.00000 A5 A6 A7 A8 A9 1 0.00494 -0.00494 -0.00914 0.01109 -0.00933 A10 A11 A12 A13 A14 1 -0.01000 0.01346 0.00125 0.00914 -0.01346 A15 A16 A17 A18 A19 1 0.01000 0.00933 -0.01109 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00494 -0.00494 -0.00933 0.01109 0.00125 A25 A26 A27 A28 A29 1 0.00914 0.01000 -0.01346 -0.00914 0.01346 A30 D1 D2 D3 D4 1 -0.01000 -0.08414 -0.08302 -0.09039 -0.08927 D5 D6 D7 D8 D9 1 -0.09773 -0.08414 -0.09039 -0.09661 -0.08302 D10 D11 D12 D13 D14 1 -0.08927 0.20315 0.21054 0.20751 0.20751 D15 D16 D17 D18 D19 1 0.21490 0.21187 0.21054 0.21792 0.21490 D20 D21 D22 D23 D24 1 -0.09773 -0.09661 -0.09039 -0.08927 -0.08414 D25 D26 D27 D28 D29 1 -0.08302 -0.09039 -0.08414 -0.08927 -0.08302 D30 D31 D32 D33 D34 1 -0.09773 -0.09661 0.20315 0.21054 0.20751 D35 D36 D37 D38 D39 1 0.20751 0.21490 0.21187 0.21054 0.21792 D40 D41 D42 1 0.21490 -0.09773 -0.09661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05298 0.00311 0.00000 0.00588 2 R2 0.00410 0.00000 0.00000 0.01395 3 R3 0.00301 0.00000 -0.00075 0.01684 4 R4 -0.05298 -0.00311 0.00000 0.02015 5 R5 0.00000 0.00000 -0.00002 0.02914 6 R6 0.58260 0.00000 0.00000 0.03989 7 R7 -0.00410 0.00000 0.00000 0.04175 8 R8 -0.00301 0.00000 0.00000 0.05303 9 R9 -0.05298 0.00311 0.00000 0.05338 10 R10 -0.00301 0.00000 0.00023 0.06077 11 R11 -0.00410 0.00000 0.00000 0.06203 12 R12 0.05298 -0.00311 0.00000 0.06453 13 R13 0.00000 0.00000 0.00000 0.06645 14 R14 0.00301 0.00000 0.00000 0.06761 15 R15 0.00410 0.00000 -0.00007 0.07176 16 R16 -0.58260 0.00000 0.00000 0.07887 17 A1 -0.04476 -0.01109 0.00000 0.08193 18 A2 -0.01587 0.00933 0.00000 0.08261 19 A3 -0.02189 -0.00125 0.00052 0.08363 20 A4 0.00000 0.00000 0.00000 0.08624 21 A5 -0.00678 0.00494 0.00000 0.09853 22 A6 0.00678 -0.00494 0.00025 0.09949 23 A7 -0.10972 -0.00914 0.00000 0.14729 24 A8 0.04476 0.01109 0.00000 0.14763 25 A9 0.01587 -0.00933 -0.00021 0.15640 26 A10 -0.04230 -0.01000 0.00000 0.15999 27 A11 -0.00111 0.01346 0.00000 0.19197 28 A12 0.02189 0.00125 0.00185 0.32246 29 A13 -0.10972 0.00914 0.00000 0.34435 30 A14 -0.00111 -0.01346 0.00000 0.34435 31 A15 -0.04230 0.01000 0.00000 0.34435 32 A16 0.01587 0.00933 -0.00069 0.34437 33 A17 0.04476 -0.01109 0.00000 0.34440 34 A18 0.02189 -0.00125 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00678 0.00494 -0.00039 0.34501 37 A21 -0.00678 -0.00494 0.00000 0.34599 38 A22 -0.01587 -0.00933 0.00000 0.38521 39 A23 -0.04476 0.01109 0.00246 0.40364 40 A24 -0.02189 0.00125 0.00000 0.40540 41 A25 0.10972 0.00914 0.00000 0.42205 42 A26 0.04230 0.01000 0.00584 0.56966 43 A27 0.00111 -0.01346 0.000001000.00000 44 A28 0.10972 -0.00914 0.000001000.00000 45 A29 0.00111 0.01346 0.000001000.00000 46 A30 0.04230 -0.01000 0.000001000.00000 47 D1 0.16523 -0.08414 0.000001000.00000 48 D2 0.16370 -0.08302 0.000001000.00000 49 D3 -0.00440 -0.09039 0.000001000.00000 50 D4 -0.00593 -0.08927 0.000001000.00000 51 D5 0.05670 -0.09773 0.000001000.00000 52 D6 0.16523 -0.08414 0.000001000.00000 53 D7 -0.00440 -0.09039 0.000001000.00000 54 D8 0.05517 -0.09661 0.000001000.00000 55 D9 0.16370 -0.08302 0.000001000.00000 56 D10 -0.00593 -0.08927 0.000001000.00000 57 D11 0.00000 0.20315 0.000001000.00000 58 D12 -0.00432 0.21054 0.000001000.00000 59 D13 0.01211 0.20751 0.000001000.00000 60 D14 -0.01211 0.20751 0.000001000.00000 61 D15 -0.01643 0.21490 0.000001000.00000 62 D16 0.00000 0.21187 0.000001000.00000 63 D17 0.00432 0.21054 0.000001000.00000 64 D18 0.00000 0.21792 0.000001000.00000 65 D19 0.01643 0.21490 0.000001000.00000 66 D20 -0.05670 -0.09773 0.000001000.00000 67 D21 -0.05517 -0.09661 0.000001000.00000 68 D22 0.00440 -0.09039 0.000001000.00000 69 D23 0.00593 -0.08927 0.000001000.00000 70 D24 -0.16523 -0.08414 0.000001000.00000 71 D25 -0.16370 -0.08302 0.000001000.00000 72 D26 0.00440 -0.09039 0.000001000.00000 73 D27 -0.16523 -0.08414 0.000001000.00000 74 D28 0.00593 -0.08927 0.000001000.00000 75 D29 -0.16370 -0.08302 0.000001000.00000 76 D30 0.05670 -0.09773 0.000001000.00000 77 D31 0.05517 -0.09661 0.000001000.00000 78 D32 0.00000 0.20315 0.000001000.00000 79 D33 -0.00432 0.21054 0.000001000.00000 80 D34 0.01211 0.20751 0.000001000.00000 81 D35 -0.01211 0.20751 0.000001000.00000 82 D36 -0.01643 0.21490 0.000001000.00000 83 D37 0.00000 0.21187 0.000001000.00000 84 D38 0.00432 0.21054 0.000001000.00000 85 D39 0.00000 0.21792 0.000001000.00000 86 D40 0.01643 0.21490 0.000001000.00000 87 D41 -0.05670 -0.09773 0.000001000.00000 88 D42 -0.05517 -0.09661 0.000001000.00000 RFO step: Lambda0=5.881617159D-03 Lambda=-1.25957910D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00588160 RMS(Int)= 0.00002331 Iteration 2 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61476 -0.00045 0.00000 0.00071 0.00078 2.61554 R2 2.02965 0.00007 0.00000 0.00028 0.00028 2.02993 R3 2.03155 -0.00037 0.00000 -0.00102 -0.00156 2.02999 R4 2.61476 -0.00045 0.00000 0.00072 0.00078 2.61554 R5 2.03599 -0.00094 0.00000 -0.00058 -0.00058 2.03541 R6 3.98014 0.00294 0.00000 -0.00016 -0.00023 3.97991 R7 2.02965 0.00007 0.00000 0.00028 0.00028 2.02993 R8 2.03155 -0.00037 0.00000 -0.00102 -0.00156 2.02999 R9 2.61476 -0.00045 0.00000 0.00071 0.00078 2.61554 R10 2.03155 -0.00037 0.00000 -0.00102 -0.00156 2.02999 R11 2.02965 0.00007 0.00000 0.00028 0.00028 2.02993 R12 2.61476 -0.00045 0.00000 0.00072 0.00078 2.61554 R13 2.03599 -0.00094 0.00000 -0.00058 -0.00058 2.03541 R14 2.03155 -0.00037 0.00000 -0.00102 -0.00156 2.02999 R15 2.02965 0.00007 0.00000 0.00028 0.00028 2.02993 R16 3.98014 0.00294 0.00000 -0.00016 -0.00023 3.97991 A1 2.08866 -0.00017 0.00000 -0.00144 -0.00142 2.08724 A2 2.06723 0.00017 0.00000 0.00147 0.00180 2.06902 A3 2.00003 -0.00006 0.00000 -0.00188 -0.00238 1.99766 A4 2.10434 0.00223 0.00000 0.00485 0.00464 2.10898 A5 2.05346 -0.00107 0.00000 -0.00133 -0.00121 2.05225 A6 2.05346 -0.00107 0.00000 -0.00131 -0.00121 2.05225 A7 1.80841 -0.00016 0.00000 0.00181 0.00179 1.81020 A8 2.08866 -0.00017 0.00000 -0.00147 -0.00142 2.08724 A9 2.06723 0.00017 0.00000 0.00150 0.00180 2.06902 A10 1.75922 0.00075 0.00000 0.00180 0.00188 1.76110 A11 1.61201 -0.00049 0.00000 -0.00015 0.00003 1.61205 A12 2.00003 -0.00006 0.00000 -0.00189 -0.00238 1.99766 A13 1.80841 -0.00016 0.00000 0.00178 0.00179 1.81020 A14 1.61201 -0.00049 0.00000 -0.00011 0.00003 1.61205 A15 1.75922 0.00075 0.00000 0.00177 0.00188 1.76110 A16 2.06723 0.00017 0.00000 0.00147 0.00180 2.06902 A17 2.08866 -0.00017 0.00000 -0.00144 -0.00142 2.08724 A18 2.00003 -0.00006 0.00000 -0.00188 -0.00238 1.99766 A19 2.10434 0.00223 0.00000 0.00485 0.00464 2.10898 A20 2.05346 -0.00107 0.00000 -0.00133 -0.00121 2.05225 A21 2.05346 -0.00107 0.00000 -0.00131 -0.00121 2.05225 A22 2.06723 0.00017 0.00000 0.00150 0.00180 2.06902 A23 2.08866 -0.00017 0.00000 -0.00147 -0.00142 2.08724 A24 2.00003 -0.00006 0.00000 -0.00189 -0.00238 1.99766 A25 1.80841 -0.00016 0.00000 0.00178 0.00179 1.81020 A26 1.75922 0.00075 0.00000 0.00177 0.00188 1.76110 A27 1.61201 -0.00049 0.00000 -0.00011 0.00003 1.61205 A28 1.80841 -0.00016 0.00000 0.00181 0.00179 1.81020 A29 1.61201 -0.00049 0.00000 -0.00015 0.00003 1.61205 A30 1.75922 0.00075 0.00000 0.00180 0.00188 1.76110 D1 3.07140 -0.00014 0.00000 -0.00340 -0.00331 3.06809 D2 0.33732 -0.00012 0.00000 -0.00903 -0.00901 0.32831 D3 -0.61862 -0.00026 0.00000 -0.00761 -0.00797 -0.62658 D4 2.93049 -0.00024 0.00000 -0.01325 -0.01367 2.91682 D5 -1.13256 0.00088 0.00000 0.00648 0.00624 -1.12633 D6 -3.07140 0.00014 0.00000 0.00366 0.00331 -3.06809 D7 0.61862 0.00026 0.00000 0.00790 0.00797 0.62658 D8 1.60152 0.00086 0.00000 0.01211 0.01193 1.61345 D9 -0.33732 0.00012 0.00000 0.00929 0.00901 -0.32831 D10 -2.93049 0.00024 0.00000 0.01353 0.01367 -2.91682 D11 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 D12 2.09493 0.00000 0.00000 0.00152 0.00223 2.09716 D13 -2.17086 -0.00007 0.00000 -0.00020 0.00005 -2.17080 D14 2.17086 0.00007 0.00000 -0.00046 -0.00005 2.17080 D15 -2.01739 0.00007 0.00000 0.00138 0.00217 -2.01522 D16 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 D17 -2.09493 0.00000 0.00000 -0.00219 -0.00223 -2.09716 D18 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 D19 2.01739 -0.00007 0.00000 -0.00206 -0.00217 2.01522 D20 1.13256 -0.00088 0.00000 -0.00617 -0.00624 1.12633 D21 -1.60152 -0.00086 0.00000 -0.01181 -0.01193 -1.61345 D22 -0.61862 -0.00026 0.00000 -0.00761 -0.00797 -0.62658 D23 2.93049 -0.00024 0.00000 -0.01325 -0.01367 2.91682 D24 3.07140 -0.00014 0.00000 -0.00340 -0.00331 3.06809 D25 0.33732 -0.00012 0.00000 -0.00903 -0.00901 0.32831 D26 0.61862 0.00026 0.00000 0.00790 0.00797 0.62658 D27 -3.07140 0.00014 0.00000 0.00366 0.00331 -3.06809 D28 -2.93049 0.00024 0.00000 0.01353 0.01367 -2.91682 D29 -0.33732 0.00012 0.00000 0.00929 0.00901 -0.32831 D30 1.13256 -0.00088 0.00000 -0.00617 -0.00624 1.12633 D31 -1.60152 -0.00086 0.00000 -0.01181 -0.01193 -1.61345 D32 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 D33 -2.09493 0.00000 0.00000 -0.00219 -0.00223 -2.09716 D34 2.17086 0.00007 0.00000 -0.00046 -0.00005 2.17080 D35 -2.17086 -0.00007 0.00000 -0.00020 0.00005 -2.17080 D36 2.01739 -0.00007 0.00000 -0.00206 -0.00217 2.01522 D37 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 D38 2.09493 0.00000 0.00000 0.00152 0.00223 2.09716 D39 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 D40 -2.01739 0.00007 0.00000 0.00138 0.00217 -2.01522 D41 -1.13256 0.00088 0.00000 0.00648 0.00624 -1.12633 D42 1.60152 0.00086 0.00000 0.01211 0.01193 1.61345 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.027100 0.001800 NO RMS Displacement 0.005900 0.001200 NO Predicted change in Energy=-6.278085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086206 -0.587510 0.232735 2 6 0 0.089582 0.338072 1.246679 3 6 0 1.184262 0.266535 2.090626 4 6 0 0.905792 -1.551453 3.116752 5 6 0 -0.275678 -2.046527 2.592618 6 6 0 -0.364676 -2.405498 1.258862 7 1 0 -0.976628 -0.554356 -0.367209 8 1 0 -0.783528 0.856992 1.605192 9 1 0 -1.190522 -1.800067 3.104915 10 1 0 0.491703 -2.852953 0.789437 11 1 0 -1.308831 -2.723138 0.856917 12 1 0 0.781888 -0.958482 -0.279859 13 1 0 1.266137 0.953296 2.912538 14 1 0 2.125264 -0.055426 1.684649 15 1 0 1.835078 -1.949897 2.753945 16 1 0 0.933935 -1.215486 4.136664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384083 0.000000 3 C 2.407330 1.384083 0.000000 4 C 3.198562 2.780948 2.106077 0.000000 5 C 2.780948 2.762477 2.780948 1.384083 0.000000 6 C 2.106077 2.780948 3.198562 2.407330 1.384083 7 H 1.074190 2.130227 3.374057 4.083589 3.387991 8 H 2.111038 1.077094 2.111038 3.307450 3.108592 9 H 3.307450 3.108592 3.307450 2.111038 1.077094 10 H 2.403357 3.248601 3.450208 2.698475 2.119117 11 H 2.538764 3.387991 4.083589 3.374057 2.130227 12 H 1.074226 2.119117 2.698475 3.450208 3.248601 13 H 3.374057 2.130227 1.074190 2.538764 3.387991 14 H 2.698475 2.119117 1.074226 2.403357 3.248601 15 H 3.450208 3.248601 2.403357 1.074226 2.119117 16 H 4.083589 3.387991 2.538764 1.074190 2.130227 6 7 8 9 10 6 C 0.000000 7 H 2.538764 0.000000 8 H 3.307450 2.433014 0.000000 9 H 2.111038 3.695023 3.078113 0.000000 10 H 1.074226 2.962664 4.006914 3.049572 0.000000 11 H 1.074190 2.512461 3.695023 2.433014 1.806469 12 H 2.403357 1.806469 3.049572 4.006914 2.194680 13 H 4.083589 4.249677 2.433014 3.695023 4.426606 14 H 3.450208 3.752438 3.049572 4.006914 3.360964 15 H 2.698475 4.426606 4.006914 3.049572 2.545478 16 H 3.374057 4.936822 3.695023 2.433014 3.752438 11 12 13 14 15 11 H 0.000000 12 H 2.962664 0.000000 13 H 4.936822 3.752438 0.000000 14 H 4.426606 2.545478 1.806469 0.000000 15 H 3.752438 3.360964 2.962664 2.194680 0.000000 16 H 4.249677 4.426606 2.512461 2.962664 1.806469 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 1.203665 1.053038 0.180265 2 6 0 0.000000 1.381238 -0.419036 3 6 0 -1.203665 1.053038 0.180265 4 6 0 -1.203665 -1.053038 0.180265 5 6 0 0.000000 -1.381238 -0.419036 6 6 0 1.203665 -1.053038 0.180265 7 1 0 2.124838 1.256231 -0.333580 8 1 0 0.000000 1.539057 -1.484505 9 1 0 0.000000 -1.539057 -1.484505 10 1 0 1.272739 -1.097340 1.251352 11 1 0 2.124838 -1.256231 -0.333580 12 1 0 1.272739 1.097340 1.251352 13 1 0 -2.124838 1.256231 -0.333580 14 1 0 -1.272739 1.097340 1.251352 15 1 0 -1.272739 -1.097340 1.251352 16 1 0 -2.124838 -1.256231 -0.333580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429258 3.8293199 2.4148566 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 229.6477458446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602554764 A.U. after 9 cycles Convg = 0.3950D-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 -0.000745218 0.003023824 -0.000501727 2 6 0.001525508 -0.001322502 -0.000435242 3 6 -0.001053692 0.002816459 -0.000952830 4 6 -0.001782531 -0.001941755 0.001732849 5 6 0.001717979 -0.000065958 -0.001144473 6 6 -0.001474057 -0.001734390 0.002183951 7 1 -0.000005057 0.000310619 -0.000002786 8 1 0.000681421 0.000130056 -0.000525757 9 1 0.000560167 -0.000661551 -0.000078950 10 1 0.000286242 0.000128911 -0.000222110 11 1 -0.000076145 -0.000153474 0.000259162 12 1 0.000218189 -0.000315369 0.000028655 13 1 -0.000116285 0.000235849 -0.000165441 14 1 0.000191399 -0.000333377 -0.000010522 15 1 0.000259452 0.000110902 -0.000261286 16 1 -0.000187372 -0.000228245 0.000096507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023824 RMS 0.001029022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002632939 RMS 0.000590650 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 --- 0.00588 0.01390 0.01721 0.02008 0.03181 Eigenvalues --- 0.03988 0.04166 0.05306 0.05327 0.06028 Eigenvalues --- 0.06200 0.06451 0.06656 0.06764 0.07202 Eigenvalues --- 0.07881 0.08199 0.08248 0.08268 0.08633 Eigenvalues --- 0.09871 0.09938 0.14770 0.14803 0.15712 Eigenvalues --- 0.16021 0.19236 0.31730 0.34435 0.34435 Eigenvalues --- 0.34435 0.34440 0.34440 0.34440 0.34462 Eigenvalues --- 0.34522 0.34599 0.38523 0.39909 0.40560 Eigenvalues --- 0.42201 0.534511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01102 0.00929 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00485 -0.00485 -0.00901 0.01102 -0.00929 A10 A11 A12 A13 A14 1 -0.00999 0.01345 0.00123 0.00901 -0.01345 A15 A16 A17 A18 A19 1 0.00999 0.00929 -0.01102 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00485 -0.00485 -0.00929 0.01102 0.00123 A25 A26 A27 A28 A29 1 0.00901 0.00999 -0.01345 -0.00901 0.01345 A30 D1 D2 D3 D4 1 -0.00999 -0.08423 -0.08315 -0.09033 -0.08926 D5 D6 D7 D8 D9 1 -0.09772 -0.08423 -0.09033 -0.09664 -0.08315 D10 D11 D12 D13 D14 1 -0.08926 0.20323 0.21055 0.20752 0.20752 D15 D16 D17 D18 D19 1 0.21484 0.21182 0.21055 0.21787 0.21484 D20 D21 D22 D23 D24 1 -0.09772 -0.09664 -0.09033 -0.08926 -0.08423 D25 D26 D27 D28 D29 1 -0.08315 -0.09033 -0.08423 -0.08926 -0.08315 D30 D31 D32 D33 D34 1 -0.09772 -0.09664 0.20323 0.21055 0.20752 D35 D36 D37 D38 D39 1 0.20752 0.21484 0.21182 0.21055 0.21787 D40 D41 D42 1 0.21484 -0.09772 -0.09664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.00308 0.00000 0.00588 2 R2 0.00410 0.00000 0.00000 0.01390 3 R3 0.00301 0.00000 0.00123 0.01721 4 R4 -0.05292 -0.00308 0.00000 0.02008 5 R5 0.00000 0.00000 -0.00033 0.03181 6 R6 0.58289 0.00000 0.00000 0.03988 7 R7 -0.00410 0.00000 0.00000 0.04166 8 R8 -0.00301 0.00000 0.00000 0.05306 9 R9 -0.05292 0.00308 0.00000 0.05327 10 R10 -0.00301 0.00000 0.00016 0.06028 11 R11 -0.00410 0.00000 0.00000 0.06200 12 R12 0.05292 -0.00308 0.00000 0.06451 13 R13 0.00000 0.00000 0.00000 0.06656 14 R14 0.00301 0.00000 0.00000 0.06764 15 R15 0.00410 0.00000 0.00010 0.07202 16 R16 -0.58289 0.00000 0.00000 0.07881 17 A1 -0.04508 -0.01102 0.00000 0.08199 18 A2 -0.01609 0.00929 0.00039 0.08248 19 A3 -0.02198 -0.00123 0.00000 0.08268 20 A4 0.00000 0.00000 0.00000 0.08633 21 A5 -0.00666 0.00485 0.00000 0.09871 22 A6 0.00666 -0.00485 0.00027 0.09938 23 A7 -0.10976 -0.00901 0.00000 0.14770 24 A8 0.04508 0.01102 0.00000 0.14803 25 A9 0.01609 -0.00929 -0.00079 0.15712 26 A10 -0.04263 -0.00999 0.00000 0.16021 27 A11 -0.00068 0.01345 0.00000 0.19236 28 A12 0.02198 0.00123 0.00150 0.31730 29 A13 -0.10976 0.00901 0.00000 0.34435 30 A14 -0.00068 -0.01345 0.00000 0.34435 31 A15 -0.04263 0.00999 0.00000 0.34435 32 A16 0.01609 0.00929 0.00000 0.34440 33 A17 0.04508 -0.01102 0.00000 0.34440 34 A18 0.02198 -0.00123 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00026 0.34462 36 A20 0.00666 0.00485 0.00038 0.34522 37 A21 -0.00666 -0.00485 0.00000 0.34599 38 A22 -0.01609 -0.00929 0.00000 0.38523 39 A23 -0.04508 0.01102 0.00123 0.39909 40 A24 -0.02198 0.00123 0.00000 0.40560 41 A25 0.10976 0.00901 0.00000 0.42201 42 A26 0.04263 0.00999 0.00492 0.53451 43 A27 0.00068 -0.01345 0.000001000.00000 44 A28 0.10976 -0.00901 0.000001000.00000 45 A29 0.00068 0.01345 0.000001000.00000 46 A30 0.04263 -0.00999 0.000001000.00000 47 D1 0.16496 -0.08423 0.000001000.00000 48 D2 0.16348 -0.08315 0.000001000.00000 49 D3 -0.00460 -0.09033 0.000001000.00000 50 D4 -0.00608 -0.08926 0.000001000.00000 51 D5 0.05625 -0.09772 0.000001000.00000 52 D6 0.16496 -0.08423 0.000001000.00000 53 D7 -0.00460 -0.09033 0.000001000.00000 54 D8 0.05478 -0.09664 0.000001000.00000 55 D9 0.16348 -0.08315 0.000001000.00000 56 D10 -0.00608 -0.08926 0.000001000.00000 57 D11 0.00000 0.20323 0.000001000.00000 58 D12 -0.00418 0.21055 0.000001000.00000 59 D13 0.01239 0.20752 0.000001000.00000 60 D14 -0.01239 0.20752 0.000001000.00000 61 D15 -0.01657 0.21484 0.000001000.00000 62 D16 0.00000 0.21182 0.000001000.00000 63 D17 0.00418 0.21055 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 0.01657 0.21484 0.000001000.00000 66 D20 -0.05625 -0.09772 0.000001000.00000 67 D21 -0.05478 -0.09664 0.000001000.00000 68 D22 0.00460 -0.09033 0.000001000.00000 69 D23 0.00608 -0.08926 0.000001000.00000 70 D24 -0.16496 -0.08423 0.000001000.00000 71 D25 -0.16348 -0.08315 0.000001000.00000 72 D26 0.00460 -0.09033 0.000001000.00000 73 D27 -0.16496 -0.08423 0.000001000.00000 74 D28 0.00608 -0.08926 0.000001000.00000 75 D29 -0.16348 -0.08315 0.000001000.00000 76 D30 0.05625 -0.09772 0.000001000.00000 77 D31 0.05478 -0.09664 0.000001000.00000 78 D32 0.00000 0.20323 0.000001000.00000 79 D33 -0.00418 0.21055 0.000001000.00000 80 D34 0.01239 0.20752 0.000001000.00000 81 D35 -0.01239 0.20752 0.000001000.00000 82 D36 -0.01657 0.21484 0.000001000.00000 83 D37 0.00000 0.21182 0.000001000.00000 84 D38 0.00418 0.21055 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 0.01657 0.21484 0.000001000.00000 87 D41 -0.05625 -0.09772 0.000001000.00000 88 D42 -0.05478 -0.09664 0.000001000.00000 RFO step: Lambda0=5.878620924D-03 Lambda=-1.55112333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054509 RMS(Int)= 0.00006727 Iteration 2 RMS(Cart)= 0.00006596 RMS(Int)= 0.00001201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61554 -0.00098 0.00000 -0.00189 -0.00379 2.61175 R2 2.02993 0.00002 0.00000 0.00017 0.00017 2.03010 R3 2.02999 0.00027 0.00000 0.00111 0.01578 2.04577 R4 2.61554 -0.00098 0.00000 -0.00215 -0.00379 2.61175 R5 2.03541 -0.00066 0.00000 -0.00017 -0.00018 2.03523 R6 3.97991 0.00263 0.00000 0.00915 0.01115 3.99106 R7 2.02993 0.00002 0.00000 0.00017 0.00017 2.03010 R8 2.02999 0.00027 0.00000 0.00111 0.01578 2.04577 R9 2.61554 -0.00098 0.00000 -0.00189 -0.00379 2.61175 R10 2.02999 0.00027 0.00000 0.00111 0.01578 2.04577 R11 2.02993 0.00002 0.00000 0.00017 0.00017 2.03010 R12 2.61554 -0.00098 0.00000 -0.00215 -0.00379 2.61175 R13 2.03541 -0.00066 0.00000 -0.00017 -0.00018 2.03523 R14 2.02999 0.00027 0.00000 0.00111 0.01578 2.04577 R15 2.02993 0.00002 0.00000 0.00017 0.00017 2.03010 R16 3.97991 0.00263 0.00000 0.00915 0.01115 3.99106 A1 2.08724 -0.00018 0.00000 -0.00321 -0.00360 2.08363 A2 2.06902 0.00010 0.00000 0.00305 -0.00565 2.06338 A3 1.99766 0.00008 0.00000 -0.00044 0.01267 2.01033 A4 2.10898 0.00139 0.00000 0.00365 0.00905 2.11802 A5 2.05225 -0.00067 0.00000 0.00073 -0.00242 2.04983 A6 2.05225 -0.00067 0.00000 0.00032 -0.00242 2.04983 A7 1.81020 -0.00005 0.00000 0.00238 0.00251 1.81272 A8 2.08724 -0.00018 0.00000 -0.00227 -0.00360 2.08363 A9 2.06902 0.00010 0.00000 0.00226 -0.00565 2.06338 A10 1.76110 0.00058 0.00000 0.00128 -0.00057 1.76053 A11 1.61205 -0.00053 0.00000 -0.00303 -0.00796 1.60409 A12 1.99766 0.00008 0.00000 -0.00034 0.01267 2.01033 A13 1.81020 -0.00005 0.00000 0.00314 0.00251 1.81272 A14 1.61205 -0.00053 0.00000 -0.00417 -0.00796 1.60409 A15 1.76110 0.00058 0.00000 0.00213 -0.00057 1.76053 A16 2.06902 0.00010 0.00000 0.00305 -0.00565 2.06338 A17 2.08724 -0.00018 0.00000 -0.00321 -0.00360 2.08363 A18 1.99766 0.00008 0.00000 -0.00044 0.01267 2.01033 A19 2.10898 0.00139 0.00000 0.00365 0.00905 2.11802 A20 2.05225 -0.00067 0.00000 0.00073 -0.00242 2.04983 A21 2.05225 -0.00067 0.00000 0.00032 -0.00242 2.04983 A22 2.06902 0.00010 0.00000 0.00226 -0.00565 2.06338 A23 2.08724 -0.00018 0.00000 -0.00227 -0.00360 2.08363 A24 1.99766 0.00008 0.00000 -0.00034 0.01267 2.01033 A25 1.81020 -0.00005 0.00000 0.00314 0.00251 1.81272 A26 1.76110 0.00058 0.00000 0.00213 -0.00057 1.76053 A27 1.61205 -0.00053 0.00000 -0.00417 -0.00796 1.60409 A28 1.81020 -0.00005 0.00000 0.00238 0.00251 1.81272 A29 1.61205 -0.00053 0.00000 -0.00303 -0.00796 1.60409 A30 1.76110 0.00058 0.00000 0.00128 -0.00057 1.76053 D1 3.06809 -0.00007 0.00000 -0.00855 -0.01103 3.05706 D2 0.32831 -0.00002 0.00000 -0.02152 -0.02218 0.30614 D3 -0.62658 -0.00004 0.00000 -0.00985 -0.00042 -0.62700 D4 2.91682 0.00001 0.00000 -0.02282 -0.01156 2.90526 D5 -1.12633 0.00067 0.00000 0.00358 0.01034 -1.11599 D6 -3.06809 0.00007 0.00000 0.00140 0.01103 -3.05706 D7 0.62658 0.00004 0.00000 0.00219 0.00042 0.62700 D8 1.61345 0.00062 0.00000 0.01664 0.02148 1.63494 D9 -0.32831 0.00002 0.00000 0.01446 0.02218 -0.30614 D10 -2.91682 -0.00001 0.00000 0.01525 0.01156 -2.90526 D11 0.00000 0.00000 0.00000 0.00863 0.00000 0.00000 D12 2.09716 -0.00007 0.00000 0.01113 -0.00787 2.08929 D13 -2.17080 -0.00003 0.00000 0.01000 0.00322 -2.16758 D14 2.17080 0.00003 0.00000 0.00762 -0.00322 2.16758 D15 -2.01522 -0.00004 0.00000 0.01013 -0.01109 -2.02631 D16 0.00000 0.00000 0.00000 0.00899 0.00000 0.00000 D17 -2.09716 0.00007 0.00000 0.00674 0.00787 -2.08929 D18 0.00000 0.00000 0.00000 0.00925 0.00000 0.00000 D19 2.01522 0.00004 0.00000 0.00811 0.01109 2.02631 D20 1.12633 -0.00067 0.00000 -0.01188 -0.01034 1.11599 D21 -1.61345 -0.00062 0.00000 -0.02484 -0.02148 -1.63494 D22 -0.62658 -0.00004 0.00000 -0.00985 -0.00042 -0.62700 D23 2.91682 0.00001 0.00000 -0.02282 -0.01156 2.90526 D24 3.06809 -0.00007 0.00000 -0.00855 -0.01103 3.05706 D25 0.32831 -0.00002 0.00000 -0.02152 -0.02218 0.30614 D26 0.62658 0.00004 0.00000 0.00219 0.00042 0.62700 D27 -3.06809 0.00007 0.00000 0.00140 0.01103 -3.05706 D28 -2.91682 -0.00001 0.00000 0.01525 0.01156 -2.90526 D29 -0.32831 0.00002 0.00000 0.01446 0.02218 -0.30614 D30 1.12633 -0.00067 0.00000 -0.01188 -0.01034 1.11599 D31 -1.61345 -0.00062 0.00000 -0.02484 -0.02148 -1.63494 D32 0.00000 0.00000 0.00000 0.00863 0.00000 0.00000 D33 -2.09716 0.00007 0.00000 0.00674 0.00787 -2.08929 D34 2.17080 0.00003 0.00000 0.00762 -0.00322 2.16758 D35 -2.17080 -0.00003 0.00000 0.01000 0.00322 -2.16758 D36 2.01522 0.00004 0.00000 0.00811 0.01109 2.02631 D37 0.00000 0.00000 0.00000 0.00899 0.00000 0.00000 D38 2.09716 -0.00007 0.00000 0.01113 -0.00787 2.08929 D39 0.00000 0.00000 0.00000 0.00925 0.00000 0.00000 D40 -2.01522 -0.00004 0.00000 0.01013 -0.01109 -2.02631 D41 -1.12633 0.00067 0.00000 0.00358 0.01034 -1.11599 D42 1.61345 0.00062 0.00000 0.01664 0.02148 1.63494 Item Value Threshold Converged? Maximum Force 0.002633 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.048289 0.001800 NO RMS Displacement 0.010554 0.001200 NO Predicted change in Energy= 2.091502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090458 -0.583749 0.232190 2 6 0 0.093936 0.341588 1.242085 3 6 0 1.181414 0.271240 2.092134 4 6 0 0.902164 -1.551841 3.121135 5 6 0 -0.272871 -2.053109 2.593724 6 6 0 -0.369708 -2.406830 1.261191 7 1 0 -0.985934 -0.546175 -0.360088 8 1 0 -0.773641 0.877073 1.589200 9 1 0 -1.187625 -1.825620 3.114681 10 1 0 0.495634 -2.849930 0.784940 11 1 0 -1.318761 -2.719035 0.866339 12 1 0 0.784412 -0.964645 -0.279172 13 1 0 1.253151 0.959003 2.914276 14 1 0 2.128130 -0.061359 1.685836 15 1 0 1.839352 -1.946644 2.749948 16 1 0 0.920324 -1.213857 4.140703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382078 0.000000 3 C 2.409990 1.382078 0.000000 4 C 3.204450 2.787316 2.111977 0.000000 5 C 2.787316 2.774175 2.787316 1.382078 0.000000 6 C 2.111977 2.787316 3.204450 2.409990 1.382078 7 H 1.074282 2.126312 3.373271 4.085975 3.391801 8 H 2.107656 1.076997 2.107656 3.324871 3.137803 9 H 3.324871 3.137803 3.324871 2.107656 1.076997 10 H 2.405122 3.249020 3.452644 2.703352 2.120666 11 H 2.543682 3.391801 4.085975 3.373271 2.126312 12 H 1.082576 2.120666 2.703352 3.452644 3.249020 13 H 3.373271 2.126312 1.074282 2.543682 3.391801 14 H 2.703352 2.120666 1.082576 2.405122 3.249020 15 H 3.452644 3.249020 2.405122 1.082576 2.120666 16 H 4.085975 3.391801 2.543682 1.074282 2.126312 6 7 8 9 10 6 C 0.000000 7 H 2.543682 0.000000 8 H 3.324871 2.422896 0.000000 9 H 2.107656 3.708325 3.130978 0.000000 10 H 1.082576 2.968740 4.018513 3.051273 0.000000 11 H 1.074282 2.517184 3.708325 2.422896 1.820931 12 H 2.405122 1.820931 3.051273 4.018513 2.184039 13 H 4.085975 4.242702 2.422896 3.708325 4.428981 14 H 3.452644 3.757425 3.051273 4.018513 3.354517 15 H 2.703352 4.428981 4.018513 3.051273 2.546126 16 H 3.373271 4.933228 3.708325 2.422896 3.757425 11 12 13 14 15 11 H 0.000000 12 H 2.968740 0.000000 13 H 4.933228 3.757425 0.000000 14 H 4.428981 2.546126 1.820931 0.000000 15 H 3.757425 3.354517 2.968740 2.184039 0.000000 16 H 4.242702 4.428981 2.517184 2.968740 1.820931 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 1.204995 1.055988 0.177410 2 6 0 0.000000 1.387088 -0.412928 3 6 0 -1.204995 1.055988 0.177410 4 6 0 -1.204995 -1.055988 0.177410 5 6 0 0.000000 -1.387088 -0.412928 6 6 0 1.204995 -1.055988 0.177410 7 1 0 2.121351 1.258592 -0.345396 8 1 0 0.000000 1.565489 -1.475046 9 1 0 0.000000 -1.565489 -1.475046 10 1 0 1.273063 -1.092019 1.257243 11 1 0 2.121351 -1.258592 -0.345396 12 1 0 1.273063 1.092019 1.257243 13 1 0 -2.121351 1.258592 -0.345396 14 1 0 -1.273063 1.092019 1.257243 15 1 0 -1.273063 -1.092019 1.257243 16 1 0 -2.121351 -1.258592 -0.345396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5444777 3.8092812 2.4042062 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 229.3888148969 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) = -231.602423838 A.U. after 9 cycles Convg = 0.7904D-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 0.004928355 -0.000201308 -0.003028688 2 6 -0.001219017 0.000296251 0.000697409 3 6 0.004725605 -0.000337602 -0.003325182 4 6 0.004209011 -0.003710181 -0.001421598 5 6 -0.001154163 0.000719651 0.000458430 6 6 0.004411761 -0.003573887 -0.001125104 7 1 0.000976127 -0.000033497 -0.000887890 8 1 0.000206026 -0.000320670 0.000006522 9 1 0.000272862 0.000115669 -0.000239761 10 1 -0.005546978 0.002018876 0.001701360 11 1 0.000835244 -0.000953248 -0.000368755 12 1 -0.005594668 0.001707529 0.001877093 13 1 0.001168201 0.000095621 -0.000607007 14 1 -0.004646688 0.002344789 0.003263389 15 1 -0.004598997 0.002656136 0.003087655 16 1 0.001027318 -0.000824130 -0.000087872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005594668 RMS 0.002484731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006008700 RMS 0.001381415 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 11 12 13 14 Eigenvalues --- 0.00585 0.01385 0.01416 0.01997 0.03414 Eigenvalues --- 0.03996 0.04140 0.05305 0.05345 0.06023 Eigenvalues --- 0.06232 0.06442 0.06669 0.06755 0.06810 Eigenvalues --- 0.07888 0.08210 0.08222 0.08287 0.08668 Eigenvalues --- 0.09878 0.09895 0.14849 0.14879 0.15565 Eigenvalues --- 0.16045 0.19314 0.30451 0.34435 0.34435 Eigenvalues --- 0.34435 0.34440 0.34440 0.34440 0.34443 Eigenvalues --- 0.34599 0.35604 0.38564 0.39532 0.40612 Eigenvalues --- 0.42197 0.492351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01088 0.00927 -0.00121 0.00000 A5 A6 A7 A8 A9 1 0.00467 -0.00467 -0.00883 0.01088 -0.00927 A10 A11 A12 A13 A14 1 -0.01001 0.01340 0.00121 0.00883 -0.01340 A15 A16 A17 A18 A19 1 0.01001 0.00927 -0.01088 -0.00121 0.00000 A20 A21 A22 A23 A24 1 0.00467 -0.00467 -0.00927 0.01088 0.00121 A25 A26 A27 A28 A29 1 0.00883 0.01001 -0.01340 -0.00883 0.01340 A30 D1 D2 D3 D4 1 -0.01001 -0.08405 -0.08305 -0.08992 -0.08892 D5 D6 D7 D8 D9 1 -0.09744 -0.08405 -0.08992 -0.09644 -0.08305 D10 D11 D12 D13 D14 1 -0.08892 0.20351 0.21073 0.20772 0.20772 D15 D16 D17 D18 D19 1 0.21493 0.21192 0.21073 0.21794 0.21493 D20 D21 D22 D23 D24 1 -0.09744 -0.09644 -0.08992 -0.08892 -0.08405 D25 D26 D27 D28 D29 1 -0.08305 -0.08992 -0.08405 -0.08892 -0.08305 D30 D31 D32 D33 D34 1 -0.09744 -0.09644 0.20351 0.21073 0.20772 D35 D36 D37 D38 D39 1 0.20772 0.21493 0.21192 0.21073 0.21794 D40 D41 D42 1 0.21493 -0.09744 -0.09644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05282 0.00301 0.00000 0.00585 2 R2 0.00410 0.00000 0.00000 0.01385 3 R3 0.00301 0.00000 -0.00097 0.01416 4 R4 -0.05282 -0.00301 0.00000 0.01997 5 R5 0.00000 0.00000 -0.00015 0.03414 6 R6 0.58335 0.00000 0.00000 0.03996 7 R7 -0.00410 0.00000 0.00000 0.04140 8 R8 -0.00301 0.00000 0.00000 0.05305 9 R9 -0.05282 0.00301 0.00000 0.05345 10 R10 -0.00301 0.00000 0.00023 0.06023 11 R11 -0.00410 0.00000 0.00000 0.06232 12 R12 0.05282 -0.00301 0.00000 0.06442 13 R13 0.00000 0.00000 0.00000 0.06669 14 R14 0.00301 0.00000 0.00000 0.06755 15 R15 0.00410 0.00000 0.00234 0.06810 16 R16 -0.58335 0.00000 0.00000 0.07888 17 A1 -0.04502 -0.01088 0.00000 0.08210 18 A2 -0.01548 0.00927 0.00144 0.08222 19 A3 -0.02181 -0.00121 0.00000 0.08287 20 A4 0.00000 0.00000 0.00000 0.08668 21 A5 -0.00656 0.00467 0.00000 0.09878 22 A6 0.00656 -0.00467 0.00064 0.09895 23 A7 -0.11004 -0.00883 0.00000 0.14849 24 A8 0.04502 0.01088 0.00000 0.14879 25 A9 0.01548 -0.00927 -0.00084 0.15565 26 A10 -0.04325 -0.01001 0.00000 0.16045 27 A11 -0.00074 0.01340 0.00000 0.19314 28 A12 0.02181 0.00121 -0.00044 0.30451 29 A13 -0.11004 0.00883 0.00000 0.34435 30 A14 -0.00074 -0.01340 0.00000 0.34435 31 A15 -0.04325 0.01001 0.00000 0.34435 32 A16 0.01548 0.00927 0.00000 0.34440 33 A17 0.04502 -0.01088 0.00000 0.34440 34 A18 0.02181 -0.00121 0.00000 0.34440 35 A19 0.00000 0.00000 0.00176 0.34443 36 A20 0.00656 0.00467 0.00000 0.34599 37 A21 -0.00656 -0.00467 -0.01098 0.35604 38 A22 -0.01548 -0.00927 0.00000 0.38564 39 A23 -0.04502 0.01088 -0.00572 0.39532 40 A24 -0.02181 0.00121 0.00000 0.40612 41 A25 0.11004 0.00883 0.00000 0.42197 42 A26 0.04325 0.01001 -0.00133 0.49235 43 A27 0.00074 -0.01340 0.000001000.00000 44 A28 0.11004 -0.00883 0.000001000.00000 45 A29 0.00074 0.01340 0.000001000.00000 46 A30 0.04325 -0.01001 0.000001000.00000 47 D1 0.16463 -0.08405 0.000001000.00000 48 D2 0.16323 -0.08305 0.000001000.00000 49 D3 -0.00470 -0.08992 0.000001000.00000 50 D4 -0.00610 -0.08892 0.000001000.00000 51 D5 0.05553 -0.09744 0.000001000.00000 52 D6 0.16463 -0.08405 0.000001000.00000 53 D7 -0.00470 -0.08992 0.000001000.00000 54 D8 0.05412 -0.09644 0.000001000.00000 55 D9 0.16323 -0.08305 0.000001000.00000 56 D10 -0.00610 -0.08892 0.000001000.00000 57 D11 0.00000 0.20351 0.000001000.00000 58 D12 -0.00375 0.21073 0.000001000.00000 59 D13 0.01280 0.20772 0.000001000.00000 60 D14 -0.01280 0.20772 0.000001000.00000 61 D15 -0.01655 0.21493 0.000001000.00000 62 D16 0.00000 0.21192 0.000001000.00000 63 D17 0.00375 0.21073 0.000001000.00000 64 D18 0.00000 0.21794 0.000001000.00000 65 D19 0.01655 0.21493 0.000001000.00000 66 D20 -0.05553 -0.09744 0.000001000.00000 67 D21 -0.05412 -0.09644 0.000001000.00000 68 D22 0.00470 -0.08992 0.000001000.00000 69 D23 0.00610 -0.08892 0.000001000.00000 70 D24 -0.16463 -0.08405 0.000001000.00000 71 D25 -0.16323 -0.08305 0.000001000.00000 72 D26 0.00470 -0.08992 0.000001000.00000 73 D27 -0.16463 -0.08405 0.000001000.00000 74 D28 0.00610 -0.08892 0.000001000.00000 75 D29 -0.16323 -0.08305 0.000001000.00000 76 D30 0.05553 -0.09744 0.000001000.00000 77 D31 0.05412 -0.09644 0.000001000.00000 78 D32 0.00000 0.20351 0.000001000.00000 79 D33 -0.00375 0.21073 0.000001000.00000 80 D34 0.01280 0.20772 0.000001000.00000 81 D35 -0.01280 0.20772 0.000001000.00000 82 D36 -0.01655 0.21493 0.000001000.00000 83 D37 0.00000 0.21192 0.000001000.00000 84 D38 0.00375 0.21073 0.000001000.00000 85 D39 0.00000 0.21794 0.000001000.00000 86 D40 0.01655 0.21493 0.000001000.00000 87 D41 -0.05553 -0.09744 0.000001000.00000 88 D42 -0.05412 -0.09644 0.000001000.00000 RFO step: Lambda0=5.853045141D-03 Lambda=-6.11619752D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857372 RMS(Int)= 0.00004692 Iteration 2 RMS(Cart)= 0.00005292 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61175 0.00096 0.00000 0.00202 0.00153 2.61328 R2 2.03010 -0.00033 0.00000 -0.00133 -0.00133 2.02877 R3 2.04577 -0.00601 0.00000 -0.01759 -0.01371 2.03206 R4 2.61175 0.00096 0.00000 0.00195 0.00153 2.61328 R5 2.03523 -0.00032 0.00000 0.00052 0.00052 2.03575 R6 3.99106 0.00206 0.00000 0.02279 0.02331 4.01437 R7 2.03010 -0.00033 0.00000 -0.00133 -0.00133 2.02877 R8 2.04577 -0.00601 0.00000 -0.01759 -0.01371 2.03206 R9 2.61175 0.00096 0.00000 0.00202 0.00153 2.61328 R10 2.04577 -0.00601 0.00000 -0.01759 -0.01371 2.03206 R11 2.03010 -0.00033 0.00000 -0.00133 -0.00133 2.02877 R12 2.61175 0.00096 0.00000 0.00195 0.00153 2.61328 R13 2.03523 -0.00032 0.00000 0.00052 0.00052 2.03575 R14 2.04577 -0.00601 0.00000 -0.01759 -0.01371 2.03206 R15 2.03010 -0.00033 0.00000 -0.00133 -0.00133 2.02877 R16 3.99106 0.00206 0.00000 0.02279 0.02331 4.01437 A1 2.08363 0.00015 0.00000 0.00149 0.00138 2.08501 A2 2.06338 0.00056 0.00000 0.00752 0.00521 2.06859 A3 2.01033 -0.00079 0.00000 -0.00802 -0.00456 2.00576 A4 2.11802 0.00062 0.00000 0.00242 0.00380 2.12182 A5 2.04983 -0.00027 0.00000 0.00233 0.00143 2.05126 A6 2.04983 -0.00027 0.00000 0.00222 0.00143 2.05126 A7 1.81272 -0.00023 0.00000 -0.00252 -0.00247 1.81025 A8 2.08363 0.00015 0.00000 0.00173 0.00138 2.08501 A9 2.06338 0.00056 0.00000 0.00732 0.00521 2.06859 A10 1.76053 0.00036 0.00000 0.00002 -0.00047 1.76005 A11 1.60409 0.00000 0.00000 0.00017 -0.00112 1.60297 A12 2.01033 -0.00079 0.00000 -0.00799 -0.00456 2.00576 A13 1.81272 -0.00023 0.00000 -0.00232 -0.00247 1.81025 A14 1.60409 0.00000 0.00000 -0.00013 -0.00112 1.60297 A15 1.76053 0.00036 0.00000 0.00025 -0.00047 1.76005 A16 2.06338 0.00056 0.00000 0.00752 0.00521 2.06859 A17 2.08363 0.00015 0.00000 0.00149 0.00138 2.08501 A18 2.01033 -0.00079 0.00000 -0.00802 -0.00456 2.00576 A19 2.11802 0.00062 0.00000 0.00242 0.00380 2.12182 A20 2.04983 -0.00027 0.00000 0.00233 0.00143 2.05126 A21 2.04983 -0.00027 0.00000 0.00222 0.00143 2.05126 A22 2.06338 0.00056 0.00000 0.00732 0.00521 2.06859 A23 2.08363 0.00015 0.00000 0.00173 0.00138 2.08501 A24 2.01033 -0.00079 0.00000 -0.00799 -0.00456 2.00576 A25 1.81272 -0.00023 0.00000 -0.00232 -0.00247 1.81025 A26 1.76053 0.00036 0.00000 0.00025 -0.00047 1.76005 A27 1.60409 0.00000 0.00000 -0.00013 -0.00112 1.60297 A28 1.81272 -0.00023 0.00000 -0.00252 -0.00247 1.81025 A29 1.60409 0.00000 0.00000 0.00017 -0.00112 1.60297 A30 1.76053 0.00036 0.00000 0.00002 -0.00047 1.76005 D1 3.05706 0.00049 0.00000 0.00202 0.00137 3.05843 D2 0.30614 0.00030 0.00000 -0.01835 -0.01851 0.28762 D3 -0.62700 0.00008 0.00000 0.00156 0.00402 -0.62298 D4 2.90526 -0.00011 0.00000 -0.01881 -0.01586 2.88940 D5 -1.11599 -0.00013 0.00000 -0.00479 -0.00302 -1.11901 D6 -3.05706 -0.00049 0.00000 -0.00389 -0.00137 -3.05843 D7 0.62700 -0.00008 0.00000 -0.00356 -0.00402 0.62298 D8 1.63494 0.00005 0.00000 0.01559 0.01686 1.65180 D9 -0.30614 -0.00030 0.00000 0.01649 0.01851 -0.28762 D10 -2.90526 0.00011 0.00000 0.01683 0.01586 -2.88940 D11 0.00000 0.00000 0.00000 0.00227 0.00000 0.00000 D12 2.08929 0.00054 0.00000 0.00968 0.00466 2.09396 D13 -2.16758 -0.00023 0.00000 0.00145 -0.00034 -2.16792 D14 2.16758 0.00023 0.00000 0.00318 0.00034 2.16792 D15 -2.02631 0.00077 0.00000 0.01059 0.00500 -2.02131 D16 0.00000 0.00000 0.00000 0.00236 0.00000 0.00000 D17 -2.08929 -0.00054 0.00000 -0.00498 -0.00466 -2.09396 D18 0.00000 0.00000 0.00000 0.00243 0.00000 0.00000 D19 2.02631 -0.00077 0.00000 -0.00580 -0.00500 2.02131 D20 1.11599 0.00013 0.00000 0.00262 0.00302 1.11901 D21 -1.63494 -0.00005 0.00000 -0.01774 -0.01686 -1.65180 D22 -0.62700 0.00008 0.00000 0.00156 0.00402 -0.62298 D23 2.90526 -0.00011 0.00000 -0.01881 -0.01586 2.88940 D24 3.05706 0.00049 0.00000 0.00202 0.00137 3.05843 D25 0.30614 0.00030 0.00000 -0.01835 -0.01851 0.28762 D26 0.62700 -0.00008 0.00000 -0.00356 -0.00402 0.62298 D27 -3.05706 -0.00049 0.00000 -0.00389 -0.00137 -3.05843 D28 -2.90526 0.00011 0.00000 0.01683 0.01586 -2.88940 D29 -0.30614 -0.00030 0.00000 0.01649 0.01851 -0.28762 D30 1.11599 0.00013 0.00000 0.00262 0.00302 1.11901 D31 -1.63494 -0.00005 0.00000 -0.01774 -0.01686 -1.65180 D32 0.00000 0.00000 0.00000 0.00227 0.00000 0.00000 D33 -2.08929 -0.00054 0.00000 -0.00498 -0.00466 -2.09396 D34 2.16758 0.00023 0.00000 0.00318 0.00034 2.16792 D35 -2.16758 -0.00023 0.00000 0.00145 -0.00034 -2.16792 D36 2.02631 -0.00077 0.00000 -0.00580 -0.00500 2.02131 D37 0.00000 0.00000 0.00000 0.00236 0.00000 0.00000 D38 2.08929 0.00054 0.00000 0.00968 0.00466 2.09396 D39 0.00000 0.00000 0.00000 0.00243 0.00000 0.00000 D40 -2.02631 0.00077 0.00000 0.01059 0.00500 -2.02131 D41 -1.11599 -0.00013 0.00000 -0.00479 -0.00302 -1.11901 D42 1.63494 0.00005 0.00000 0.01559 0.01686 1.65180 Item Value Threshold Converged? Maximum Force 0.006009 0.000450 NO RMS Force 0.001381 0.000300 NO Maximum Displacement 0.031629 0.001800 NO RMS Displacement 0.007747 0.001200 NO Predicted change in Energy=-2.892223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089840 -0.579497 0.227234 2 6 0 0.095552 0.343701 1.240009 3 6 0 1.184133 0.276904 2.090250 4 6 0 0.903252 -1.556823 3.125260 5 6 0 -0.272061 -2.056260 2.594619 6 6 0 -0.370721 -2.413224 1.262245 7 1 0 -0.985176 -0.542082 -0.363989 8 1 0 -0.768133 0.891113 1.578979 9 1 0 -1.186831 -1.842358 3.121832 10 1 0 0.485508 -2.854321 0.784106 11 1 0 -1.319466 -2.724496 0.867831 12 1 0 0.775535 -0.960882 -0.284608 13 1 0 1.255132 0.963917 2.912163 14 1 0 2.127217 -0.052242 1.692047 15 1 0 1.837189 -1.945682 2.760761 16 1 0 0.920841 -1.218496 4.143983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382888 0.000000 3 C 2.413971 1.382888 0.000000 4 C 3.215580 2.796166 2.124311 0.000000 5 C 2.796166 2.780274 2.796166 1.382888 0.000000 6 C 2.124311 2.796166 3.215580 2.413971 1.382888 7 H 1.073578 2.127297 3.376377 4.095207 3.399210 8 H 2.109500 1.077270 2.109500 3.343187 3.156678 9 H 3.343187 3.156678 3.343187 2.109500 1.077270 10 H 2.411629 3.253807 3.463908 2.709062 2.118672 11 H 2.554088 3.399210 4.095207 3.376377 2.127297 12 H 1.075319 2.118672 2.709062 3.463908 3.253807 13 H 3.376377 2.127297 1.073578 2.554088 3.399210 14 H 2.709062 2.118672 1.075319 2.411629 3.253807 15 H 3.463908 3.253807 2.411629 1.075319 2.118672 16 H 4.095207 3.399210 2.554088 1.073578 2.127297 6 7 8 9 10 6 C 0.000000 7 H 2.554088 0.000000 8 H 3.343187 2.424104 0.000000 9 H 2.109500 3.725899 3.166632 0.000000 10 H 1.075319 2.971108 4.028860 3.047253 0.000000 11 H 1.073578 2.528252 3.725899 2.424104 1.811573 12 H 2.411629 1.811573 3.047253 4.028860 2.193485 13 H 4.095207 4.245019 2.424104 3.725899 4.438456 14 H 3.463908 3.762208 3.047253 4.028860 3.372122 15 H 2.709062 4.438456 4.028860 3.047253 2.561217 16 H 3.376377 4.940875 3.725899 2.424104 3.762208 11 12 13 14 15 11 H 0.000000 12 H 2.971108 0.000000 13 H 4.940875 3.762208 0.000000 14 H 4.438456 2.561217 1.811573 0.000000 15 H 3.762208 3.372122 2.971108 2.193485 0.000000 16 H 4.245019 4.438456 2.528252 2.971108 1.811573 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 1.206986 1.062155 0.177862 2 6 0 0.000000 1.390137 -0.412047 3 6 0 -1.206986 1.062155 0.177862 4 6 0 -1.206986 -1.062155 0.177862 5 6 0 0.000000 -1.390137 -0.412047 6 6 0 1.206986 -1.062155 0.177862 7 1 0 2.122509 1.264126 -0.345200 8 1 0 0.000000 1.583316 -1.471855 9 1 0 0.000000 -1.583316 -1.471855 10 1 0 1.280608 -1.096743 1.250099 11 1 0 2.122509 -1.264126 -0.345200 12 1 0 1.280608 1.096743 1.250099 13 1 0 -2.122509 1.264126 -0.345200 14 1 0 -1.280608 1.096743 1.250099 15 1 0 -1.280608 -1.096743 1.250099 16 1 0 -2.122509 -1.264126 -0.345200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352264 3.7824739 2.3886467 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 229.0418746614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602685904 A.U. after 9 cycles Convg = 0.4938D-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 0.001259451 0.001382807 0.000512503 2 6 -0.000344880 0.000627461 -0.000052598 3 6 -0.000377400 0.000282469 -0.001881174 4 6 -0.000671059 -0.001634684 -0.000799075 5 6 -0.000482829 -0.000273138 0.000455727 6 6 0.000965792 -0.000534346 0.001594602 7 1 0.000226826 0.000288179 -0.000808697 8 1 0.000198933 -0.001212777 0.000421461 9 1 0.000523121 0.000903683 -0.000773132 10 1 -0.000826391 0.000573798 -0.000398965 11 1 0.000048917 -0.000873297 -0.000153125 12 1 -0.000979881 -0.000428261 0.000166627 13 1 0.000651325 0.000573539 -0.000187923 14 1 -0.000409416 -0.000044778 0.001000856 15 1 -0.000255926 0.000957281 0.000435264 16 1 0.000473417 -0.000587936 0.000467649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881174 RMS 0.000754022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000850684 RMS 0.000364097 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 11 12 13 14 15 Eigenvalues --- 0.00584 0.01373 0.01388 0.01980 0.02898 Eigenvalues --- 0.04002 0.04117 0.05296 0.05334 0.06073 Eigenvalues --- 0.06240 0.06428 0.06650 0.06696 0.06749 Eigenvalues --- 0.07882 0.08162 0.08206 0.08284 0.08666 Eigenvalues --- 0.09861 0.09863 0.14956 0.14981 0.15389 Eigenvalues --- 0.16001 0.19296 0.29137 0.34431 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.36380 0.38565 0.38576 0.40624 Eigenvalues --- 0.42207 0.473681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01086 0.00928 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00879 0.01086 -0.00928 A10 A11 A12 A13 A14 1 -0.01007 0.01346 0.00119 0.00879 -0.01346 A15 A16 A17 A18 A19 1 0.01007 0.00928 -0.01086 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00443 -0.00443 -0.00928 0.01086 0.00119 A25 A26 A27 A28 A29 1 0.00879 0.01007 -0.01346 -0.00879 0.01346 A30 D1 D2 D3 D4 1 -0.01007 -0.08385 -0.08295 -0.08972 -0.08882 D5 D6 D7 D8 D9 1 -0.09732 -0.08385 -0.08972 -0.09642 -0.08295 D10 D11 D12 D13 D14 1 -0.08882 0.20358 0.21079 0.20779 0.20779 D15 D16 D17 D18 D19 1 0.21500 0.21199 0.21079 0.21800 0.21500 D20 D21 D22 D23 D24 1 -0.09732 -0.09642 -0.08972 -0.08882 -0.08385 D25 D26 D27 D28 D29 1 -0.08295 -0.08972 -0.08385 -0.08882 -0.08295 D30 D31 D32 D33 D34 1 -0.09732 -0.09642 0.20358 0.21079 0.20779 D35 D36 D37 D38 D39 1 0.20779 0.21500 0.21199 0.21079 0.21800 D40 D41 D42 1 0.21500 -0.09732 -0.09642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05282 0.00300 0.00000 0.00584 2 R2 0.00410 0.00000 0.00002 0.01373 3 R3 0.00301 0.00000 0.00000 0.01388 4 R4 -0.05282 -0.00300 0.00000 0.01980 5 R5 0.00000 0.00000 0.00070 0.02898 6 R6 0.58341 0.00000 0.00000 0.04002 7 R7 -0.00410 0.00000 0.00000 0.04117 8 R8 -0.00301 0.00000 0.00000 0.05296 9 R9 -0.05282 0.00300 0.00000 0.05334 10 R10 -0.00301 0.00000 -0.00021 0.06073 11 R11 -0.00410 0.00000 0.00000 0.06240 12 R12 0.05282 -0.00300 0.00000 0.06428 13 R13 0.00000 0.00000 0.00000 0.06650 14 R14 0.00301 0.00000 0.00103 0.06696 15 R15 0.00410 0.00000 0.00000 0.06749 16 R16 -0.58341 0.00000 0.00000 0.07882 17 A1 -0.04472 -0.01086 0.00129 0.08162 18 A2 -0.01525 0.00928 0.00000 0.08206 19 A3 -0.02153 -0.00119 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08666 21 A5 -0.00665 0.00443 -0.00047 0.09861 22 A6 0.00665 -0.00443 0.00000 0.09863 23 A7 -0.10997 -0.00879 0.00000 0.14956 24 A8 0.04472 0.01086 0.00000 0.14981 25 A9 0.01525 -0.00928 -0.00098 0.15389 26 A10 -0.04327 -0.01007 0.00000 0.16001 27 A11 -0.00021 0.01346 0.00000 0.19296 28 A12 0.02153 0.00119 0.00022 0.29137 29 A13 -0.10997 0.00879 0.00074 0.34431 30 A14 -0.00021 -0.01346 0.00000 0.34435 31 A15 -0.04327 0.01007 0.00000 0.34435 32 A16 0.01525 0.00928 0.00000 0.34435 33 A17 0.04472 -0.01086 0.00000 0.34440 34 A18 0.02153 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00665 0.00443 0.00000 0.34599 37 A21 -0.00665 -0.00443 -0.00104 0.36380 38 A22 -0.01525 -0.00928 -0.00127 0.38565 39 A23 -0.04472 0.01086 0.00000 0.38576 40 A24 -0.02153 0.00119 0.00000 0.40624 41 A25 0.10997 0.00879 0.00000 0.42207 42 A26 0.04327 0.01007 -0.00198 0.47368 43 A27 0.00021 -0.01346 0.000001000.00000 44 A28 0.10997 -0.00879 0.000001000.00000 45 A29 0.00021 0.01346 0.000001000.00000 46 A30 0.04327 -0.01007 0.000001000.00000 47 D1 0.16469 -0.08385 0.000001000.00000 48 D2 0.16334 -0.08295 0.000001000.00000 49 D3 -0.00500 -0.08972 0.000001000.00000 50 D4 -0.00635 -0.08882 0.000001000.00000 51 D5 0.05533 -0.09732 0.000001000.00000 52 D6 0.16469 -0.08385 0.000001000.00000 53 D7 -0.00500 -0.08972 0.000001000.00000 54 D8 0.05398 -0.09642 0.000001000.00000 55 D9 0.16334 -0.08295 0.000001000.00000 56 D10 -0.00635 -0.08882 0.000001000.00000 57 D11 0.00000 0.20358 0.000001000.00000 58 D12 -0.00370 0.21079 0.000001000.00000 59 D13 0.01279 0.20779 0.000001000.00000 60 D14 -0.01279 0.20779 0.000001000.00000 61 D15 -0.01649 0.21500 0.000001000.00000 62 D16 0.00000 0.21199 0.000001000.00000 63 D17 0.00370 0.21079 0.000001000.00000 64 D18 0.00000 0.21800 0.000001000.00000 65 D19 0.01649 0.21500 0.000001000.00000 66 D20 -0.05533 -0.09732 0.000001000.00000 67 D21 -0.05398 -0.09642 0.000001000.00000 68 D22 0.00500 -0.08972 0.000001000.00000 69 D23 0.00635 -0.08882 0.000001000.00000 70 D24 -0.16469 -0.08385 0.000001000.00000 71 D25 -0.16334 -0.08295 0.000001000.00000 72 D26 0.00500 -0.08972 0.000001000.00000 73 D27 -0.16469 -0.08385 0.000001000.00000 74 D28 0.00635 -0.08882 0.000001000.00000 75 D29 -0.16334 -0.08295 0.000001000.00000 76 D30 0.05533 -0.09732 0.000001000.00000 77 D31 0.05398 -0.09642 0.000001000.00000 78 D32 0.00000 0.20358 0.000001000.00000 79 D33 -0.00370 0.21079 0.000001000.00000 80 D34 0.01279 0.20779 0.000001000.00000 81 D35 -0.01279 0.20779 0.000001000.00000 82 D36 -0.01649 0.21500 0.000001000.00000 83 D37 0.00000 0.21199 0.000001000.00000 84 D38 0.00370 0.21079 0.000001000.00000 85 D39 0.00000 0.21800 0.000001000.00000 86 D40 0.01649 0.21500 0.000001000.00000 87 D41 -0.05533 -0.09732 0.000001000.00000 88 D42 -0.05398 -0.09642 0.000001000.00000 RFO step: Lambda0=5.844029195D-03 Lambda=-7.95920978D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471056 RMS(Int)= 0.00001407 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61328 -0.00060 0.00000 -0.00099 -0.00229 2.61099 R2 2.02877 0.00027 0.00000 0.00067 0.00067 2.02944 R3 2.03206 -0.00072 0.00000 -0.00196 0.00826 2.04032 R4 2.61328 -0.00060 0.00000 -0.00117 -0.00229 2.61099 R5 2.03575 -0.00064 0.00000 -0.00095 -0.00096 2.03479 R6 4.01437 0.00085 0.00000 0.00448 0.00583 4.02019 R7 2.02877 0.00027 0.00000 0.00067 0.00067 2.02944 R8 2.03206 -0.00072 0.00000 -0.00196 0.00826 2.04032 R9 2.61328 -0.00060 0.00000 -0.00099 -0.00229 2.61099 R10 2.03206 -0.00072 0.00000 -0.00196 0.00826 2.04032 R11 2.02877 0.00027 0.00000 0.00067 0.00067 2.02944 R12 2.61328 -0.00060 0.00000 -0.00117 -0.00229 2.61099 R13 2.03575 -0.00064 0.00000 -0.00095 -0.00096 2.03479 R14 2.03206 -0.00072 0.00000 -0.00196 0.00826 2.04032 R15 2.02877 0.00027 0.00000 0.00067 0.00067 2.02944 R16 4.01437 0.00085 0.00000 0.00448 0.00583 4.02019 A1 2.08501 -0.00005 0.00000 0.00081 0.00053 2.08554 A2 2.06859 0.00040 0.00000 0.00481 -0.00132 2.06727 A3 2.00576 -0.00034 0.00000 -0.00371 0.00535 2.01111 A4 2.12182 0.00011 0.00000 -0.00262 0.00117 2.12299 A5 2.05126 -0.00007 0.00000 0.00162 -0.00054 2.05072 A6 2.05126 -0.00007 0.00000 0.00136 -0.00054 2.05072 A7 1.81025 -0.00003 0.00000 -0.00236 -0.00227 1.80798 A8 2.08501 -0.00005 0.00000 0.00144 0.00053 2.08554 A9 2.06859 0.00040 0.00000 0.00426 -0.00132 2.06727 A10 1.76005 0.00033 0.00000 -0.00023 -0.00152 1.75853 A11 1.60297 -0.00034 0.00000 -0.00155 -0.00491 1.59806 A12 2.00576 -0.00034 0.00000 -0.00364 0.00535 2.01111 A13 1.81025 -0.00003 0.00000 -0.00185 -0.00227 1.80798 A14 1.60297 -0.00034 0.00000 -0.00234 -0.00491 1.59806 A15 1.76005 0.00033 0.00000 0.00036 -0.00152 1.75853 A16 2.06859 0.00040 0.00000 0.00481 -0.00132 2.06727 A17 2.08501 -0.00005 0.00000 0.00081 0.00053 2.08554 A18 2.00576 -0.00034 0.00000 -0.00371 0.00535 2.01111 A19 2.12182 0.00011 0.00000 -0.00262 0.00117 2.12299 A20 2.05126 -0.00007 0.00000 0.00162 -0.00054 2.05072 A21 2.05126 -0.00007 0.00000 0.00136 -0.00054 2.05072 A22 2.06859 0.00040 0.00000 0.00426 -0.00132 2.06727 A23 2.08501 -0.00005 0.00000 0.00144 0.00053 2.08554 A24 2.00576 -0.00034 0.00000 -0.00364 0.00535 2.01111 A25 1.81025 -0.00003 0.00000 -0.00185 -0.00227 1.80798 A26 1.76005 0.00033 0.00000 0.00036 -0.00152 1.75853 A27 1.60297 -0.00034 0.00000 -0.00234 -0.00491 1.59806 A28 1.81025 -0.00003 0.00000 -0.00236 -0.00227 1.80798 A29 1.60297 -0.00034 0.00000 -0.00155 -0.00491 1.59806 A30 1.76005 0.00033 0.00000 -0.00023 -0.00152 1.75853 D1 3.05843 0.00036 0.00000 0.00261 0.00089 3.05932 D2 0.28762 0.00049 0.00000 0.00119 0.00076 0.28839 D3 -0.62298 0.00028 0.00000 0.00531 0.01172 -0.61126 D4 2.88940 0.00041 0.00000 0.00389 0.01160 2.90100 D5 -1.11901 0.00000 0.00000 -0.00878 -0.00411 -1.12312 D6 -3.05843 -0.00036 0.00000 -0.00753 -0.00089 -3.05932 D7 0.62298 -0.00028 0.00000 -0.01058 -0.01172 0.61126 D8 1.65180 -0.00013 0.00000 -0.00731 -0.00399 1.64781 D9 -0.28762 -0.00049 0.00000 -0.00606 -0.00076 -0.28839 D10 -2.88940 -0.00041 0.00000 -0.00910 -0.01160 -2.90100 D11 0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 D12 2.09396 0.00032 0.00000 0.00996 -0.00323 2.09073 D13 -2.16792 -0.00007 0.00000 0.00567 0.00096 -2.16697 D14 2.16792 0.00007 0.00000 0.00653 -0.00096 2.16697 D15 -2.02131 0.00039 0.00000 0.01052 -0.00418 -2.02549 D16 0.00000 0.00000 0.00000 0.00622 0.00000 0.00000 D17 -2.09396 -0.00032 0.00000 0.00241 0.00323 -2.09073 D18 0.00000 0.00000 0.00000 0.00640 0.00000 0.00000 D19 2.02131 -0.00039 0.00000 0.00210 0.00418 2.02549 D20 1.11901 0.00000 0.00000 0.00307 0.00411 1.12312 D21 -1.65180 0.00013 0.00000 0.00165 0.00399 -1.64781 D22 -0.62298 0.00028 0.00000 0.00531 0.01172 -0.61126 D23 2.88940 0.00041 0.00000 0.00389 0.01160 2.90100 D24 3.05843 0.00036 0.00000 0.00261 0.00089 3.05932 D25 0.28762 0.00049 0.00000 0.00119 0.00076 0.28839 D26 0.62298 -0.00028 0.00000 -0.01058 -0.01172 0.61126 D27 -3.05843 -0.00036 0.00000 -0.00753 -0.00089 -3.05932 D28 -2.88940 -0.00041 0.00000 -0.00910 -0.01160 -2.90100 D29 -0.28762 -0.00049 0.00000 -0.00606 -0.00076 -0.28839 D30 1.11901 0.00000 0.00000 0.00307 0.00411 1.12312 D31 -1.65180 0.00013 0.00000 0.00165 0.00399 -1.64781 D32 0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 D33 -2.09396 -0.00032 0.00000 0.00241 0.00323 -2.09073 D34 2.16792 0.00007 0.00000 0.00653 -0.00096 2.16697 D35 -2.16792 -0.00007 0.00000 0.00567 0.00096 -2.16697 D36 2.02131 -0.00039 0.00000 0.00210 0.00418 2.02549 D37 0.00000 0.00000 0.00000 0.00622 0.00000 0.00000 D38 2.09396 0.00032 0.00000 0.00996 -0.00323 2.09073 D39 0.00000 0.00000 0.00000 0.00640 0.00000 0.00000 D40 -2.02131 0.00039 0.00000 0.01052 -0.00418 -2.02549 D41 -1.11901 0.00000 0.00000 -0.00878 -0.00411 -1.12312 D42 1.65180 -0.00013 0.00000 -0.00731 -0.00399 1.64781 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.013048 0.001800 NO RMS Displacement 0.003783 0.001200 NO Predicted change in Energy= 8.834279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091231 -0.577100 0.227939 2 6 0 0.093068 0.343116 1.241977 3 6 0 1.182044 0.278833 2.089935 4 6 0 0.900756 -1.557557 3.126448 5 6 0 -0.274072 -2.053751 2.594840 6 6 0 -0.372519 -2.413489 1.264453 7 1 0 -0.987586 -0.540839 -0.362455 8 1 0 -0.771583 0.886400 1.583505 9 1 0 -1.188502 -1.835453 3.119800 10 1 0 0.490334 -2.850556 0.784671 11 1 0 -1.321879 -2.723265 0.869372 12 1 0 0.779406 -0.963354 -0.280523 13 1 0 1.252349 0.964910 2.913153 14 1 0 2.126529 -0.057779 1.689466 15 1 0 1.837457 -1.944981 2.754660 16 1 0 0.918056 -1.217516 4.144979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381678 0.000000 3 C 2.412649 1.381678 0.000000 4 C 3.216627 2.795738 2.127395 0.000000 5 C 2.795738 2.776690 2.795738 1.381678 0.000000 6 C 2.127395 2.795738 3.216627 2.412649 1.381678 7 H 1.073933 2.126826 3.375407 4.095362 3.397587 8 H 2.107669 1.076764 2.107669 3.339209 3.148778 9 H 3.339209 3.148778 3.339209 2.107669 1.076764 10 H 2.411799 3.250614 3.460528 2.706328 2.120360 11 H 2.555769 3.397587 4.095362 3.375407 2.126826 12 H 1.079692 2.120360 2.706328 3.460528 3.250614 13 H 3.375407 2.126826 1.073933 2.555769 3.397587 14 H 2.706328 2.120360 1.079692 2.411799 3.250614 15 H 3.460528 3.250614 2.411799 1.079692 2.120360 16 H 4.095362 3.397587 2.555769 1.073933 2.126826 6 7 8 9 10 6 C 0.000000 7 H 2.555769 0.000000 8 H 3.339209 2.422896 0.000000 9 H 2.107669 3.720549 3.153174 0.000000 10 H 1.079692 2.972363 4.024352 3.049877 0.000000 11 H 1.073933 2.528266 3.720549 2.422896 1.818651 12 H 2.411799 1.818651 3.049877 4.024352 2.186260 13 H 4.095362 4.244313 2.422896 3.720549 4.434962 14 H 3.460528 3.760510 3.049877 4.024352 3.360863 15 H 2.706328 4.434962 4.024352 3.049877 2.552580 16 H 3.375407 4.940275 3.720549 2.422896 3.760510 11 12 13 14 15 11 H 0.000000 12 H 2.972363 0.000000 13 H 4.940275 3.760510 0.000000 14 H 4.434962 2.552580 1.818651 0.000000 15 H 3.760510 3.360863 2.972363 2.186260 0.000000 16 H 4.244313 4.434962 2.528266 2.972363 1.818651 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 1.206325 1.063698 0.177640 2 6 0 0.000000 1.388345 -0.412631 3 6 0 -1.206325 1.063698 0.177640 4 6 0 -1.206325 -1.063698 0.177640 5 6 0 0.000000 -1.388345 -0.412631 6 6 0 1.206325 -1.063698 0.177640 7 1 0 2.122156 1.264133 -0.346202 8 1 0 0.000000 1.576587 -1.472812 9 1 0 0.000000 -1.576587 -1.472812 10 1 0 1.276290 -1.093130 1.254660 11 1 0 2.122156 -1.264133 -0.346202 12 1 0 1.276290 1.093130 1.254660 13 1 0 -2.122156 1.264133 -0.346202 14 1 0 -1.276290 1.093130 1.254660 15 1 0 -1.276290 -1.093130 1.254660 16 1 0 -2.122156 -1.264133 -0.346202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378742 3.7817588 2.3904990 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 229.0574008720 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) = -231.602616329 A.U. after 9 cycles Convg = 0.2252D-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 0.003483811 -0.000529395 -0.001018133 2 6 -0.000600415 0.001202829 -0.000142346 3 6 0.002570794 -0.001143152 -0.002353299 4 6 0.002438648 -0.002005868 -0.001866356 5 6 -0.000872332 -0.000572381 0.000859636 6 6 0.003351665 -0.001392112 -0.000531190 7 1 0.000791874 0.000140818 -0.000918639 8 1 -0.000045592 -0.000739354 0.000371047 9 1 0.000172582 0.000684993 -0.000432897 10 1 -0.003876236 0.001247069 0.001021147 11 1 0.000613681 -0.001022513 -0.000262020 12 1 -0.003893804 0.001132376 0.001085883 13 1 0.001046358 0.000311890 -0.000546489 14 1 -0.003033384 0.001710775 0.002344132 15 1 -0.003015816 0.001825467 0.002279396 16 1 0.000868165 -0.000851441 0.000110129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003893804 RMS 0.001678906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004056346 RMS 0.000937252 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 11 12 13 14 15 16 Eigenvalues --- 0.00584 0.01393 0.01545 0.01981 0.02179 Eigenvalues --- 0.04008 0.04102 0.05286 0.05350 0.06085 Eigenvalues --- 0.06174 0.06260 0.06420 0.06630 0.06738 Eigenvalues --- 0.07883 0.07947 0.08202 0.08285 0.08674 Eigenvalues --- 0.09836 0.09998 0.14959 0.14983 0.15227 Eigenvalues --- 0.15964 0.19290 0.27965 0.34408 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.37005 0.38581 0.38972 0.40623 Eigenvalues --- 0.42215 0.459661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01090 0.00936 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00442 -0.00442 -0.00882 0.01090 -0.00936 A10 A11 A12 A13 A14 1 -0.01011 0.01348 0.00119 0.00882 -0.01348 A15 A16 A17 A18 A19 1 0.01011 0.00936 -0.01090 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00442 -0.00442 -0.00936 0.01090 0.00119 A25 A26 A27 A28 A29 1 0.00882 0.01011 -0.01348 -0.00882 0.01348 A30 D1 D2 D3 D4 1 -0.01011 -0.08376 -0.08287 -0.08964 -0.08875 D5 D6 D7 D8 D9 1 -0.09730 -0.08376 -0.08964 -0.09641 -0.08287 D10 D11 D12 D13 D14 1 -0.08875 0.20350 0.21079 0.20779 0.20779 D15 D16 D17 D18 D19 1 0.21508 0.21207 0.21079 0.21808 0.21508 D20 D21 D22 D23 D24 1 -0.09730 -0.09641 -0.08964 -0.08875 -0.08376 D25 D26 D27 D28 D29 1 -0.08287 -0.08964 -0.08376 -0.08875 -0.08287 D30 D31 D32 D33 D34 1 -0.09730 -0.09641 0.20350 0.21079 0.20779 D35 D36 D37 D38 D39 1 0.20779 0.21508 0.21207 0.21079 0.21808 D40 D41 D42 1 0.21508 -0.09730 -0.09641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05284 0.00300 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01393 3 R3 0.00301 0.00000 0.00062 0.01545 4 R4 -0.05284 -0.00300 0.00000 0.01981 5 R5 0.00000 0.00000 -0.00005 0.02179 6 R6 0.58333 0.00000 0.00000 0.04008 7 R7 -0.00410 0.00000 0.00000 0.04102 8 R8 -0.00301 0.00000 0.00000 0.05286 9 R9 -0.05284 0.00300 0.00000 0.05350 10 R10 -0.00301 0.00000 -0.00022 0.06085 11 R11 -0.00410 0.00000 -0.00191 0.06174 12 R12 0.05284 -0.00300 0.00000 0.06260 13 R13 0.00000 0.00000 0.00000 0.06420 14 R14 0.00301 0.00000 0.00000 0.06630 15 R15 0.00410 0.00000 0.00000 0.06738 16 R16 -0.58333 0.00000 0.00000 0.07883 17 A1 -0.04427 -0.01090 0.00108 0.07947 18 A2 -0.01459 0.00936 0.00000 0.08202 19 A3 -0.02119 -0.00119 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08674 21 A5 -0.00670 0.00442 0.00000 0.09836 22 A6 0.00670 -0.00442 0.00028 0.09998 23 A7 -0.11003 -0.00882 0.00000 0.14959 24 A8 0.04427 0.01090 0.00000 0.14983 25 A9 0.01459 -0.00936 -0.00108 0.15227 26 A10 -0.04319 -0.01011 0.00000 0.15964 27 A11 -0.00039 0.01348 0.00000 0.19290 28 A12 0.02119 0.00119 -0.00029 0.27965 29 A13 -0.11003 0.00882 0.00132 0.34408 30 A14 -0.00039 -0.01348 0.00000 0.34435 31 A15 -0.04319 0.01011 0.00000 0.34435 32 A16 0.01459 0.00936 0.00000 0.34435 33 A17 0.04427 -0.01090 0.00000 0.34440 34 A18 0.02119 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00670 0.00442 0.00000 0.34599 37 A21 -0.00670 -0.00442 0.00439 0.37005 38 A22 -0.01459 -0.00936 0.00000 0.38581 39 A23 -0.04427 0.01090 -0.00705 0.38972 40 A24 -0.02119 0.00119 0.00000 0.40623 41 A25 0.11003 0.00882 0.00000 0.42215 42 A26 0.04319 0.01011 0.00005 0.45966 43 A27 0.00039 -0.01348 0.000001000.00000 44 A28 0.11003 -0.00882 0.000001000.00000 45 A29 0.00039 0.01348 0.000001000.00000 46 A30 0.04319 -0.01011 0.000001000.00000 47 D1 0.16486 -0.08376 0.000001000.00000 48 D2 0.16350 -0.08287 0.000001000.00000 49 D3 -0.00500 -0.08964 0.000001000.00000 50 D4 -0.00635 -0.08875 0.000001000.00000 51 D5 0.05539 -0.09730 0.000001000.00000 52 D6 0.16486 -0.08376 0.000001000.00000 53 D7 -0.00500 -0.08964 0.000001000.00000 54 D8 0.05403 -0.09641 0.000001000.00000 55 D9 0.16350 -0.08287 0.000001000.00000 56 D10 -0.00635 -0.08875 0.000001000.00000 57 D11 0.00000 0.20350 0.000001000.00000 58 D12 -0.00359 0.21079 0.000001000.00000 59 D13 0.01273 0.20779 0.000001000.00000 60 D14 -0.01273 0.20779 0.000001000.00000 61 D15 -0.01632 0.21508 0.000001000.00000 62 D16 0.00000 0.21207 0.000001000.00000 63 D17 0.00359 0.21079 0.000001000.00000 64 D18 0.00000 0.21808 0.000001000.00000 65 D19 0.01632 0.21508 0.000001000.00000 66 D20 -0.05539 -0.09730 0.000001000.00000 67 D21 -0.05403 -0.09641 0.000001000.00000 68 D22 0.00500 -0.08964 0.000001000.00000 69 D23 0.00635 -0.08875 0.000001000.00000 70 D24 -0.16486 -0.08376 0.000001000.00000 71 D25 -0.16350 -0.08287 0.000001000.00000 72 D26 0.00500 -0.08964 0.000001000.00000 73 D27 -0.16486 -0.08376 0.000001000.00000 74 D28 0.00635 -0.08875 0.000001000.00000 75 D29 -0.16350 -0.08287 0.000001000.00000 76 D30 0.05539 -0.09730 0.000001000.00000 77 D31 0.05403 -0.09641 0.000001000.00000 78 D32 0.00000 0.20350 0.000001000.00000 79 D33 -0.00359 0.21079 0.000001000.00000 80 D34 0.01273 0.20779 0.000001000.00000 81 D35 -0.01273 0.20779 0.000001000.00000 82 D36 -0.01632 0.21508 0.000001000.00000 83 D37 0.00000 0.21207 0.000001000.00000 84 D38 0.00359 0.21079 0.000001000.00000 85 D39 0.00000 0.21808 0.000001000.00000 86 D40 0.01632 0.21508 0.000001000.00000 87 D41 -0.05539 -0.09730 0.000001000.00000 88 D42 -0.05403 -0.09641 0.000001000.00000 RFO step: Lambda0=5.842989754D-03 Lambda=-2.92135625D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00736210 RMS(Int)= 0.00003651 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 0.00036 0.00000 -0.00001 -0.00195 2.60904 R2 2.02944 -0.00015 0.00000 -0.00032 -0.00032 2.02912 R3 2.04032 -0.00406 0.00000 -0.01049 0.00490 2.04522 R4 2.61099 0.00036 0.00000 -0.00027 -0.00195 2.60904 R5 2.03479 -0.00022 0.00000 -0.00004 -0.00006 2.03473 R6 4.02019 0.00121 0.00000 0.01860 0.02062 4.04082 R7 2.02944 -0.00015 0.00000 -0.00032 -0.00032 2.02912 R8 2.04032 -0.00406 0.00000 -0.01049 0.00490 2.04522 R9 2.61099 0.00036 0.00000 -0.00001 -0.00195 2.60904 R10 2.04032 -0.00406 0.00000 -0.01049 0.00490 2.04522 R11 2.02944 -0.00015 0.00000 -0.00032 -0.00032 2.02912 R12 2.61099 0.00036 0.00000 -0.00027 -0.00195 2.60904 R13 2.03479 -0.00022 0.00000 -0.00004 -0.00006 2.03473 R14 2.04032 -0.00406 0.00000 -0.01049 0.00490 2.04522 R15 2.02944 -0.00015 0.00000 -0.00032 -0.00032 2.02912 R16 4.02019 0.00121 0.00000 0.01860 0.02062 4.04082 A1 2.08554 0.00005 0.00000 0.00195 0.00153 2.08708 A2 2.06727 0.00045 0.00000 0.00709 -0.00213 2.06514 A3 2.01111 -0.00067 0.00000 -0.00641 0.00707 2.01818 A4 2.12299 0.00008 0.00000 -0.00282 0.00288 2.12588 A5 2.05072 -0.00006 0.00000 0.00253 -0.00073 2.04999 A6 2.05072 -0.00006 0.00000 0.00214 -0.00073 2.04999 A7 1.80798 -0.00005 0.00000 -0.00422 -0.00409 1.80389 A8 2.08554 0.00005 0.00000 0.00290 0.00153 2.08708 A9 2.06727 0.00045 0.00000 0.00627 -0.00213 2.06514 A10 1.75853 0.00033 0.00000 -0.00079 -0.00270 1.75583 A11 1.59806 0.00001 0.00000 -0.00088 -0.00586 1.59220 A12 2.01111 -0.00067 0.00000 -0.00631 0.00707 2.01818 A13 1.80798 -0.00005 0.00000 -0.00345 -0.00409 1.80389 A14 1.59806 0.00001 0.00000 -0.00206 -0.00586 1.59220 A15 1.75853 0.00033 0.00000 0.00010 -0.00270 1.75583 A16 2.06727 0.00045 0.00000 0.00709 -0.00213 2.06514 A17 2.08554 0.00005 0.00000 0.00195 0.00153 2.08708 A18 2.01111 -0.00067 0.00000 -0.00641 0.00707 2.01818 A19 2.12299 0.00008 0.00000 -0.00282 0.00288 2.12588 A20 2.05072 -0.00006 0.00000 0.00253 -0.00073 2.04999 A21 2.05072 -0.00006 0.00000 0.00214 -0.00073 2.04999 A22 2.06727 0.00045 0.00000 0.00627 -0.00213 2.06514 A23 2.08554 0.00005 0.00000 0.00290 0.00153 2.08708 A24 2.01111 -0.00067 0.00000 -0.00631 0.00707 2.01818 A25 1.80798 -0.00005 0.00000 -0.00345 -0.00409 1.80389 A26 1.75853 0.00033 0.00000 0.00010 -0.00270 1.75583 A27 1.59806 0.00001 0.00000 -0.00206 -0.00586 1.59220 A28 1.80798 -0.00005 0.00000 -0.00422 -0.00409 1.80389 A29 1.59806 0.00001 0.00000 -0.00088 -0.00586 1.59220 A30 1.75853 0.00033 0.00000 -0.00079 -0.00270 1.75583 D1 3.05932 0.00045 0.00000 0.00403 0.00150 3.06081 D2 0.28839 0.00055 0.00000 -0.00205 -0.00268 0.28570 D3 -0.61126 -0.00007 0.00000 0.00750 0.01701 -0.59425 D4 2.90100 0.00002 0.00000 0.00142 0.01283 2.91383 D5 -1.12312 -0.00006 0.00000 -0.01393 -0.00698 -1.13010 D6 -3.05932 -0.00045 0.00000 -0.01138 -0.00150 -3.06081 D7 0.61126 0.00007 0.00000 -0.01537 -0.01701 0.59425 D8 1.64781 -0.00015 0.00000 -0.00777 -0.00280 1.64501 D9 -0.28839 -0.00055 0.00000 -0.00522 0.00268 -0.28570 D10 -2.90100 -0.00002 0.00000 -0.00921 -0.01283 -2.91383 D11 0.00000 0.00000 0.00000 0.00893 0.00000 0.00000 D12 2.09073 0.00046 0.00000 0.01512 -0.00458 2.08615 D13 -2.16697 -0.00018 0.00000 0.00810 0.00104 -2.16593 D14 2.16697 0.00018 0.00000 0.01013 -0.00104 2.16593 D15 -2.02549 0.00064 0.00000 0.01633 -0.00562 -2.03111 D16 0.00000 0.00000 0.00000 0.00930 0.00000 0.00000 D17 -2.09073 -0.00046 0.00000 0.00337 0.00458 -2.08615 D18 0.00000 0.00000 0.00000 0.00957 0.00000 0.00000 D19 2.02549 -0.00064 0.00000 0.00254 0.00562 2.03111 D20 1.12312 0.00006 0.00000 0.00539 0.00698 1.13010 D21 -1.64781 0.00015 0.00000 -0.00069 0.00280 -1.64501 D22 -0.61126 -0.00007 0.00000 0.00750 0.01701 -0.59425 D23 2.90100 0.00002 0.00000 0.00142 0.01283 2.91383 D24 3.05932 0.00045 0.00000 0.00403 0.00150 3.06081 D25 0.28839 0.00055 0.00000 -0.00205 -0.00268 0.28570 D26 0.61126 0.00007 0.00000 -0.01537 -0.01701 0.59425 D27 -3.05932 -0.00045 0.00000 -0.01138 -0.00150 -3.06081 D28 -2.90100 -0.00002 0.00000 -0.00921 -0.01283 -2.91383 D29 -0.28839 -0.00055 0.00000 -0.00522 0.00268 -0.28570 D30 1.12312 0.00006 0.00000 0.00539 0.00698 1.13010 D31 -1.64781 0.00015 0.00000 -0.00069 0.00280 -1.64501 D32 0.00000 0.00000 0.00000 0.00893 0.00000 0.00000 D33 -2.09073 -0.00046 0.00000 0.00337 0.00458 -2.08615 D34 2.16697 0.00018 0.00000 0.01013 -0.00104 2.16593 D35 -2.16697 -0.00018 0.00000 0.00810 0.00104 -2.16593 D36 2.02549 -0.00064 0.00000 0.00254 0.00562 2.03111 D37 0.00000 0.00000 0.00000 0.00930 0.00000 0.00000 D38 2.09073 0.00046 0.00000 0.01512 -0.00458 2.08615 D39 0.00000 0.00000 0.00000 0.00957 0.00000 0.00000 D40 -2.02549 0.00064 0.00000 0.01633 -0.00562 -2.03111 D41 -1.12312 -0.00006 0.00000 -0.01393 -0.00698 -1.13010 D42 1.64781 -0.00015 0.00000 -0.00777 -0.00280 1.64501 Item Value Threshold Converged? Maximum Force 0.004056 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.010662 0.001800 NO RMS Displacement 0.004128 0.001200 NO Predicted change in Energy= 1.461967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092649 -0.571512 0.226255 2 6 0 0.090446 0.343980 1.243373 3 6 0 1.180696 0.284468 2.088353 4 6 0 0.897965 -1.561343 3.130183 5 6 0 -0.276619 -2.052402 2.595962 6 6 0 -0.375381 -2.417322 1.268085 7 1 0 -0.990046 -0.537440 -0.362381 8 1 0 -0.775477 0.883534 1.587485 9 1 0 -1.191093 -1.829811 3.118978 10 1 0 0.493605 -2.848255 0.787976 11 1 0 -1.325019 -2.724307 0.871953 12 1 0 0.782463 -0.962448 -0.276429 13 1 0 1.249926 0.968334 2.913281 14 1 0 2.124210 -0.060487 1.685697 15 1 0 1.835352 -1.946294 2.750103 16 1 0 0.914953 -1.218533 4.147615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380644 0.000000 3 C 2.412782 1.380644 0.000000 4 C 3.223954 2.800427 2.138309 0.000000 5 C 2.800427 2.776126 2.800427 1.380644 0.000000 6 C 2.138309 2.800427 3.223954 2.412782 1.380644 7 H 1.073766 2.126689 3.375462 4.100117 3.399394 8 H 2.106267 1.076733 2.106267 3.340321 3.144138 9 H 3.340321 3.144138 3.340321 2.106267 1.076733 10 H 2.417185 3.249659 3.460784 2.702884 2.120245 11 H 2.563238 3.399394 4.100117 3.375462 2.126689 12 H 1.082286 2.120245 2.702884 3.460784 3.249659 13 H 3.375462 2.126689 1.073766 2.563238 3.399394 14 H 2.702884 2.120245 1.082286 2.417185 3.249659 15 H 3.460784 3.249659 2.417185 1.082286 2.120245 16 H 4.100117 3.399394 2.563238 1.073766 2.126689 6 7 8 9 10 6 C 0.000000 7 H 2.563238 0.000000 8 H 3.340321 2.422227 0.000000 9 H 2.106267 3.718938 3.143317 0.000000 10 H 1.082286 2.977316 4.021944 3.051066 0.000000 11 H 1.073766 2.533412 3.718938 2.422227 1.824776 12 H 2.417185 1.824776 3.051066 4.021944 2.184643 13 H 4.100117 4.244383 2.422227 3.718938 4.433430 14 H 3.460784 3.757752 3.051066 4.021944 3.352078 15 H 2.702884 4.433430 4.021944 3.051066 2.542392 16 H 3.375462 4.942971 3.718938 2.422227 3.757752 11 12 13 14 15 11 H 0.000000 12 H 2.977316 0.000000 13 H 4.942971 3.757752 0.000000 14 H 4.433430 2.542392 1.824776 0.000000 15 H 3.757752 3.352078 2.977316 2.184643 0.000000 16 H 4.244383 4.433430 2.533412 2.977316 1.824776 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 1.206391 1.069154 0.177651 2 6 0 0.000000 1.388063 -0.413192 3 6 0 -1.206391 1.069154 0.177651 4 6 0 -1.206391 -1.069154 0.177651 5 6 0 0.000000 -1.388063 -0.413192 6 6 0 1.206391 -1.069154 0.177651 7 1 0 2.122192 1.266706 -0.346998 8 1 0 0.000000 1.571659 -1.474157 9 1 0 0.000000 -1.571659 -1.474157 10 1 0 1.271196 -1.092322 1.257747 11 1 0 2.122192 -1.266706 -0.346998 12 1 0 1.271196 1.092322 1.257747 13 1 0 -2.122192 1.266706 -0.346998 14 1 0 -1.271196 1.092322 1.257747 15 1 0 -1.271196 -1.092322 1.257747 16 1 0 -2.122192 -1.266706 -0.346998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375217 3.7654047 2.3850419 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 228.8889251940 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) = -231.602470102 A.U. after 9 cycles Convg = 0.2414D-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 0.005244245 -0.002180290 -0.001005200 2 6 -0.001248785 0.001816989 0.000018704 3 6 0.003958252 -0.003044771 -0.002885794 4 6 0.004143069 -0.001838196 -0.003566821 5 6 -0.001617476 -0.000590011 0.001377287 6 6 0.005429062 -0.000973714 -0.001686227 7 1 0.001083628 0.000035050 -0.001201110 8 1 -0.000033965 -0.000464951 0.000236957 9 1 0.000103887 0.000435019 -0.000271012 10 1 -0.005926281 0.001412642 0.001635886 11 1 0.000882983 -0.001274858 -0.000461759 12 1 -0.005830759 0.002036255 0.001283900 13 1 0.001445299 0.000278175 -0.000672214 14 1 -0.004391147 0.003004003 0.003389140 15 1 -0.004486669 0.002380390 0.003741126 16 1 0.001244655 -0.001031732 0.000067137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005926281 RMS 0.002553498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006046468 RMS 0.001380026 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 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00583 0.01402 0.01692 0.01958 0.01978 Eigenvalues --- 0.04018 0.04077 0.05273 0.05372 0.06103 Eigenvalues --- 0.06193 0.06285 0.06405 0.06608 0.06724 Eigenvalues --- 0.07889 0.07942 0.08193 0.08281 0.08681 Eigenvalues --- 0.09792 0.09963 0.14985 0.15007 0.15190 Eigenvalues --- 0.15896 0.19273 0.28039 0.34400 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.36963 0.38598 0.38910 0.40632 Eigenvalues --- 0.42229 0.460531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01095 0.00945 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00435 -0.00435 -0.00887 0.01095 -0.00945 A10 A11 A12 A13 A14 1 -0.01017 0.01352 0.00119 0.00887 -0.01352 A15 A16 A17 A18 A19 1 0.01017 0.00945 -0.01095 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00435 -0.00435 -0.00945 0.01095 0.00119 A25 A26 A27 A28 A29 1 0.00887 0.01017 -0.01352 -0.00887 0.01352 A30 D1 D2 D3 D4 1 -0.01017 -0.08350 -0.08264 -0.08944 -0.08857 D5 D6 D7 D8 D9 1 -0.09719 -0.08350 -0.08944 -0.09632 -0.08264 D10 D11 D12 D13 D14 1 -0.08857 0.20347 0.21086 0.20785 0.20785 D15 D16 D17 D18 D19 1 0.21524 0.21224 0.21086 0.21825 0.21524 D20 D21 D22 D23 D24 1 -0.09719 -0.09632 -0.08944 -0.08857 -0.08350 D25 D26 D27 D28 D29 1 -0.08264 -0.08944 -0.08350 -0.08857 -0.08264 D30 D31 D32 D33 D34 1 -0.09719 -0.09632 0.20347 0.21086 0.20785 D35 D36 D37 D38 D39 1 0.20785 0.21524 0.21224 0.21086 0.21825 D40 D41 D42 1 0.21524 -0.09719 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05288 0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01402 3 R3 0.00301 0.00000 -0.00018 0.01692 4 R4 -0.05288 -0.00300 0.00018 0.01958 5 R5 0.00000 0.00000 0.00000 0.01978 6 R6 0.58325 0.00000 0.00000 0.04018 7 R7 -0.00410 0.00000 0.00000 0.04077 8 R8 -0.00301 0.00000 0.00000 0.05273 9 R9 -0.05288 0.00300 0.00000 0.05372 10 R10 -0.00301 0.00000 -0.00044 0.06103 11 R11 -0.00410 0.00000 -0.00312 0.06193 12 R12 0.05288 -0.00300 0.00000 0.06285 13 R13 0.00000 0.00000 0.00000 0.06405 14 R14 0.00301 0.00000 0.00000 0.06608 15 R15 0.00410 0.00000 0.00000 0.06724 16 R16 -0.58325 0.00000 0.00000 0.07889 17 A1 -0.04353 -0.01095 -0.00127 0.07942 18 A2 -0.01366 0.00945 0.00000 0.08193 19 A3 -0.02072 -0.00119 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00680 0.00435 0.00000 0.09792 22 A6 0.00680 -0.00435 0.00029 0.09963 23 A7 -0.11007 -0.00887 0.00000 0.14985 24 A8 0.04353 0.01095 0.00000 0.15007 25 A9 0.01366 -0.00945 -0.00112 0.15190 26 A10 -0.04306 -0.01017 0.00000 0.15896 27 A11 -0.00063 0.01352 0.00000 0.19273 28 A12 0.02072 0.00119 -0.00117 0.28039 29 A13 -0.11007 0.00887 0.00204 0.34400 30 A14 -0.00063 -0.01352 0.00000 0.34435 31 A15 -0.04306 0.01017 0.00000 0.34435 32 A16 0.01366 0.00945 0.00000 0.34435 33 A17 0.04353 -0.01095 0.00000 0.34440 34 A18 0.02072 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00680 0.00435 0.00000 0.34599 37 A21 -0.00680 -0.00435 0.00719 0.36963 38 A22 -0.01366 -0.00945 0.00000 0.38598 39 A23 -0.04353 0.01095 -0.00979 0.38910 40 A24 -0.02072 0.00119 0.00000 0.40632 41 A25 0.11007 0.00887 0.00000 0.42229 42 A26 0.04306 0.01017 0.00127 0.46053 43 A27 0.00063 -0.01352 0.000001000.00000 44 A28 0.11007 -0.00887 0.000001000.00000 45 A29 0.00063 0.01352 0.000001000.00000 46 A30 0.04306 -0.01017 0.000001000.00000 47 D1 0.16511 -0.08350 0.000001000.00000 48 D2 0.16375 -0.08264 0.000001000.00000 49 D3 -0.00499 -0.08944 0.000001000.00000 50 D4 -0.00635 -0.08857 0.000001000.00000 51 D5 0.05541 -0.09719 0.000001000.00000 52 D6 0.16511 -0.08350 0.000001000.00000 53 D7 -0.00499 -0.08944 0.000001000.00000 54 D8 0.05405 -0.09632 0.000001000.00000 55 D9 0.16375 -0.08264 0.000001000.00000 56 D10 -0.00635 -0.08857 0.000001000.00000 57 D11 0.00000 0.20347 0.000001000.00000 58 D12 -0.00348 0.21086 0.000001000.00000 59 D13 0.01257 0.20785 0.000001000.00000 60 D14 -0.01257 0.20785 0.000001000.00000 61 D15 -0.01605 0.21524 0.000001000.00000 62 D16 0.00000 0.21224 0.000001000.00000 63 D17 0.00348 0.21086 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01605 0.21524 0.000001000.00000 66 D20 -0.05541 -0.09719 0.000001000.00000 67 D21 -0.05405 -0.09632 0.000001000.00000 68 D22 0.00499 -0.08944 0.000001000.00000 69 D23 0.00635 -0.08857 0.000001000.00000 70 D24 -0.16511 -0.08350 0.000001000.00000 71 D25 -0.16375 -0.08264 0.000001000.00000 72 D26 0.00499 -0.08944 0.000001000.00000 73 D27 -0.16511 -0.08350 0.000001000.00000 74 D28 0.00635 -0.08857 0.000001000.00000 75 D29 -0.16375 -0.08264 0.000001000.00000 76 D30 0.05541 -0.09719 0.000001000.00000 77 D31 0.05405 -0.09632 0.000001000.00000 78 D32 0.00000 0.20347 0.000001000.00000 79 D33 -0.00348 0.21086 0.000001000.00000 80 D34 0.01257 0.20785 0.000001000.00000 81 D35 -0.01257 0.20785 0.000001000.00000 82 D36 -0.01605 0.21524 0.000001000.00000 83 D37 0.00000 0.21224 0.000001000.00000 84 D38 0.00348 0.21086 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01605 0.21524 0.000001000.00000 87 D41 -0.05541 -0.09719 0.000001000.00000 88 D42 -0.05405 -0.09632 0.000001000.00000 RFO step: Lambda0=5.834683787D-03 Lambda=-5.97325637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00708071 RMS(Int)= 0.00005275 Iteration 2 RMS(Cart)= 0.00005578 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60904 0.00088 0.00000 0.00178 0.00021 2.60925 R2 2.02912 -0.00025 0.00000 0.00006 0.00006 2.02918 R3 2.04522 -0.00605 0.00000 -0.01525 -0.00290 2.04233 R4 2.60904 0.00088 0.00000 0.00157 0.00021 2.60925 R5 2.03473 -0.00013 0.00000 -0.00018 -0.00019 2.03454 R6 4.04082 0.00086 0.00000 -0.00122 0.00041 4.04123 R7 2.02912 -0.00025 0.00000 0.00006 0.00006 2.02918 R8 2.04522 -0.00605 0.00000 -0.01525 -0.00290 2.04233 R9 2.60904 0.00088 0.00000 0.00178 0.00021 2.60925 R10 2.04522 -0.00605 0.00000 -0.01525 -0.00290 2.04233 R11 2.02912 -0.00025 0.00000 0.00006 0.00006 2.02918 R12 2.60904 0.00088 0.00000 0.00157 0.00021 2.60925 R13 2.03473 -0.00013 0.00000 -0.00018 -0.00019 2.03454 R14 2.04522 -0.00605 0.00000 -0.01525 -0.00290 2.04233 R15 2.02912 -0.00025 0.00000 0.00006 0.00006 2.02918 R16 4.04082 0.00086 0.00000 -0.00122 0.00041 4.04123 A1 2.08708 0.00008 0.00000 0.00068 0.00035 2.08742 A2 2.06514 0.00065 0.00000 0.00948 0.00208 2.06722 A3 2.01818 -0.00102 0.00000 -0.01397 -0.00313 2.01505 A4 2.12588 -0.00013 0.00000 -0.00578 -0.00119 2.12469 A5 2.04999 0.00005 0.00000 0.00287 0.00026 2.05026 A6 2.04999 0.00005 0.00000 0.00257 0.00026 2.05026 A7 1.80389 -0.00002 0.00000 -0.00038 -0.00027 1.80362 A8 2.08708 0.00008 0.00000 0.00145 0.00035 2.08742 A9 2.06514 0.00065 0.00000 0.00882 0.00208 2.06722 A10 1.75583 0.00033 0.00000 0.00218 0.00064 1.75647 A11 1.59220 0.00024 0.00000 0.00496 0.00093 1.59314 A12 2.01818 -0.00102 0.00000 -0.01389 -0.00313 2.01505 A13 1.80389 -0.00002 0.00000 0.00025 -0.00027 1.80362 A14 1.59220 0.00024 0.00000 0.00401 0.00093 1.59314 A15 1.75583 0.00033 0.00000 0.00290 0.00064 1.75647 A16 2.06514 0.00065 0.00000 0.00948 0.00208 2.06722 A17 2.08708 0.00008 0.00000 0.00068 0.00035 2.08742 A18 2.01818 -0.00102 0.00000 -0.01397 -0.00313 2.01505 A19 2.12588 -0.00013 0.00000 -0.00578 -0.00119 2.12469 A20 2.04999 0.00005 0.00000 0.00287 0.00026 2.05026 A21 2.04999 0.00005 0.00000 0.00257 0.00026 2.05026 A22 2.06514 0.00065 0.00000 0.00882 0.00208 2.06722 A23 2.08708 0.00008 0.00000 0.00145 0.00035 2.08742 A24 2.01818 -0.00102 0.00000 -0.01389 -0.00313 2.01505 A25 1.80389 -0.00002 0.00000 0.00025 -0.00027 1.80362 A26 1.75583 0.00033 0.00000 0.00290 0.00064 1.75647 A27 1.59220 0.00024 0.00000 0.00401 0.00093 1.59314 A28 1.80389 -0.00002 0.00000 -0.00038 -0.00027 1.80362 A29 1.59220 0.00024 0.00000 0.00496 0.00093 1.59314 A30 1.75583 0.00033 0.00000 0.00218 0.00064 1.75647 D1 3.06081 0.00055 0.00000 0.00402 0.00199 3.06280 D2 0.28570 0.00061 0.00000 0.00446 0.00395 0.28966 D3 -0.59425 -0.00036 0.00000 -0.00802 -0.00039 -0.59464 D4 2.91383 -0.00031 0.00000 -0.00757 0.00156 2.91539 D5 -1.13010 -0.00012 0.00000 -0.00677 -0.00122 -1.13132 D6 -3.06081 -0.00055 0.00000 -0.00990 -0.00199 -3.06280 D7 0.59425 0.00036 0.00000 0.00172 0.00039 0.59464 D8 1.64501 -0.00017 0.00000 -0.00716 -0.00318 1.64183 D9 -0.28570 -0.00061 0.00000 -0.01028 -0.00395 -0.28966 D10 -2.91383 0.00031 0.00000 0.00134 -0.00156 -2.91539 D11 0.00000 0.00000 0.00000 0.00717 0.00000 0.00000 D12 2.08615 0.00074 0.00000 0.01821 0.00238 2.08853 D13 -2.16593 -0.00022 0.00000 0.00512 -0.00054 -2.16647 D14 2.16593 0.00022 0.00000 0.00952 0.00054 2.16647 D15 -2.03111 0.00096 0.00000 0.02056 0.00293 -2.02819 D16 0.00000 0.00000 0.00000 0.00747 0.00000 0.00000 D17 -2.08615 -0.00074 0.00000 -0.00336 -0.00238 -2.08853 D18 0.00000 0.00000 0.00000 0.00769 0.00000 0.00000 D19 2.03111 -0.00096 0.00000 -0.00540 -0.00293 2.02819 D20 1.13010 0.00012 0.00000 -0.00007 0.00122 1.13132 D21 -1.64501 0.00017 0.00000 0.00037 0.00318 -1.64183 D22 -0.59425 -0.00036 0.00000 -0.00802 -0.00039 -0.59464 D23 2.91383 -0.00031 0.00000 -0.00757 0.00156 2.91539 D24 3.06081 0.00055 0.00000 0.00402 0.00199 3.06280 D25 0.28570 0.00061 0.00000 0.00446 0.00395 0.28966 D26 0.59425 0.00036 0.00000 0.00172 0.00039 0.59464 D27 -3.06081 -0.00055 0.00000 -0.00990 -0.00199 -3.06280 D28 -2.91383 0.00031 0.00000 0.00134 -0.00156 -2.91539 D29 -0.28570 -0.00061 0.00000 -0.01028 -0.00395 -0.28966 D30 1.13010 0.00012 0.00000 -0.00007 0.00122 1.13132 D31 -1.64501 0.00017 0.00000 0.00037 0.00318 -1.64183 D32 0.00000 0.00000 0.00000 0.00717 0.00000 0.00000 D33 -2.08615 -0.00074 0.00000 -0.00336 -0.00238 -2.08853 D34 2.16593 0.00022 0.00000 0.00952 0.00054 2.16647 D35 -2.16593 -0.00022 0.00000 0.00512 -0.00054 -2.16647 D36 2.03111 -0.00096 0.00000 -0.00540 -0.00293 2.02819 D37 0.00000 0.00000 0.00000 0.00747 0.00000 0.00000 D38 2.08615 0.00074 0.00000 0.01821 0.00238 2.08853 D39 0.00000 0.00000 0.00000 0.00769 0.00000 0.00000 D40 -2.03111 0.00096 0.00000 0.02056 0.00293 -2.02819 D41 -1.13010 -0.00012 0.00000 -0.00677 -0.00122 -1.13132 D42 1.64501 -0.00017 0.00000 -0.00716 -0.00318 1.64183 Item Value Threshold Converged? Maximum Force 0.006046 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.007250 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-1.114926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093603 -0.570830 0.226983 2 6 0 0.088402 0.344645 1.244465 3 6 0 1.179425 0.284936 2.088617 4 6 0 0.896665 -1.561060 3.130553 5 6 0 -0.278603 -2.051343 2.596832 6 6 0 -0.376363 -2.416826 1.268918 7 1 0 -0.990161 -0.536851 -0.362990 8 1 0 -0.778275 0.881723 1.590231 9 1 0 -1.193026 -1.825974 3.118537 10 1 0 0.490256 -2.848576 0.788721 11 1 0 -1.325343 -2.725082 0.872113 12 1 0 0.779400 -0.960901 -0.276740 13 1 0 1.250152 0.969152 2.913169 14 1 0 2.122527 -0.058012 1.687404 15 1 0 1.833382 -1.945688 2.752864 16 1 0 0.914970 -1.219079 4.148272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380757 0.000000 3 C 2.412181 1.380757 0.000000 4 C 3.223648 2.800416 2.138524 0.000000 5 C 2.800416 2.775671 2.800416 1.380757 0.000000 6 C 2.138524 2.800416 3.223648 2.412181 1.380757 7 H 1.073797 2.127027 3.375325 4.100483 3.400081 8 H 2.106450 1.076632 2.106450 3.338443 3.140986 9 H 3.338443 3.140986 3.338443 2.106450 1.076632 10 H 2.417554 3.250515 3.461731 2.703154 2.120375 11 H 2.564016 3.400081 4.100483 3.375325 2.127027 12 H 1.080753 2.120375 2.703154 3.461731 3.250515 13 H 3.375325 2.127027 1.073797 2.564016 3.400081 14 H 2.703154 2.120375 1.080753 2.417554 3.250515 15 H 3.461731 3.250515 2.417554 1.080753 2.120375 16 H 4.100483 3.400081 2.564016 1.073797 2.127027 6 7 8 9 10 6 C 0.000000 7 H 2.564016 0.000000 8 H 3.338443 2.423288 0.000000 9 H 2.106450 3.718067 3.136775 0.000000 10 H 1.080753 2.976935 4.020786 3.050770 0.000000 11 H 1.073797 2.534991 3.718067 2.423288 1.821704 12 H 2.417554 1.821704 3.050770 4.020786 2.186808 13 H 4.100483 4.245028 2.423288 3.718067 4.434610 14 H 3.461731 3.757955 3.050770 4.020786 3.355471 15 H 2.703154 4.434610 4.020786 3.050770 2.545006 16 H 3.375325 4.944335 3.718067 2.423288 3.757955 11 12 13 14 15 11 H 0.000000 12 H 2.976935 0.000000 13 H 4.944335 3.757955 0.000000 14 H 4.434610 2.545006 1.821704 0.000000 15 H 3.757955 3.355471 2.976935 2.186808 0.000000 16 H 4.245028 4.434610 2.534991 2.976935 1.821704 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 1.206091 1.069262 0.178023 2 6 0 0.000000 1.387836 -0.413877 3 6 0 -1.206091 1.069262 0.178023 4 6 0 -1.206091 -1.069262 0.178023 5 6 0 0.000000 -1.387836 -0.413877 6 6 0 1.206091 -1.069262 0.178023 7 1 0 2.122514 1.267496 -0.345341 8 1 0 0.000000 1.568388 -1.475262 9 1 0 0.000000 -1.568388 -1.475262 10 1 0 1.272503 -1.093404 1.256463 11 1 0 2.122514 -1.267496 -0.345341 12 1 0 1.272503 1.093404 1.256463 13 1 0 -2.122514 1.267496 -0.345341 14 1 0 -1.272503 1.093404 1.256463 15 1 0 -1.272503 -1.093404 1.256463 16 1 0 -2.122514 -1.267496 -0.345341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378049 3.7653570 2.3853016 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 228.9030312533 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) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (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) = -231.602583649 A.U. after 8 cycles Convg = 0.4323D-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 0.004098595 -0.001799534 -0.000858033 2 6 -0.000827658 0.001406748 -0.000080690 3 6 0.003188315 -0.002411450 -0.002189196 4 6 0.003345236 -0.001386993 -0.002767430 5 6 -0.001130235 -0.000568621 0.001034267 6 6 0.004255516 -0.000775077 -0.001436267 7 1 0.000891947 0.000059670 -0.000991407 8 1 -0.000015280 -0.000332320 0.000163212 9 1 0.000082141 0.000303698 -0.000195776 10 1 -0.004806352 0.001146382 0.001370451 11 1 0.000719403 -0.001066781 -0.000355604 12 1 -0.004723409 0.001687875 0.001064817 13 1 0.001180350 0.000253543 -0.000569656 14 1 -0.003591717 0.002448631 0.002719765 15 1 -0.003674660 0.001907138 0.003025400 16 1 0.001007806 -0.000872909 0.000066147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806352 RMS 0.002046385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004920936 RMS 0.001124047 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 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00584 0.01402 0.01659 0.01804 0.01980 Eigenvalues --- 0.04016 0.04079 0.05271 0.05366 0.05778 Eigenvalues --- 0.06281 0.06362 0.06407 0.06603 0.06726 Eigenvalues --- 0.07805 0.07885 0.08192 0.08279 0.08677 Eigenvalues --- 0.09793 0.09963 0.14970 0.14973 0.14995 Eigenvalues --- 0.15893 0.19262 0.27207 0.34355 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.37047 0.37425 0.38595 0.40625 Eigenvalues --- 0.42230 0.458351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01095 0.00945 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00888 0.01095 -0.00945 A10 A11 A12 A13 A14 1 -0.01017 0.01354 0.00119 0.00888 -0.01354 A15 A16 A17 A18 A19 1 0.01017 0.00945 -0.01095 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 -0.00945 0.01095 0.00119 A25 A26 A27 A28 A29 1 0.00888 0.01017 -0.01354 -0.00888 0.01354 A30 D1 D2 D3 D4 1 -0.01017 -0.08351 -0.08263 -0.08946 -0.08858 D5 D6 D7 D8 D9 1 -0.09720 -0.08351 -0.08946 -0.09632 -0.08263 D10 D11 D12 D13 D14 1 -0.08858 0.20347 0.21086 0.20784 0.20784 D15 D16 D17 D18 D19 1 0.21523 0.21222 0.21086 0.21824 0.21523 D20 D21 D22 D23 D24 1 -0.09720 -0.09632 -0.08946 -0.08858 -0.08351 D25 D26 D27 D28 D29 1 -0.08263 -0.08946 -0.08351 -0.08858 -0.08263 D30 D31 D32 D33 D34 1 -0.09720 -0.09632 0.20347 0.21086 0.20784 D35 D36 D37 D38 D39 1 0.20784 0.21523 0.21222 0.21086 0.21824 D40 D41 D42 1 0.21523 -0.09720 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 0.00301 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01402 3 R3 0.00301 0.00000 0.00020 0.01659 4 R4 -0.05289 -0.00301 -0.00031 0.01804 5 R5 0.00000 0.00000 0.00000 0.01980 6 R6 0.58319 0.00000 0.00000 0.04016 7 R7 -0.00410 0.00000 0.00000 0.04079 8 R8 -0.00301 0.00000 0.00000 0.05271 9 R9 -0.05289 0.00301 0.00000 0.05366 10 R10 -0.00301 0.00000 0.00213 0.05778 11 R11 -0.00410 0.00000 0.00000 0.06281 12 R12 0.05289 -0.00301 0.00182 0.06362 13 R13 0.00000 0.00000 0.00000 0.06407 14 R14 0.00301 0.00000 0.00000 0.06603 15 R15 0.00410 0.00000 0.00000 0.06726 16 R16 -0.58319 0.00000 -0.00082 0.07805 17 A1 -0.04359 -0.01095 0.00000 0.07885 18 A2 -0.01377 0.00945 0.00000 0.08192 19 A3 -0.02073 -0.00119 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08677 21 A5 -0.00679 0.00438 0.00000 0.09793 22 A6 0.00679 -0.00438 0.00024 0.09963 23 A7 -0.11005 -0.00888 -0.00091 0.14970 24 A8 0.04359 0.01095 0.00000 0.14973 25 A9 0.01377 -0.00945 0.00000 0.14995 26 A10 -0.04298 -0.01017 0.00000 0.15893 27 A11 -0.00050 0.01354 0.00000 0.19262 28 A12 0.02073 0.00119 0.00053 0.27207 29 A13 -0.11005 0.00888 0.00218 0.34355 30 A14 -0.00050 -0.01354 0.00000 0.34435 31 A15 -0.04298 0.01017 0.00000 0.34435 32 A16 0.01377 0.00945 0.00000 0.34435 33 A17 0.04359 -0.01095 0.00000 0.34440 34 A18 0.02073 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00679 0.00438 0.00000 0.34599 37 A21 -0.00679 -0.00438 -0.00653 0.37047 38 A22 -0.01377 -0.00945 -0.00693 0.37425 39 A23 -0.04359 0.01095 0.00000 0.38595 40 A24 -0.02073 0.00119 0.00000 0.40625 41 A25 0.11005 0.00888 0.00000 0.42230 42 A26 0.04298 0.01017 0.00244 0.45835 43 A27 0.00050 -0.01354 0.000001000.00000 44 A28 0.11005 -0.00888 0.000001000.00000 45 A29 0.00050 0.01354 0.000001000.00000 46 A30 0.04298 -0.01017 0.000001000.00000 47 D1 0.16514 -0.08351 0.000001000.00000 48 D2 0.16378 -0.08263 0.000001000.00000 49 D3 -0.00503 -0.08946 0.000001000.00000 50 D4 -0.00640 -0.08858 0.000001000.00000 51 D5 0.05550 -0.09720 0.000001000.00000 52 D6 0.16514 -0.08351 0.000001000.00000 53 D7 -0.00503 -0.08946 0.000001000.00000 54 D8 0.05414 -0.09632 0.000001000.00000 55 D9 0.16378 -0.08263 0.000001000.00000 56 D10 -0.00640 -0.08858 0.000001000.00000 57 D11 0.00000 0.20347 0.000001000.00000 58 D12 -0.00351 0.21086 0.000001000.00000 59 D13 0.01257 0.20784 0.000001000.00000 60 D14 -0.01257 0.20784 0.000001000.00000 61 D15 -0.01608 0.21523 0.000001000.00000 62 D16 0.00000 0.21222 0.000001000.00000 63 D17 0.00351 0.21086 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 0.01608 0.21523 0.000001000.00000 66 D20 -0.05550 -0.09720 0.000001000.00000 67 D21 -0.05414 -0.09632 0.000001000.00000 68 D22 0.00503 -0.08946 0.000001000.00000 69 D23 0.00640 -0.08858 0.000001000.00000 70 D24 -0.16514 -0.08351 0.000001000.00000 71 D25 -0.16378 -0.08263 0.000001000.00000 72 D26 0.00503 -0.08946 0.000001000.00000 73 D27 -0.16514 -0.08351 0.000001000.00000 74 D28 0.00640 -0.08858 0.000001000.00000 75 D29 -0.16378 -0.08263 0.000001000.00000 76 D30 0.05550 -0.09720 0.000001000.00000 77 D31 0.05414 -0.09632 0.000001000.00000 78 D32 0.00000 0.20347 0.000001000.00000 79 D33 -0.00351 0.21086 0.000001000.00000 80 D34 0.01257 0.20784 0.000001000.00000 81 D35 -0.01257 0.20784 0.000001000.00000 82 D36 -0.01608 0.21523 0.000001000.00000 83 D37 0.00000 0.21222 0.000001000.00000 84 D38 0.00351 0.21086 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 0.01608 0.21523 0.000001000.00000 87 D41 -0.05550 -0.09720 0.000001000.00000 88 D42 -0.05414 -0.09632 0.000001000.00000 RFO step: Lambda0=5.835645211D-03 Lambda=-4.23209427D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744576 RMS(Int)= 0.00004520 Iteration 2 RMS(Cart)= 0.00004911 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60925 0.00075 0.00000 0.00153 -0.00025 2.60900 R2 2.02918 -0.00020 0.00000 0.00019 0.00019 2.02937 R3 2.04233 -0.00492 0.00000 -0.01270 0.00137 2.04370 R4 2.60925 0.00075 0.00000 0.00129 -0.00025 2.60900 R5 2.03454 -0.00010 0.00000 -0.00030 -0.00031 2.03423 R6 4.04123 0.00076 0.00000 0.00126 0.00311 4.04433 R7 2.02918 -0.00020 0.00000 0.00019 0.00019 2.02937 R8 2.04233 -0.00492 0.00000 -0.01270 0.00137 2.04370 R9 2.60925 0.00075 0.00000 0.00153 -0.00025 2.60900 R10 2.04233 -0.00492 0.00000 -0.01270 0.00137 2.04370 R11 2.02918 -0.00020 0.00000 0.00019 0.00019 2.02937 R12 2.60925 0.00075 0.00000 0.00129 -0.00025 2.60900 R13 2.03454 -0.00010 0.00000 -0.00030 -0.00031 2.03423 R14 2.04233 -0.00492 0.00000 -0.01270 0.00137 2.04370 R15 2.02918 -0.00020 0.00000 0.00019 0.00019 2.02937 R16 4.04123 0.00076 0.00000 0.00126 0.00311 4.04433 A1 2.08742 0.00006 0.00000 0.00107 0.00069 2.08812 A2 2.06722 0.00051 0.00000 0.00800 -0.00044 2.06678 A3 2.01505 -0.00082 0.00000 -0.01279 -0.00045 2.01461 A4 2.12469 0.00004 0.00000 -0.00213 0.00310 2.12779 A5 2.05026 -0.00003 0.00000 0.00068 -0.00229 2.04796 A6 2.05026 -0.00003 0.00000 0.00033 -0.00229 2.04796 A7 1.80362 -0.00003 0.00000 -0.00073 -0.00059 1.80303 A8 2.08742 0.00006 0.00000 0.00195 0.00069 2.08812 A9 2.06722 0.00051 0.00000 0.00725 -0.00044 2.06678 A10 1.75647 0.00033 0.00000 0.00376 0.00200 1.75847 A11 1.59314 0.00018 0.00000 0.00340 -0.00116 1.59197 A12 2.01505 -0.00082 0.00000 -0.01269 -0.00045 2.01461 A13 1.80362 -0.00003 0.00000 -0.00002 -0.00059 1.80303 A14 1.59314 0.00018 0.00000 0.00232 -0.00116 1.59197 A15 1.75647 0.00033 0.00000 0.00457 0.00200 1.75847 A16 2.06722 0.00051 0.00000 0.00800 -0.00044 2.06678 A17 2.08742 0.00006 0.00000 0.00107 0.00069 2.08812 A18 2.01505 -0.00082 0.00000 -0.01279 -0.00045 2.01461 A19 2.12469 0.00004 0.00000 -0.00213 0.00310 2.12779 A20 2.05026 -0.00003 0.00000 0.00068 -0.00229 2.04796 A21 2.05026 -0.00003 0.00000 0.00033 -0.00229 2.04796 A22 2.06722 0.00051 0.00000 0.00725 -0.00044 2.06678 A23 2.08742 0.00006 0.00000 0.00195 0.00069 2.08812 A24 2.01505 -0.00082 0.00000 -0.01269 -0.00045 2.01461 A25 1.80362 -0.00003 0.00000 -0.00002 -0.00059 1.80303 A26 1.75647 0.00033 0.00000 0.00457 0.00200 1.75847 A27 1.59314 0.00018 0.00000 0.00232 -0.00116 1.59197 A28 1.80362 -0.00003 0.00000 -0.00073 -0.00059 1.80303 A29 1.59314 0.00018 0.00000 0.00340 -0.00116 1.59197 A30 1.75647 0.00033 0.00000 0.00376 0.00200 1.75847 D1 3.06280 0.00045 0.00000 0.00423 0.00192 3.06472 D2 0.28966 0.00051 0.00000 0.00755 0.00697 0.29662 D3 -0.59464 -0.00032 0.00000 -0.00727 0.00138 -0.59326 D4 2.91539 -0.00027 0.00000 -0.00395 0.00643 2.92182 D5 -1.13132 -0.00004 0.00000 -0.00585 0.00048 -1.13085 D6 -3.06280 -0.00045 0.00000 -0.01092 -0.00192 -3.06472 D7 0.59464 0.00032 0.00000 0.00010 -0.00138 0.59326 D8 1.64183 -0.00009 0.00000 -0.00910 -0.00457 1.63725 D9 -0.28966 -0.00051 0.00000 -0.01418 -0.00697 -0.29662 D10 -2.91539 0.00027 0.00000 -0.00315 -0.00643 -2.92182 D11 0.00000 0.00000 0.00000 0.00815 0.00000 0.00000 D12 2.08853 0.00057 0.00000 0.01714 -0.00088 2.08765 D13 -2.16647 -0.00019 0.00000 0.00509 -0.00136 -2.16783 D14 2.16647 0.00019 0.00000 0.01157 0.00136 2.16783 D15 -2.02819 0.00077 0.00000 0.02056 0.00048 -2.02771 D16 0.00000 0.00000 0.00000 0.00851 0.00000 0.00000 D17 -2.08853 -0.00057 0.00000 -0.00024 0.00088 -2.08765 D18 0.00000 0.00000 0.00000 0.00875 0.00000 0.00000 D19 2.02819 -0.00077 0.00000 -0.00331 -0.00048 2.02771 D20 1.13132 0.00004 0.00000 -0.00194 -0.00048 1.13085 D21 -1.64183 0.00009 0.00000 0.00138 0.00457 -1.63725 D22 -0.59464 -0.00032 0.00000 -0.00727 0.00138 -0.59326 D23 2.91539 -0.00027 0.00000 -0.00395 0.00643 2.92182 D24 3.06280 0.00045 0.00000 0.00423 0.00192 3.06472 D25 0.28966 0.00051 0.00000 0.00755 0.00697 0.29662 D26 0.59464 0.00032 0.00000 0.00010 -0.00138 0.59326 D27 -3.06280 -0.00045 0.00000 -0.01092 -0.00192 -3.06472 D28 -2.91539 0.00027 0.00000 -0.00315 -0.00643 -2.92182 D29 -0.28966 -0.00051 0.00000 -0.01418 -0.00697 -0.29662 D30 1.13132 0.00004 0.00000 -0.00194 -0.00048 1.13085 D31 -1.64183 0.00009 0.00000 0.00138 0.00457 -1.63725 D32 0.00000 0.00000 0.00000 0.00815 0.00000 0.00000 D33 -2.08853 -0.00057 0.00000 -0.00024 0.00088 -2.08765 D34 2.16647 0.00019 0.00000 0.01157 0.00136 2.16783 D35 -2.16647 -0.00019 0.00000 0.00509 -0.00136 -2.16783 D36 2.02819 -0.00077 0.00000 -0.00331 -0.00048 2.02771 D37 0.00000 0.00000 0.00000 0.00851 0.00000 0.00000 D38 2.08853 0.00057 0.00000 0.01714 -0.00088 2.08765 D39 0.00000 0.00000 0.00000 0.00875 0.00000 0.00000 D40 -2.02819 0.00077 0.00000 0.02056 0.00048 -2.02771 D41 -1.13132 -0.00004 0.00000 -0.00585 0.00048 -1.13085 D42 1.64183 -0.00009 0.00000 -0.00910 -0.00457 1.63725 Item Value Threshold Converged? Maximum Force 0.004921 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.009101 0.001800 NO RMS Displacement 0.002647 0.001200 NO Predicted change in Energy= 2.913663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096114 -0.569535 0.226907 2 6 0 0.087743 0.344926 1.244786 3 6 0 1.177890 0.286887 2.089968 4 6 0 0.894913 -1.560529 3.132705 5 6 0 -0.279262 -2.051059 2.597152 6 6 0 -0.379092 -2.416952 1.269643 7 1 0 -0.992188 -0.533620 -0.363872 8 1 0 -0.780150 0.877949 1.593248 9 1 0 -1.193585 -1.821158 3.116705 10 1 0 0.487925 -2.848131 0.788016 11 1 0 -1.328151 -2.726945 0.874106 12 1 0 0.776959 -0.961179 -0.277036 13 1 0 1.248762 0.972811 2.913220 14 1 0 2.121791 -0.057144 1.689602 15 1 0 1.832758 -1.944096 2.754654 16 1 0 0.912800 -1.220514 4.151198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380624 0.000000 3 C 2.414031 1.380624 0.000000 4 C 3.226123 2.801164 2.140169 0.000000 5 C 2.801164 2.775667 2.801164 1.380624 0.000000 6 C 2.140169 2.801164 3.226123 2.414031 1.380624 7 H 1.073899 2.127411 3.376952 4.103870 3.402727 8 H 2.104758 1.076466 2.104758 3.334957 3.136527 9 H 3.334957 3.136527 3.334957 2.104758 1.076466 10 H 2.418252 3.250292 3.464025 2.705758 2.120583 11 H 2.567333 3.402727 4.103870 3.376952 2.127411 12 H 1.081480 2.120583 2.705758 3.464025 3.250292 13 H 3.376952 2.127411 1.073899 2.567333 3.402727 14 H 2.705758 2.120583 1.081480 2.418252 3.250292 15 H 3.464025 3.250292 2.418252 1.081480 2.120583 16 H 4.103870 3.402727 2.567333 1.073899 2.127411 6 7 8 9 10 6 C 0.000000 7 H 2.567333 0.000000 8 H 3.334957 2.422356 0.000000 9 H 2.104758 3.716549 3.126825 0.000000 10 H 1.081480 2.979017 4.017473 3.050401 0.000000 11 H 1.073899 2.540892 3.716549 2.422356 1.822150 12 H 2.418252 1.822150 3.050401 4.017473 2.185970 13 H 4.103870 4.246237 2.422356 3.716549 4.437901 14 H 3.464025 3.760406 3.050401 4.017473 3.357377 15 H 2.705758 4.437901 4.017473 3.050401 2.548239 16 H 3.376952 4.948400 3.716549 2.422356 3.760406 11 12 13 14 15 11 H 0.000000 12 H 2.979017 0.000000 13 H 4.948400 3.760406 0.000000 14 H 4.437901 2.548239 1.822150 0.000000 15 H 3.760406 3.357377 2.979017 2.185970 0.000000 16 H 4.246237 4.437901 2.540892 2.979017 1.822150 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 1.207015 1.070085 0.177453 2 6 0 0.000000 1.387834 -0.412693 3 6 0 -1.207015 1.070085 0.177453 4 6 0 -1.207015 -1.070085 0.177453 5 6 0 0.000000 -1.387834 -0.412693 6 6 0 1.207015 -1.070085 0.177453 7 1 0 2.123119 1.270446 -0.345872 8 1 0 0.000000 1.563412 -1.474743 9 1 0 0.000000 -1.563412 -1.474743 10 1 0 1.274119 -1.092985 1.256606 11 1 0 2.123119 -1.270446 -0.345872 12 1 0 1.274119 1.092985 1.256606 13 1 0 -2.123119 1.270446 -0.345872 14 1 0 -1.274119 1.092985 1.256606 15 1 0 -1.274119 -1.092985 1.256606 16 1 0 -2.123119 -1.270446 -0.345872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337076 3.7640665 2.3829008 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 228.8446689202 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) = -231.602563159 A.U. after 8 cycles Convg = 0.5869D-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 0.005004613 -0.002194795 -0.001140999 2 6 -0.001494484 0.001371578 0.000391468 3 6 0.003968158 -0.002891530 -0.002656677 4 6 0.004147168 -0.001722864 -0.003316307 5 6 -0.001704882 -0.000002006 0.001166759 6 6 0.005183624 -0.001026129 -0.001800629 7 1 0.000875438 -0.000029054 -0.000767721 8 1 -0.000091481 0.000098909 0.000017090 9 1 -0.000108658 -0.000013234 0.000080386 10 1 -0.005238431 0.001241049 0.001611249 11 1 0.000752545 -0.000831361 -0.000314874 12 1 -0.005130964 0.001942642 0.001215249 13 1 0.001024046 0.000070845 -0.000550401 14 1 -0.003990189 0.002709503 0.002883481 15 1 -0.004097656 0.002007911 0.003279481 16 1 0.000901153 -0.000731462 -0.000097555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005238431 RMS 0.002349512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005411976 RMS 0.001225252 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 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00584 0.01404 0.01616 0.01983 0.02930 Eigenvalues --- 0.04014 0.04067 0.05266 0.05371 0.05696 Eigenvalues --- 0.06262 0.06286 0.06409 0.06602 0.06726 Eigenvalues --- 0.07569 0.07877 0.08185 0.08279 0.08684 Eigenvalues --- 0.09792 0.09980 0.13599 0.14956 0.14979 Eigenvalues --- 0.15882 0.19278 0.21155 0.34365 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.35871 0.37449 0.38594 0.40635 Eigenvalues --- 0.42233 0.443391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01094 0.00947 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00442 -0.00442 -0.00884 0.01094 -0.00947 A10 A11 A12 A13 A14 1 -0.01017 0.01354 0.00120 0.00883 -0.01354 A15 A16 A17 A18 A19 1 0.01017 0.00947 -0.01094 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00442 -0.00442 -0.00947 0.01094 0.00120 A25 A26 A27 A28 A29 1 0.00883 0.01017 -0.01354 -0.00884 0.01354 A30 D1 D2 D3 D4 1 -0.01017 -0.08355 -0.08266 -0.08943 -0.08854 D5 D6 D7 D8 D9 1 -0.09723 -0.08355 -0.08944 -0.09633 -0.08266 D10 D11 D12 D13 D14 1 -0.08854 0.20347 0.21087 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21523 0.21218 0.21087 0.21827 0.21523 D20 D21 D22 D23 D24 1 -0.09723 -0.09633 -0.08943 -0.08854 -0.08355 D25 D26 D27 D28 D29 1 -0.08266 -0.08944 -0.08355 -0.08854 -0.08266 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 0.20347 0.21087 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21523 0.21218 0.21087 0.21827 D40 D41 D42 1 0.21523 -0.09723 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 0.00300 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01404 3 R3 0.00301 0.00000 0.00023 0.01616 4 R4 -0.05289 -0.00300 0.00000 0.01983 5 R5 0.00000 0.00000 -0.00006 0.02930 6 R6 0.58327 0.00000 0.00000 0.04014 7 R7 -0.00410 0.00000 0.00000 0.04067 8 R8 -0.00301 0.00000 0.00000 0.05266 9 R9 -0.05289 0.00300 0.00000 0.05371 10 R10 -0.00301 0.00000 0.00207 0.05696 11 R11 -0.00410 0.00000 0.00194 0.06262 12 R12 0.05289 -0.00300 0.00000 0.06286 13 R13 0.00000 0.00000 0.00000 0.06409 14 R14 0.00301 0.00000 0.00000 0.06602 15 R15 0.00410 0.00000 0.00000 0.06726 16 R16 -0.58327 0.00000 -0.00072 0.07569 17 A1 -0.04375 -0.01094 0.00000 0.07877 18 A2 -0.01368 0.00947 0.00000 0.08185 19 A3 -0.02072 -0.00120 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08684 21 A5 -0.00671 0.00442 0.00000 0.09792 22 A6 0.00671 -0.00442 0.00031 0.09980 23 A7 -0.11007 -0.00884 0.00075 0.13599 24 A8 0.04375 0.01094 0.00000 0.14956 25 A9 0.01368 -0.00947 0.00000 0.14979 26 A10 -0.04300 -0.01017 0.00000 0.15882 27 A11 -0.00043 0.01354 0.00000 0.19278 28 A12 0.02072 0.00120 -0.00122 0.21155 29 A13 -0.11007 0.00883 0.00214 0.34365 30 A14 -0.00043 -0.01354 0.00000 0.34435 31 A15 -0.04300 0.01017 0.00000 0.34435 32 A16 0.01368 0.00947 0.00000 0.34435 33 A17 0.04375 -0.01094 0.00000 0.34440 34 A18 0.02072 -0.00120 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00671 0.00442 0.00000 0.34599 37 A21 -0.00671 -0.00442 -0.00121 0.35871 38 A22 -0.01368 -0.00947 -0.01033 0.37449 39 A23 -0.04375 0.01094 0.00000 0.38594 40 A24 -0.02072 0.00120 0.00000 0.40635 41 A25 0.11007 0.00883 0.00000 0.42233 42 A26 0.04300 0.01017 0.00293 0.44339 43 A27 0.00043 -0.01354 0.000001000.00000 44 A28 0.11007 -0.00884 0.000001000.00000 45 A29 0.00043 0.01354 0.000001000.00000 46 A30 0.04300 -0.01017 0.000001000.00000 47 D1 0.16510 -0.08355 0.000001000.00000 48 D2 0.16374 -0.08266 0.000001000.00000 49 D3 -0.00508 -0.08943 0.000001000.00000 50 D4 -0.00644 -0.08854 0.000001000.00000 51 D5 0.05530 -0.09723 0.000001000.00000 52 D6 0.16510 -0.08355 0.000001000.00000 53 D7 -0.00508 -0.08944 0.000001000.00000 54 D8 0.05394 -0.09633 0.000001000.00000 55 D9 0.16374 -0.08266 0.000001000.00000 56 D10 -0.00644 -0.08854 0.000001000.00000 57 D11 0.00000 0.20347 0.000001000.00000 58 D12 -0.00338 0.21087 0.000001000.00000 59 D13 0.01273 0.20783 0.000001000.00000 60 D14 -0.01273 0.20783 0.000001000.00000 61 D15 -0.01611 0.21523 0.000001000.00000 62 D16 0.00000 0.21218 0.000001000.00000 63 D17 0.00338 0.21087 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01611 0.21523 0.000001000.00000 66 D20 -0.05530 -0.09723 0.000001000.00000 67 D21 -0.05394 -0.09633 0.000001000.00000 68 D22 0.00508 -0.08943 0.000001000.00000 69 D23 0.00644 -0.08854 0.000001000.00000 70 D24 -0.16510 -0.08355 0.000001000.00000 71 D25 -0.16374 -0.08266 0.000001000.00000 72 D26 0.00508 -0.08944 0.000001000.00000 73 D27 -0.16510 -0.08355 0.000001000.00000 74 D28 0.00644 -0.08854 0.000001000.00000 75 D29 -0.16374 -0.08266 0.000001000.00000 76 D30 0.05530 -0.09723 0.000001000.00000 77 D31 0.05394 -0.09633 0.000001000.00000 78 D32 0.00000 0.20347 0.000001000.00000 79 D33 -0.00338 0.21087 0.000001000.00000 80 D34 0.01273 0.20783 0.000001000.00000 81 D35 -0.01273 0.20783 0.000001000.00000 82 D36 -0.01611 0.21523 0.000001000.00000 83 D37 0.00000 0.21218 0.000001000.00000 84 D38 0.00338 0.21087 0.000001000.00000 85 D39 0.00000 0.21827 0.000001000.00000 86 D40 0.01611 0.21523 0.000001000.00000 87 D41 -0.05530 -0.09723 0.000001000.00000 88 D42 -0.05394 -0.09633 0.000001000.00000 RFO step: Lambda0=5.835606366D-03 Lambda=-4.78103953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549138 RMS(Int)= 0.00003286 Iteration 2 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60900 0.00074 0.00000 0.00098 0.00036 2.60937 R2 2.02937 -0.00031 0.00000 -0.00014 -0.00014 2.02924 R3 2.04370 -0.00541 0.00000 -0.01385 -0.00898 2.03472 R4 2.60900 0.00074 0.00000 0.00090 0.00036 2.60937 R5 2.03423 0.00013 0.00000 0.00019 0.00019 2.03441 R6 4.04433 0.00062 0.00000 0.00403 0.00468 4.04901 R7 2.02937 -0.00031 0.00000 -0.00014 -0.00014 2.02924 R8 2.04370 -0.00541 0.00000 -0.01385 -0.00898 2.03472 R9 2.60900 0.00074 0.00000 0.00098 0.00036 2.60937 R10 2.04370 -0.00541 0.00000 -0.01385 -0.00898 2.03472 R11 2.02937 -0.00031 0.00000 -0.00014 -0.00014 2.02924 R12 2.60900 0.00074 0.00000 0.00090 0.00036 2.60937 R13 2.03423 0.00013 0.00000 0.00019 0.00019 2.03441 R14 2.04370 -0.00541 0.00000 -0.01385 -0.00898 2.03472 R15 2.02937 -0.00031 0.00000 -0.00014 -0.00014 2.02924 R16 4.04433 0.00062 0.00000 0.00403 0.00468 4.04901 A1 2.08812 0.00001 0.00000 0.00011 -0.00003 2.08809 A2 2.06678 0.00053 0.00000 0.00846 0.00553 2.07231 A3 2.01461 -0.00080 0.00000 -0.01253 -0.00824 2.00636 A4 2.12779 -0.00063 0.00000 -0.00519 -0.00337 2.12442 A5 2.04796 0.00032 0.00000 0.00234 0.00131 2.04927 A6 2.04796 0.00032 0.00000 0.00222 0.00131 2.04927 A7 1.80303 0.00009 0.00000 0.00050 0.00054 1.80357 A8 2.08812 0.00001 0.00000 0.00041 -0.00003 2.08809 A9 2.06678 0.00053 0.00000 0.00820 0.00553 2.07231 A10 1.75847 0.00016 0.00000 0.00367 0.00306 1.76153 A11 1.59197 0.00022 0.00000 0.00315 0.00155 1.59353 A12 2.01461 -0.00080 0.00000 -0.01249 -0.00824 2.00636 A13 1.80303 0.00009 0.00000 0.00075 0.00054 1.80357 A14 1.59197 0.00022 0.00000 0.00277 0.00155 1.59353 A15 1.75847 0.00016 0.00000 0.00395 0.00306 1.76153 A16 2.06678 0.00053 0.00000 0.00846 0.00553 2.07231 A17 2.08812 0.00001 0.00000 0.00011 -0.00003 2.08809 A18 2.01461 -0.00080 0.00000 -0.01253 -0.00824 2.00636 A19 2.12779 -0.00063 0.00000 -0.00519 -0.00337 2.12442 A20 2.04796 0.00032 0.00000 0.00234 0.00131 2.04927 A21 2.04796 0.00032 0.00000 0.00222 0.00131 2.04927 A22 2.06678 0.00053 0.00000 0.00820 0.00553 2.07231 A23 2.08812 0.00001 0.00000 0.00041 -0.00003 2.08809 A24 2.01461 -0.00080 0.00000 -0.01249 -0.00824 2.00636 A25 1.80303 0.00009 0.00000 0.00075 0.00054 1.80357 A26 1.75847 0.00016 0.00000 0.00395 0.00306 1.76153 A27 1.59197 0.00022 0.00000 0.00277 0.00155 1.59353 A28 1.80303 0.00009 0.00000 0.00050 0.00054 1.80357 A29 1.59197 0.00022 0.00000 0.00315 0.00155 1.59353 A30 1.75847 0.00016 0.00000 0.00367 0.00306 1.76153 D1 3.06472 0.00043 0.00000 0.00570 0.00490 3.06962 D2 0.29662 0.00035 0.00000 0.00705 0.00684 0.30346 D3 -0.59326 -0.00033 0.00000 -0.00623 -0.00323 -0.59649 D4 2.92182 -0.00041 0.00000 -0.00488 -0.00128 2.92054 D5 -1.13085 -0.00016 0.00000 -0.00291 -0.00073 -1.13158 D6 -3.06472 -0.00043 0.00000 -0.00801 -0.00490 -3.06962 D7 0.59326 0.00033 0.00000 0.00375 0.00323 0.59649 D8 1.63725 -0.00008 0.00000 -0.00424 -0.00267 1.63458 D9 -0.29662 -0.00035 0.00000 -0.00934 -0.00684 -0.30346 D10 -2.92182 0.00041 0.00000 0.00243 0.00128 -2.92054 D11 0.00000 0.00000 0.00000 0.00282 0.00000 0.00000 D12 2.08765 0.00063 0.00000 0.01253 0.00628 2.09393 D13 -2.16783 -0.00011 0.00000 0.00077 -0.00146 -2.16929 D14 2.16783 0.00011 0.00000 0.00499 0.00146 2.16929 D15 -2.02771 0.00075 0.00000 0.01470 0.00774 -2.01996 D16 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 D17 -2.08765 -0.00063 0.00000 -0.00668 -0.00628 -2.09393 D18 0.00000 0.00000 0.00000 0.00303 0.00000 0.00000 D19 2.02771 -0.00075 0.00000 -0.00873 -0.00774 2.01996 D20 1.13085 0.00016 0.00000 0.00022 0.00073 1.13158 D21 -1.63725 0.00008 0.00000 0.00157 0.00267 -1.63458 D22 -0.59326 -0.00033 0.00000 -0.00623 -0.00323 -0.59649 D23 2.92182 -0.00041 0.00000 -0.00488 -0.00128 2.92054 D24 3.06472 0.00043 0.00000 0.00570 0.00490 3.06962 D25 0.29662 0.00035 0.00000 0.00705 0.00684 0.30346 D26 0.59326 0.00033 0.00000 0.00375 0.00323 0.59649 D27 -3.06472 -0.00043 0.00000 -0.00801 -0.00490 -3.06962 D28 -2.92182 0.00041 0.00000 0.00243 0.00128 -2.92054 D29 -0.29662 -0.00035 0.00000 -0.00934 -0.00684 -0.30346 D30 1.13085 0.00016 0.00000 0.00022 0.00073 1.13158 D31 -1.63725 0.00008 0.00000 0.00157 0.00267 -1.63458 D32 0.00000 0.00000 0.00000 0.00282 0.00000 0.00000 D33 -2.08765 -0.00063 0.00000 -0.00668 -0.00628 -2.09393 D34 2.16783 0.00011 0.00000 0.00499 0.00146 2.16929 D35 -2.16783 -0.00011 0.00000 0.00077 -0.00146 -2.16929 D36 2.02771 -0.00075 0.00000 -0.00873 -0.00774 2.01996 D37 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 D38 2.08765 0.00063 0.00000 0.01253 0.00628 2.09393 D39 0.00000 0.00000 0.00000 0.00303 0.00000 0.00000 D40 -2.02771 0.00075 0.00000 0.01470 0.00774 -2.01996 D41 -1.13085 -0.00016 0.00000 -0.00291 -0.00073 -1.13158 D42 1.63725 -0.00008 0.00000 -0.00424 -0.00267 1.63458 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.011957 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-2.107940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095158 -0.568247 0.226908 2 6 0 0.086615 0.347258 1.244486 3 6 0 1.177830 0.287493 2.088483 4 6 0 0.894525 -1.562062 3.132427 5 6 0 -0.280921 -2.052198 2.598810 6 6 0 -0.378463 -2.417801 1.270852 7 1 0 -0.988668 -0.531067 -0.367532 8 1 0 -0.781893 0.878737 1.594078 9 1 0 -1.195341 -1.820449 3.117579 10 1 0 0.481598 -2.850164 0.788465 11 1 0 -1.325808 -2.732079 0.874785 12 1 0 0.771374 -0.958361 -0.279326 13 1 0 1.252347 0.975408 2.909654 14 1 0 2.120127 -0.051690 1.693045 15 1 0 1.830350 -1.943494 2.760836 16 1 0 0.915207 -1.225604 4.151971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380817 0.000000 3 C 2.412105 1.380817 0.000000 4 C 3.226326 2.804023 2.142646 0.000000 5 C 2.804023 2.779688 2.804023 1.380817 0.000000 6 C 2.142646 2.804023 3.226326 2.412105 1.380817 7 H 1.073826 2.127508 3.375761 4.105981 3.407922 8 H 2.105831 1.076565 2.105831 3.336824 3.138605 9 H 3.336824 3.138605 3.336824 2.105831 1.076565 10 H 2.419740 3.253840 3.466941 2.706266 2.120268 11 H 2.572240 3.407922 4.105981 3.375761 2.127508 12 H 1.076726 2.120268 2.706266 3.466941 3.253840 13 H 3.375761 2.127508 1.073826 2.572240 3.407922 14 H 2.706266 2.120268 1.076726 2.419740 3.253840 15 H 3.466941 3.253840 2.419740 1.076726 2.120268 16 H 4.105981 3.407922 2.572240 1.073826 2.127508 6 7 8 9 10 6 C 0.000000 7 H 2.572240 0.000000 8 H 3.336824 2.424504 0.000000 9 H 2.105831 3.721723 3.126915 0.000000 10 H 1.076726 2.979299 4.018722 3.049133 0.000000 11 H 1.073826 2.549798 3.721723 2.424504 1.813314 12 H 2.419740 1.813314 3.049133 4.018722 2.191590 13 H 4.105981 4.246359 2.424504 3.721723 4.441678 14 H 3.466941 3.760371 3.049133 4.018722 3.366675 15 H 2.706266 4.441678 4.018722 3.049133 2.555667 16 H 3.375761 4.953083 3.721723 2.424504 3.760371 11 12 13 14 15 11 H 0.000000 12 H 2.979299 0.000000 13 H 4.953083 3.760371 0.000000 14 H 4.441678 2.555667 1.813314 0.000000 15 H 3.760371 3.366675 2.979299 2.191590 0.000000 16 H 4.246359 4.441678 2.549798 2.979299 1.813314 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 1.206052 1.071323 0.178246 2 6 0 0.000000 1.389844 -0.413900 3 6 0 -1.206052 1.071323 0.178246 4 6 0 -1.206052 -1.071323 0.178246 5 6 0 0.000000 -1.389844 -0.413900 6 6 0 1.206052 -1.071323 0.178246 7 1 0 2.123179 1.274899 -0.341886 8 1 0 0.000000 1.563458 -1.476373 9 1 0 0.000000 -1.563458 -1.476373 10 1 0 1.277833 -1.095795 1.252298 11 1 0 2.123179 -1.274899 -0.341886 12 1 0 1.277833 1.095795 1.252298 13 1 0 -2.123179 1.274899 -0.341886 14 1 0 -1.277833 1.095795 1.252298 15 1 0 -1.277833 -1.095795 1.252298 16 1 0 -2.123179 -1.274899 -0.341886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369493 3.7549844 2.3799853 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 228.8086800531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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) = -231.602771538 A.U. after 8 cycles Convg = 0.7149D-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 0.001542494 -0.001051057 -0.000603599 2 6 -0.000704982 0.000203878 0.000388363 3 6 0.001568530 -0.001033555 -0.000565525 4 6 0.001676752 -0.000327026 -0.000964311 5 6 -0.000676834 0.000387644 0.000284640 6 6 0.001650716 -0.000344528 -0.001002385 7 1 0.000253000 -0.000058503 -0.000319703 8 1 0.000121192 0.000124346 -0.000140034 9 1 0.000070528 -0.000206417 0.000046658 10 1 -0.001823209 0.000421267 0.000603631 11 1 0.000216317 -0.000297989 -0.000184530 12 1 -0.001777849 0.000717398 0.000436486 13 1 0.000394405 0.000036553 -0.000112917 14 1 -0.001411712 0.000963526 0.000971913 15 1 -0.001457072 0.000667395 0.001139058 16 1 0.000357722 -0.000202932 0.000022256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823209 RMS 0.000829331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001895927 RMS 0.000441712 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 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00583 0.01403 0.01616 0.01985 0.02028 Eigenvalues --- 0.04007 0.04072 0.05184 0.05262 0.05355 Eigenvalues --- 0.06281 0.06415 0.06480 0.06592 0.06730 Eigenvalues --- 0.07638 0.07860 0.08183 0.08279 0.08682 Eigenvalues --- 0.09807 0.09996 0.10839 0.14939 0.14962 Eigenvalues --- 0.15891 0.19254 0.19921 0.34309 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.35418 0.37690 0.38596 0.40622 Eigenvalues --- 0.42230 0.435641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01088 0.00940 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00446 -0.00446 -0.00881 0.01088 -0.00940 A10 A11 A12 A13 A14 1 -0.01015 0.01357 0.00119 0.00881 -0.01357 A15 A16 A17 A18 A19 1 0.01015 0.00940 -0.01088 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00446 -0.00446 -0.00940 0.01088 0.00119 A25 A26 A27 A28 A29 1 0.00881 0.01015 -0.01357 -0.00881 0.01357 A30 D1 D2 D3 D4 1 -0.01015 -0.08351 -0.08260 -0.08936 -0.08845 D5 D6 D7 D8 D9 1 -0.09716 -0.08351 -0.08936 -0.09625 -0.08260 D10 D11 D12 D13 D14 1 -0.08845 0.20363 0.21096 0.20788 0.20788 D15 D16 D17 D18 D19 1 0.21521 0.21213 0.21096 0.21828 0.21521 D20 D21 D22 D23 D24 1 -0.09716 -0.09625 -0.08936 -0.08845 -0.08351 D25 D26 D27 D28 D29 1 -0.08260 -0.08936 -0.08351 -0.08845 -0.08260 D30 D31 D32 D33 D34 1 -0.09716 -0.09625 0.20363 0.21096 0.20788 D35 D36 D37 D38 D39 1 0.20788 0.21521 0.21213 0.21096 0.21828 D40 D41 D42 1 0.21521 -0.09716 -0.09625 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01403 3 R3 0.00301 0.00000 -0.00018 0.01616 4 R4 -0.05292 -0.00300 0.00000 0.01985 5 R5 0.00000 0.00000 -0.00016 0.02028 6 R6 0.58315 0.00000 0.00000 0.04007 7 R7 -0.00410 0.00000 0.00000 0.04072 8 R8 -0.00301 0.00000 0.00081 0.05184 9 R9 -0.05292 0.00300 0.00000 0.05262 10 R10 -0.00301 0.00000 0.00000 0.05355 11 R11 -0.00410 0.00000 0.00000 0.06281 12 R12 0.05292 -0.00300 0.00000 0.06415 13 R13 0.00000 0.00000 0.00054 0.06480 14 R14 0.00301 0.00000 0.00000 0.06592 15 R15 0.00410 0.00000 0.00000 0.06730 16 R16 -0.58315 0.00000 0.00009 0.07638 17 A1 -0.04412 -0.01088 0.00000 0.07860 18 A2 -0.01401 0.00940 0.00000 0.08183 19 A3 -0.02080 -0.00119 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00669 0.00446 0.00000 0.09807 22 A6 0.00669 -0.00446 -0.00008 0.09996 23 A7 -0.11003 -0.00881 -0.00021 0.10839 24 A8 0.04412 0.01088 0.00000 0.14939 25 A9 0.01401 -0.00940 0.00000 0.14962 26 A10 -0.04286 -0.01015 0.00000 0.15891 27 A11 -0.00007 0.01357 0.00000 0.19254 28 A12 0.02080 0.00119 0.00002 0.19921 29 A13 -0.11003 0.00881 0.00102 0.34309 30 A14 -0.00007 -0.01357 0.00000 0.34435 31 A15 -0.04286 0.01015 0.00000 0.34435 32 A16 0.01401 0.00940 0.00000 0.34435 33 A17 0.04412 -0.01088 0.00000 0.34440 34 A18 0.02080 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00669 0.00446 0.00000 0.34599 37 A21 -0.00669 -0.00446 -0.00097 0.35418 38 A22 -0.01401 -0.00940 -0.00346 0.37690 39 A23 -0.04412 0.01088 0.00000 0.38596 40 A24 -0.02080 0.00119 0.00000 0.40622 41 A25 0.11003 0.00881 0.00000 0.42230 42 A26 0.04286 0.01015 0.00146 0.43564 43 A27 0.00007 -0.01357 0.000001000.00000 44 A28 0.11003 -0.00881 0.000001000.00000 45 A29 0.00007 0.01357 0.000001000.00000 46 A30 0.04286 -0.01015 0.000001000.00000 47 D1 0.16508 -0.08351 0.000001000.00000 48 D2 0.16371 -0.08260 0.000001000.00000 49 D3 -0.00521 -0.08936 0.000001000.00000 50 D4 -0.00657 -0.08845 0.000001000.00000 51 D5 0.05552 -0.09716 0.000001000.00000 52 D6 0.16508 -0.08351 0.000001000.00000 53 D7 -0.00521 -0.08936 0.000001000.00000 54 D8 0.05415 -0.09625 0.000001000.00000 55 D9 0.16371 -0.08260 0.000001000.00000 56 D10 -0.00657 -0.08845 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00338 0.21096 0.000001000.00000 59 D13 0.01286 0.20788 0.000001000.00000 60 D14 -0.01286 0.20788 0.000001000.00000 61 D15 -0.01624 0.21521 0.000001000.00000 62 D16 0.00000 0.21213 0.000001000.00000 63 D17 0.00338 0.21096 0.000001000.00000 64 D18 0.00000 0.21828 0.000001000.00000 65 D19 0.01624 0.21521 0.000001000.00000 66 D20 -0.05552 -0.09716 0.000001000.00000 67 D21 -0.05415 -0.09625 0.000001000.00000 68 D22 0.00521 -0.08936 0.000001000.00000 69 D23 0.00657 -0.08845 0.000001000.00000 70 D24 -0.16508 -0.08351 0.000001000.00000 71 D25 -0.16371 -0.08260 0.000001000.00000 72 D26 0.00521 -0.08936 0.000001000.00000 73 D27 -0.16508 -0.08351 0.000001000.00000 74 D28 0.00657 -0.08845 0.000001000.00000 75 D29 -0.16371 -0.08260 0.000001000.00000 76 D30 0.05552 -0.09716 0.000001000.00000 77 D31 0.05415 -0.09625 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00338 0.21096 0.000001000.00000 80 D34 0.01286 0.20788 0.000001000.00000 81 D35 -0.01286 0.20788 0.000001000.00000 82 D36 -0.01624 0.21521 0.000001000.00000 83 D37 0.00000 0.21213 0.000001000.00000 84 D38 0.00338 0.21096 0.000001000.00000 85 D39 0.00000 0.21828 0.000001000.00000 86 D40 0.01624 0.21521 0.000001000.00000 87 D41 -0.05552 -0.09716 0.000001000.00000 88 D42 -0.05415 -0.09625 0.000001000.00000 RFO step: Lambda0=5.829469159D-03 Lambda=-6.33725497D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232172 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60937 0.00060 0.00000 0.00126 0.00105 2.61041 R2 2.02924 -0.00004 0.00000 0.00023 0.00023 2.02947 R3 2.03472 -0.00190 0.00000 -0.00490 -0.00319 2.03153 R4 2.60937 0.00060 0.00000 0.00124 0.00105 2.61041 R5 2.03441 -0.00008 0.00000 -0.00051 -0.00051 2.03390 R6 4.04901 -0.00006 0.00000 -0.00428 -0.00405 4.04496 R7 2.02924 -0.00004 0.00000 0.00023 0.00023 2.02947 R8 2.03472 -0.00190 0.00000 -0.00490 -0.00319 2.03153 R9 2.60937 0.00060 0.00000 0.00126 0.00105 2.61041 R10 2.03472 -0.00190 0.00000 -0.00490 -0.00319 2.03153 R11 2.02924 -0.00004 0.00000 0.00023 0.00023 2.02947 R12 2.60937 0.00060 0.00000 0.00124 0.00105 2.61041 R13 2.03441 -0.00008 0.00000 -0.00051 -0.00051 2.03390 R14 2.03472 -0.00190 0.00000 -0.00490 -0.00319 2.03153 R15 2.02924 -0.00004 0.00000 0.00023 0.00023 2.02947 R16 4.04901 -0.00006 0.00000 -0.00428 -0.00405 4.04496 A1 2.08809 0.00006 0.00000 0.00045 0.00040 2.08849 A2 2.07231 0.00016 0.00000 0.00249 0.00146 2.07377 A3 2.00636 -0.00029 0.00000 -0.00489 -0.00338 2.00298 A4 2.12442 0.00008 0.00000 0.00016 0.00080 2.12522 A5 2.04927 -0.00002 0.00000 0.00027 -0.00009 2.04918 A6 2.04927 -0.00002 0.00000 0.00023 -0.00009 2.04918 A7 1.80357 -0.00006 0.00000 0.00021 0.00023 1.80380 A8 2.08809 0.00006 0.00000 0.00055 0.00040 2.08849 A9 2.07231 0.00016 0.00000 0.00240 0.00146 2.07377 A10 1.76153 0.00007 0.00000 0.00188 0.00167 1.76320 A11 1.59353 0.00012 0.00000 0.00150 0.00094 1.59447 A12 2.00636 -0.00029 0.00000 -0.00488 -0.00338 2.00298 A13 1.80357 -0.00006 0.00000 0.00030 0.00023 1.80380 A14 1.59353 0.00012 0.00000 0.00137 0.00094 1.59447 A15 1.76153 0.00007 0.00000 0.00198 0.00167 1.76320 A16 2.07231 0.00016 0.00000 0.00249 0.00146 2.07377 A17 2.08809 0.00006 0.00000 0.00045 0.00040 2.08849 A18 2.00636 -0.00029 0.00000 -0.00489 -0.00338 2.00298 A19 2.12442 0.00008 0.00000 0.00016 0.00080 2.12522 A20 2.04927 -0.00002 0.00000 0.00027 -0.00009 2.04918 A21 2.04927 -0.00002 0.00000 0.00023 -0.00009 2.04918 A22 2.07231 0.00016 0.00000 0.00240 0.00146 2.07377 A23 2.08809 0.00006 0.00000 0.00055 0.00040 2.08849 A24 2.00636 -0.00029 0.00000 -0.00488 -0.00338 2.00298 A25 1.80357 -0.00006 0.00000 0.00030 0.00023 1.80380 A26 1.76153 0.00007 0.00000 0.00198 0.00167 1.76320 A27 1.59353 0.00012 0.00000 0.00137 0.00094 1.59447 A28 1.80357 -0.00006 0.00000 0.00021 0.00023 1.80380 A29 1.59353 0.00012 0.00000 0.00150 0.00094 1.59447 A30 1.76153 0.00007 0.00000 0.00188 0.00167 1.76320 D1 3.06962 0.00016 0.00000 0.00179 0.00150 3.07113 D2 0.30346 0.00004 0.00000 -0.00026 -0.00033 0.30314 D3 -0.59649 -0.00008 0.00000 -0.00372 -0.00266 -0.59914 D4 2.92054 -0.00020 0.00000 -0.00576 -0.00449 2.91605 D5 -1.13158 -0.00008 0.00000 0.00015 0.00092 -1.13065 D6 -3.06962 -0.00016 0.00000 -0.00260 -0.00150 -3.07113 D7 0.59649 0.00008 0.00000 0.00284 0.00266 0.59914 D8 1.63458 0.00004 0.00000 0.00221 0.00276 1.63734 D9 -0.30346 -0.00004 0.00000 -0.00055 0.00033 -0.30314 D10 -2.92054 0.00020 0.00000 0.00490 0.00449 -2.91605 D11 0.00000 0.00000 0.00000 0.00099 0.00000 0.00000 D12 2.09393 0.00019 0.00000 0.00402 0.00182 2.09576 D13 -2.16929 -0.00008 0.00000 -0.00045 -0.00123 -2.17052 D14 2.16929 0.00008 0.00000 0.00247 0.00123 2.17052 D15 -2.01996 0.00026 0.00000 0.00550 0.00305 -2.01691 D16 0.00000 0.00000 0.00000 0.00103 0.00000 0.00000 D17 -2.09393 -0.00019 0.00000 -0.00197 -0.00182 -2.09576 D18 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 D19 2.01996 -0.00026 0.00000 -0.00340 -0.00305 2.01691 D20 1.13158 0.00008 0.00000 -0.00110 -0.00092 1.13065 D21 -1.63458 -0.00004 0.00000 -0.00315 -0.00276 -1.63734 D22 -0.59649 -0.00008 0.00000 -0.00372 -0.00266 -0.59914 D23 2.92054 -0.00020 0.00000 -0.00576 -0.00449 2.91605 D24 3.06962 0.00016 0.00000 0.00179 0.00150 3.07113 D25 0.30346 0.00004 0.00000 -0.00026 -0.00033 0.30314 D26 0.59649 0.00008 0.00000 0.00284 0.00266 0.59914 D27 -3.06962 -0.00016 0.00000 -0.00260 -0.00150 -3.07113 D28 -2.92054 0.00020 0.00000 0.00490 0.00449 -2.91605 D29 -0.30346 -0.00004 0.00000 -0.00055 0.00033 -0.30314 D30 1.13158 0.00008 0.00000 -0.00110 -0.00092 1.13065 D31 -1.63458 -0.00004 0.00000 -0.00315 -0.00276 -1.63734 D32 0.00000 0.00000 0.00000 0.00099 0.00000 0.00000 D33 -2.09393 -0.00019 0.00000 -0.00197 -0.00182 -2.09576 D34 2.16929 0.00008 0.00000 0.00247 0.00123 2.17052 D35 -2.16929 -0.00008 0.00000 -0.00045 -0.00123 -2.17052 D36 2.01996 -0.00026 0.00000 -0.00340 -0.00305 2.01691 D37 0.00000 0.00000 0.00000 0.00103 0.00000 0.00000 D38 2.09393 0.00019 0.00000 0.00402 0.00182 2.09576 D39 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 D40 -2.01996 0.00026 0.00000 0.00550 0.00305 -2.01691 D41 -1.13158 -0.00008 0.00000 0.00015 0.00092 -1.13065 D42 1.63458 0.00004 0.00000 0.00221 0.00276 1.63734 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.006455 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-2.813756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095831 -0.569382 0.226913 2 6 0 0.086798 0.346595 1.244665 3 6 0 1.177953 0.286892 2.089652 4 6 0 0.894931 -1.560812 3.132551 5 6 0 -0.280570 -2.051764 2.598371 6 6 0 -0.378852 -2.417086 1.269813 7 1 0 -0.988584 -0.530974 -0.368808 8 1 0 -0.780776 0.880071 1.592701 9 1 0 -1.194745 -1.822516 3.118122 10 1 0 0.478208 -2.850483 0.786779 11 1 0 -1.325913 -2.733217 0.874204 12 1 0 0.767959 -0.958848 -0.280916 13 1 0 1.253388 0.976145 2.909779 14 1 0 2.120092 -0.049905 1.696399 15 1 0 1.830341 -1.941540 2.764094 16 1 0 0.916060 -1.226098 4.152791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381371 0.000000 3 C 2.413612 1.381371 0.000000 4 C 3.226031 2.802748 2.140502 0.000000 5 C 2.802748 2.778418 2.802748 1.381371 0.000000 6 C 2.140502 2.802748 3.226031 2.413612 1.381371 7 H 1.073950 2.128349 3.377397 4.107032 3.408553 8 H 2.106049 1.076295 2.106049 3.337221 3.139624 9 H 3.337221 3.139624 3.337221 2.106049 1.076295 10 H 2.417931 3.253332 3.468464 2.709161 2.120273 11 H 2.571822 3.408553 4.107032 3.377397 2.128349 12 H 1.075038 2.120273 2.709161 3.468464 3.253332 13 H 3.377397 2.128349 1.073950 2.571822 3.408553 14 H 2.709161 2.120273 1.075038 2.417931 3.253332 15 H 3.468464 3.253332 2.417931 1.075038 2.120273 16 H 4.107032 3.408553 2.571822 1.073950 2.128349 6 7 8 9 10 6 C 0.000000 7 H 2.571822 0.000000 8 H 3.337221 2.425232 0.000000 9 H 2.106049 3.724146 3.130856 0.000000 10 H 1.075038 2.977748 4.018903 3.048056 0.000000 11 H 1.073950 2.551224 3.724146 2.425232 1.810040 12 H 2.417931 1.810040 3.048056 4.018903 2.191395 13 H 4.107032 4.248174 2.425232 3.724146 4.444222 14 H 3.468464 3.763027 3.048056 4.018903 3.371413 15 H 2.709161 4.444222 4.018903 3.048056 2.562072 16 H 3.377397 4.955373 3.724146 2.425232 3.763027 11 12 13 14 15 11 H 0.000000 12 H 2.977748 0.000000 13 H 4.955373 3.763027 0.000000 14 H 4.444222 2.562072 1.810040 0.000000 15 H 3.763027 3.371413 2.977748 2.191395 0.000000 16 H 4.248174 4.444222 2.551224 2.977748 1.810040 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 1.206806 1.070251 0.178171 2 6 0 0.000000 1.389209 -0.413497 3 6 0 -1.206806 1.070251 0.178171 4 6 0 -1.206806 -1.070251 0.178171 5 6 0 0.000000 -1.389209 -0.413497 6 6 0 1.206806 -1.070251 0.178171 7 1 0 2.124087 1.275612 -0.341243 8 1 0 0.000000 1.565428 -1.475268 9 1 0 0.000000 -1.565428 -1.475268 10 1 0 1.281036 -1.095697 1.250341 11 1 0 2.124087 -1.275612 -0.341243 12 1 0 1.281036 1.095697 1.250341 13 1 0 -2.124087 1.275612 -0.341243 14 1 0 -1.281036 1.095697 1.250341 15 1 0 -1.281036 -1.095697 1.250341 16 1 0 -2.124087 -1.275612 -0.341243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329388 3.7597606 2.3799604 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 228.8203016407 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) = -231.602798756 A.U. after 8 cycles Convg = 0.3602D-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 0.000676219 -0.000305842 -0.000036646 2 6 -0.000193899 0.000243968 0.000020444 3 6 0.000443915 -0.000462003 -0.000376360 4 6 0.000485364 -0.000191404 -0.000529094 5 6 -0.000240176 -0.000058150 0.000190969 6 6 0.000717668 -0.000035243 -0.000189380 7 1 0.000105312 0.000035582 -0.000040687 8 1 -0.000064973 0.000085524 0.000005116 9 1 -0.000081564 -0.000022795 0.000066254 10 1 -0.000577617 0.000116036 0.000208225 11 1 0.000088265 -0.000075708 0.000022129 12 1 -0.000557079 0.000250114 0.000132548 13 1 0.000066468 0.000009471 -0.000097491 14 1 -0.000448394 0.000323175 0.000291485 15 1 -0.000468931 0.000189097 0.000367163 16 1 0.000049422 -0.000101820 -0.000034675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717668 RMS 0.000290284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000600836 RMS 0.000147918 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 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00584 0.01402 0.01498 0.01831 0.01983 Eigenvalues --- 0.04004 0.04069 0.04873 0.05261 0.05350 Eigenvalues --- 0.06276 0.06277 0.06418 0.06594 0.06732 Eigenvalues --- 0.07657 0.07853 0.08181 0.08279 0.08682 Eigenvalues --- 0.09815 0.10041 0.10908 0.14950 0.14973 Eigenvalues --- 0.15896 0.19259 0.20246 0.34414 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.35590 0.37752 0.38586 0.40621 Eigenvalues --- 0.42229 0.446021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01088 0.00941 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00878 0.01088 -0.00941 A10 A11 A12 A13 A14 1 -0.01014 0.01358 0.00119 0.00878 -0.01358 A15 A16 A17 A18 A19 1 0.01014 0.00941 -0.01088 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00941 0.01088 0.00119 A25 A26 A27 A28 A29 1 0.00878 0.01014 -0.01358 -0.00878 0.01358 A30 D1 D2 D3 D4 1 -0.01014 -0.08363 -0.08273 -0.08944 -0.08854 D5 D6 D7 D8 D9 1 -0.09725 -0.08363 -0.08944 -0.09635 -0.08273 D10 D11 D12 D13 D14 1 -0.08854 0.20358 0.21091 0.20782 0.20782 D15 D16 D17 D18 D19 1 0.21515 0.21205 0.21091 0.21824 0.21515 D20 D21 D22 D23 D24 1 -0.09725 -0.09635 -0.08944 -0.08854 -0.08363 D25 D26 D27 D28 D29 1 -0.08273 -0.08944 -0.08363 -0.08854 -0.08273 D30 D31 D32 D33 D34 1 -0.09725 -0.09635 0.20358 0.21091 0.20782 D35 D36 D37 D38 D39 1 0.20782 0.21515 0.21205 0.21091 0.21824 D40 D41 D42 1 0.21515 -0.09725 -0.09635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 0.00300 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01402 3 R3 0.00301 0.00000 -0.00014 0.01498 4 R4 -0.05291 -0.00300 -0.00006 0.01831 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58319 0.00000 0.00000 0.04004 7 R7 -0.00410 0.00000 0.00000 0.04069 8 R8 -0.00301 0.00000 0.00026 0.04873 9 R9 -0.05291 0.00300 0.00000 0.05261 10 R10 -0.00301 0.00000 0.00000 0.05350 11 R11 -0.00410 0.00000 -0.00023 0.06276 12 R12 0.05291 -0.00300 0.00000 0.06277 13 R13 0.00000 0.00000 0.00000 0.06418 14 R14 0.00301 0.00000 0.00000 0.06594 15 R15 0.00410 0.00000 0.00000 0.06732 16 R16 -0.58319 0.00000 0.00006 0.07657 17 A1 -0.04434 -0.01088 0.00000 0.07853 18 A2 -0.01417 0.00941 0.00000 0.08181 19 A3 -0.02087 -0.00119 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00667 0.00444 0.00000 0.09815 22 A6 0.00667 -0.00444 0.00009 0.10041 23 A7 -0.11000 -0.00878 0.00010 0.10908 24 A8 0.04434 0.01088 0.00000 0.14950 25 A9 0.01417 -0.00941 0.00000 0.14973 26 A10 -0.04287 -0.01014 0.00000 0.15896 27 A11 0.00010 0.01358 0.00000 0.19259 28 A12 0.02087 0.00119 -0.00057 0.20246 29 A13 -0.11000 0.00878 0.00014 0.34414 30 A14 0.00010 -0.01358 0.00000 0.34435 31 A15 -0.04287 0.01014 0.00000 0.34435 32 A16 0.01417 0.00941 0.00000 0.34435 33 A17 0.04434 -0.01088 0.00000 0.34440 34 A18 0.02087 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00667 0.00444 0.00000 0.34599 37 A21 -0.00667 -0.00444 0.00008 0.35590 38 A22 -0.01417 -0.00941 -0.00118 0.37752 39 A23 -0.04434 0.01088 0.00000 0.38586 40 A24 -0.02087 0.00119 0.00000 0.40621 41 A25 0.11000 0.00878 0.00000 0.42229 42 A26 0.04287 0.01014 0.00016 0.44602 43 A27 -0.00010 -0.01358 0.000001000.00000 44 A28 0.11000 -0.00878 0.000001000.00000 45 A29 -0.00010 0.01358 0.000001000.00000 46 A30 0.04287 -0.01014 0.000001000.00000 47 D1 0.16502 -0.08363 0.000001000.00000 48 D2 0.16367 -0.08273 0.000001000.00000 49 D3 -0.00527 -0.08944 0.000001000.00000 50 D4 -0.00663 -0.08854 0.000001000.00000 51 D5 0.05543 -0.09725 0.000001000.00000 52 D6 0.16502 -0.08363 0.000001000.00000 53 D7 -0.00527 -0.08944 0.000001000.00000 54 D8 0.05407 -0.09635 0.000001000.00000 55 D9 0.16367 -0.08273 0.000001000.00000 56 D10 -0.00663 -0.08854 0.000001000.00000 57 D11 0.00000 0.20358 0.000001000.00000 58 D12 -0.00335 0.21091 0.000001000.00000 59 D13 0.01297 0.20782 0.000001000.00000 60 D14 -0.01297 0.20782 0.000001000.00000 61 D15 -0.01631 0.21515 0.000001000.00000 62 D16 0.00000 0.21205 0.000001000.00000 63 D17 0.00335 0.21091 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 0.01631 0.21515 0.000001000.00000 66 D20 -0.05543 -0.09725 0.000001000.00000 67 D21 -0.05407 -0.09635 0.000001000.00000 68 D22 0.00527 -0.08944 0.000001000.00000 69 D23 0.00663 -0.08854 0.000001000.00000 70 D24 -0.16502 -0.08363 0.000001000.00000 71 D25 -0.16367 -0.08273 0.000001000.00000 72 D26 0.00527 -0.08944 0.000001000.00000 73 D27 -0.16502 -0.08363 0.000001000.00000 74 D28 0.00663 -0.08854 0.000001000.00000 75 D29 -0.16367 -0.08273 0.000001000.00000 76 D30 0.05543 -0.09725 0.000001000.00000 77 D31 0.05407 -0.09635 0.000001000.00000 78 D32 0.00000 0.20358 0.000001000.00000 79 D33 -0.00335 0.21091 0.000001000.00000 80 D34 0.01297 0.20782 0.000001000.00000 81 D35 -0.01297 0.20782 0.000001000.00000 82 D36 -0.01631 0.21515 0.000001000.00000 83 D37 0.00000 0.21205 0.000001000.00000 84 D38 0.00335 0.21091 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 0.01631 0.21515 0.000001000.00000 87 D41 -0.05543 -0.09725 0.000001000.00000 88 D42 -0.05407 -0.09635 0.000001000.00000 RFO step: Lambda0=5.835571555D-03 Lambda=-9.28474428D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118553 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.00003 0.00000 -0.00010 -0.00004 2.61037 R2 2.02947 -0.00006 0.00000 -0.00006 -0.00006 2.02941 R3 2.03153 -0.00060 0.00000 -0.00150 -0.00198 2.02955 R4 2.61041 -0.00003 0.00000 -0.00009 -0.00004 2.61037 R5 2.03390 0.00010 0.00000 0.00031 0.00031 2.03421 R6 4.04496 0.00010 0.00000 -0.00104 -0.00110 4.04386 R7 2.02947 -0.00006 0.00000 -0.00006 -0.00006 2.02941 R8 2.03153 -0.00060 0.00000 -0.00150 -0.00198 2.02955 R9 2.61041 -0.00003 0.00000 -0.00010 -0.00004 2.61037 R10 2.03153 -0.00060 0.00000 -0.00150 -0.00198 2.02955 R11 2.02947 -0.00006 0.00000 -0.00006 -0.00006 2.02941 R12 2.61041 -0.00003 0.00000 -0.00009 -0.00004 2.61037 R13 2.03390 0.00010 0.00000 0.00031 0.00031 2.03421 R14 2.03153 -0.00060 0.00000 -0.00150 -0.00198 2.02955 R15 2.02947 -0.00006 0.00000 -0.00006 -0.00006 2.02941 R16 4.04496 0.00010 0.00000 -0.00104 -0.00110 4.04386 A1 2.08849 -0.00004 0.00000 -0.00060 -0.00059 2.08789 A2 2.07377 0.00005 0.00000 0.00090 0.00119 2.07496 A3 2.00298 -0.00007 0.00000 -0.00180 -0.00223 2.00075 A4 2.12522 -0.00029 0.00000 -0.00209 -0.00226 2.12296 A5 2.04918 0.00014 0.00000 0.00103 0.00113 2.05031 A6 2.04918 0.00014 0.00000 0.00104 0.00113 2.05031 A7 1.80380 0.00007 0.00000 0.00103 0.00103 1.80483 A8 2.08849 -0.00004 0.00000 -0.00063 -0.00059 2.08789 A9 2.07377 0.00005 0.00000 0.00093 0.00119 2.07496 A10 1.76320 0.00001 0.00000 0.00101 0.00107 1.76427 A11 1.59447 0.00002 0.00000 0.00088 0.00104 1.59550 A12 2.00298 -0.00007 0.00000 -0.00181 -0.00223 2.00075 A13 1.80380 0.00007 0.00000 0.00101 0.00103 1.80483 A14 1.59447 0.00002 0.00000 0.00092 0.00104 1.59550 A15 1.76320 0.00001 0.00000 0.00099 0.00107 1.76427 A16 2.07377 0.00005 0.00000 0.00090 0.00119 2.07496 A17 2.08849 -0.00004 0.00000 -0.00060 -0.00059 2.08789 A18 2.00298 -0.00007 0.00000 -0.00180 -0.00223 2.00075 A19 2.12522 -0.00029 0.00000 -0.00209 -0.00226 2.12296 A20 2.04918 0.00014 0.00000 0.00103 0.00113 2.05031 A21 2.04918 0.00014 0.00000 0.00104 0.00113 2.05031 A22 2.07377 0.00005 0.00000 0.00093 0.00119 2.07496 A23 2.08849 -0.00004 0.00000 -0.00063 -0.00059 2.08789 A24 2.00298 -0.00007 0.00000 -0.00181 -0.00223 2.00075 A25 1.80380 0.00007 0.00000 0.00101 0.00103 1.80483 A26 1.76320 0.00001 0.00000 0.00099 0.00107 1.76427 A27 1.59447 0.00002 0.00000 0.00092 0.00104 1.59550 A28 1.80380 0.00007 0.00000 0.00103 0.00103 1.80483 A29 1.59447 0.00002 0.00000 0.00088 0.00104 1.59550 A30 1.76320 0.00001 0.00000 0.00101 0.00107 1.76427 D1 3.07113 0.00006 0.00000 0.00080 0.00088 3.07200 D2 0.30314 0.00005 0.00000 0.00062 0.00064 0.30377 D3 -0.59914 -0.00007 0.00000 -0.00284 -0.00314 -0.60228 D4 2.91605 -0.00008 0.00000 -0.00302 -0.00338 2.91267 D5 -1.13065 -0.00001 0.00000 0.00112 0.00090 -1.12975 D6 -3.07113 -0.00006 0.00000 -0.00057 -0.00088 -3.07200 D7 0.59914 0.00007 0.00000 0.00308 0.00314 0.60228 D8 1.63734 -0.00001 0.00000 0.00130 0.00114 1.63848 D9 -0.30314 -0.00005 0.00000 -0.00039 -0.00064 -0.30377 D10 -2.91605 0.00008 0.00000 0.00326 0.00338 -2.91267 D11 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 D12 2.09576 0.00007 0.00000 0.00109 0.00171 2.09747 D13 -2.17052 0.00001 0.00000 -0.00043 -0.00021 -2.17073 D14 2.17052 -0.00001 0.00000 -0.00014 0.00021 2.17073 D15 -2.01691 0.00006 0.00000 0.00123 0.00192 -2.01499 D16 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 D17 -2.09576 -0.00007 0.00000 -0.00167 -0.00171 -2.09747 D18 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 D19 2.01691 -0.00006 0.00000 -0.00182 -0.00192 2.01499 D20 1.13065 0.00001 0.00000 -0.00085 -0.00090 1.12975 D21 -1.63734 0.00001 0.00000 -0.00103 -0.00114 -1.63848 D22 -0.59914 -0.00007 0.00000 -0.00284 -0.00314 -0.60228 D23 2.91605 -0.00008 0.00000 -0.00302 -0.00338 2.91267 D24 3.07113 0.00006 0.00000 0.00080 0.00088 3.07200 D25 0.30314 0.00005 0.00000 0.00062 0.00064 0.30377 D26 0.59914 0.00007 0.00000 0.00308 0.00314 0.60228 D27 -3.07113 -0.00006 0.00000 -0.00057 -0.00088 -3.07200 D28 -2.91605 0.00008 0.00000 0.00326 0.00338 -2.91267 D29 -0.30314 -0.00005 0.00000 -0.00039 -0.00064 -0.30377 D30 1.13065 0.00001 0.00000 -0.00085 -0.00090 1.12975 D31 -1.63734 0.00001 0.00000 -0.00103 -0.00114 -1.63848 D32 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 D33 -2.09576 -0.00007 0.00000 -0.00167 -0.00171 -2.09747 D34 2.17052 -0.00001 0.00000 -0.00014 0.00021 2.17073 D35 -2.17052 0.00001 0.00000 -0.00043 -0.00021 -2.17073 D36 2.01691 -0.00006 0.00000 -0.00182 -0.00192 2.01499 D37 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 D38 2.09576 0.00007 0.00000 0.00109 0.00171 2.09747 D39 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 D40 -2.01691 0.00006 0.00000 0.00123 0.00192 -2.01499 D41 -1.13065 -0.00001 0.00000 0.00112 0.00090 -1.12975 D42 1.63734 -0.00001 0.00000 0.00130 0.00114 1.63848 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.004941 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-4.365215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095226 -0.569456 0.227544 2 6 0 0.086505 0.347720 1.244348 3 6 0 1.177734 0.286265 2.089079 4 6 0 0.894789 -1.560937 3.131694 5 6 0 -0.281151 -2.052516 2.599113 6 6 0 -0.378170 -2.416657 1.270160 7 1 0 -0.987114 -0.530556 -0.369379 8 1 0 -0.780725 0.882686 1.591464 9 1 0 -1.195452 -1.824850 3.119678 10 1 0 0.477307 -2.850907 0.787418 11 1 0 -1.324662 -2.734238 0.874445 12 1 0 0.767268 -0.957897 -0.281053 13 1 0 1.254349 0.976219 2.908462 14 1 0 2.119542 -0.048860 1.696467 15 1 0 1.829580 -1.941870 2.764938 16 1 0 0.916800 -1.227462 4.152286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381350 0.000000 3 C 2.412052 1.381350 0.000000 4 C 3.224477 2.803279 2.139920 0.000000 5 C 2.803279 2.780592 2.803279 1.381350 0.000000 6 C 2.139920 2.803279 3.224477 2.412052 1.381350 7 H 1.073916 2.127944 3.376060 4.106186 3.409793 8 H 2.106870 1.076460 2.106870 3.339304 3.143300 9 H 3.339304 3.143300 3.339304 2.106870 1.076460 10 H 2.417907 3.254647 3.467963 2.708126 2.120124 11 H 2.572213 3.409793 4.106186 3.376060 2.127944 12 H 1.073990 2.120124 2.708126 3.467963 3.254647 13 H 3.376060 2.127944 1.073916 2.572213 3.409793 14 H 2.708126 2.120124 1.073990 2.417907 3.254647 15 H 3.467963 3.254647 2.417907 1.073990 2.120124 16 H 4.106186 3.409793 2.572213 1.073916 2.127944 6 7 8 9 10 6 C 0.000000 7 H 2.572213 0.000000 8 H 3.339304 2.425852 0.000000 9 H 2.106870 3.727214 3.136588 0.000000 10 H 1.073990 2.977706 4.021051 3.048008 0.000000 11 H 1.073916 2.552891 3.727214 2.425852 1.807838 12 H 2.417907 1.807838 3.048008 4.021051 2.192988 13 H 4.106186 4.247207 2.425852 3.727214 4.444043 14 H 3.467963 3.761790 3.048008 4.021051 3.372651 15 H 2.708126 4.444043 4.021051 3.048008 2.562339 16 H 3.376060 4.955403 3.727214 2.425852 3.761790 11 12 13 14 15 11 H 0.000000 12 H 2.977706 0.000000 13 H 4.955403 3.761790 0.000000 14 H 4.444043 2.562339 1.807838 0.000000 15 H 3.761790 3.372651 2.977706 2.192988 0.000000 16 H 4.247207 4.444043 2.552891 2.977706 1.807838 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 1.206026 1.069960 0.178417 2 6 0 0.000000 1.390296 -0.414048 3 6 0 -1.206026 1.069960 0.178417 4 6 0 -1.206026 -1.069960 0.178417 5 6 0 0.000000 -1.390296 -0.414048 6 6 0 1.206026 -1.069960 0.178417 7 1 0 2.123604 1.276445 -0.339957 8 1 0 0.000000 1.568294 -1.475689 9 1 0 0.000000 -1.568294 -1.475689 10 1 0 1.281169 -1.096494 1.249446 11 1 0 2.123604 -1.276445 -0.339957 12 1 0 1.281169 1.096494 1.249446 13 1 0 -2.123604 1.276445 -0.339957 14 1 0 -1.281169 1.096494 1.249446 15 1 0 -1.281169 -1.096494 1.249446 16 1 0 -2.123604 -1.276445 -0.339957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366896 3.7574846 2.3801951 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 228.8373066104 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) = -231.602801356 A.U. after 8 cycles Convg = 0.4690D-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 -0.000323990 0.000022495 -0.000163585 2 6 0.000019745 -0.000100664 0.000032772 3 6 -0.000018683 0.000227731 0.000282887 4 6 -0.000033566 0.000130566 0.000337729 5 6 0.000046255 0.000072411 -0.000064917 6 6 -0.000338873 -0.000074670 -0.000108742 7 1 -0.000063055 -0.000008644 0.000009831 8 1 0.000060978 -0.000071258 -0.000008942 9 1 0.000073960 0.000013494 -0.000056779 10 1 0.000228688 0.000004659 -0.000041144 11 1 -0.000057610 0.000026901 -0.000010232 12 1 0.000214327 -0.000089095 0.000011773 13 1 -0.000032702 0.000011760 0.000054218 14 1 0.000118710 -0.000153372 -0.000128053 15 1 0.000133071 -0.000059618 -0.000180971 16 1 -0.000027257 0.000047305 0.000034155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338873 RMS 0.000129303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212885 RMS 0.000075814 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00583 0.01400 0.01623 0.01790 0.01983 Eigenvalues --- 0.04000 0.04077 0.04567 0.05262 0.05344 Eigenvalues --- 0.06271 0.06422 0.06589 0.06597 0.06735 Eigenvalues --- 0.07763 0.07848 0.08183 0.08281 0.08682 Eigenvalues --- 0.09827 0.10131 0.11012 0.14946 0.14969 Eigenvalues --- 0.15912 0.19250 0.21084 0.34347 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.35524 0.37977 0.38589 0.40615 Eigenvalues --- 0.42225 0.446931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01085 0.00936 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00877 0.01085 -0.00936 A10 A11 A12 A13 A14 1 -0.01011 0.01357 0.00119 0.00877 -0.01357 A15 A16 A17 A18 A19 1 0.01011 0.00936 -0.01085 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00936 0.01085 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01011 -0.01357 -0.00877 0.01357 A30 D1 D2 D3 D4 1 -0.01011 -0.08362 -0.08271 -0.08941 -0.08851 D5 D6 D7 D8 D9 1 -0.09721 -0.08362 -0.08941 -0.09630 -0.08271 D10 D11 D12 D13 D14 1 -0.08851 0.20367 0.21095 0.20785 0.20785 D15 D16 D17 D18 D19 1 0.21513 0.21203 0.21095 0.21823 0.21513 D20 D21 D22 D23 D24 1 -0.09721 -0.09630 -0.08941 -0.08851 -0.08362 D25 D26 D27 D28 D29 1 -0.08271 -0.08941 -0.08362 -0.08851 -0.08271 D30 D31 D32 D33 D34 1 -0.09721 -0.09630 0.20367 0.21095 0.20785 D35 D36 D37 D38 D39 1 0.20785 0.21513 0.21203 0.21095 0.21823 D40 D41 D42 1 0.21513 -0.09721 -0.09630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.00301 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 0.00006 0.01623 4 R4 -0.05292 -0.00301 0.00001 0.01790 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58314 0.00000 0.00000 0.04000 7 R7 -0.00410 0.00000 0.00000 0.04077 8 R8 -0.00301 0.00000 -0.00007 0.04567 9 R9 -0.05292 0.00301 0.00000 0.05262 10 R10 -0.00301 0.00000 0.00000 0.05344 11 R11 -0.00410 0.00000 0.00000 0.06271 12 R12 0.05292 -0.00301 0.00000 0.06422 13 R13 0.00000 0.00000 -0.00014 0.06589 14 R14 0.00301 0.00000 0.00000 0.06597 15 R15 0.00410 0.00000 0.00000 0.06735 16 R16 -0.58314 0.00000 -0.00008 0.07763 17 A1 -0.04455 -0.01085 0.00000 0.07848 18 A2 -0.01438 0.00936 0.00000 0.08183 19 A3 -0.02097 -0.00119 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00668 0.00444 0.00000 0.09827 22 A6 0.00668 -0.00444 -0.00008 0.10131 23 A7 -0.10999 -0.00877 -0.00008 0.11012 24 A8 0.04455 0.01085 0.00000 0.14946 25 A9 0.01438 -0.00936 0.00000 0.14969 26 A10 -0.04284 -0.01011 0.00000 0.15912 27 A11 0.00014 0.01357 0.00000 0.19250 28 A12 0.02097 0.00119 0.00036 0.21084 29 A13 -0.10999 0.00877 -0.00002 0.34347 30 A14 0.00014 -0.01357 0.00000 0.34435 31 A15 -0.04284 0.01011 0.00000 0.34435 32 A16 0.01438 0.00936 0.00000 0.34435 33 A17 0.04455 -0.01085 0.00000 0.34440 34 A18 0.02097 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00668 0.00444 0.00000 0.34599 37 A21 -0.00668 -0.00444 -0.00006 0.35524 38 A22 -0.01438 -0.00936 0.00044 0.37977 39 A23 -0.04455 0.01085 0.00000 0.38589 40 A24 -0.02097 0.00119 0.00000 0.40615 41 A25 0.10999 0.00877 0.00000 0.42225 42 A26 0.04284 0.01011 0.00036 0.44693 43 A27 -0.00014 -0.01357 0.000001000.00000 44 A28 0.10999 -0.00877 0.000001000.00000 45 A29 -0.00014 0.01357 0.000001000.00000 46 A30 0.04284 -0.01011 0.000001000.00000 47 D1 0.16499 -0.08362 0.000001000.00000 48 D2 0.16362 -0.08271 0.000001000.00000 49 D3 -0.00527 -0.08941 0.000001000.00000 50 D4 -0.00663 -0.08851 0.000001000.00000 51 D5 0.05555 -0.09721 0.000001000.00000 52 D6 0.16499 -0.08362 0.000001000.00000 53 D7 -0.00527 -0.08941 0.000001000.00000 54 D8 0.05419 -0.09630 0.000001000.00000 55 D9 0.16362 -0.08271 0.000001000.00000 56 D10 -0.00663 -0.08851 0.000001000.00000 57 D11 0.00000 0.20367 0.000001000.00000 58 D12 -0.00337 0.21095 0.000001000.00000 59 D13 0.01302 0.20785 0.000001000.00000 60 D14 -0.01302 0.20785 0.000001000.00000 61 D15 -0.01639 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00337 0.21095 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01639 0.21513 0.000001000.00000 66 D20 -0.05555 -0.09721 0.000001000.00000 67 D21 -0.05419 -0.09630 0.000001000.00000 68 D22 0.00527 -0.08941 0.000001000.00000 69 D23 0.00663 -0.08851 0.000001000.00000 70 D24 -0.16499 -0.08362 0.000001000.00000 71 D25 -0.16362 -0.08271 0.000001000.00000 72 D26 0.00527 -0.08941 0.000001000.00000 73 D27 -0.16499 -0.08362 0.000001000.00000 74 D28 0.00663 -0.08851 0.000001000.00000 75 D29 -0.16362 -0.08271 0.000001000.00000 76 D30 0.05555 -0.09721 0.000001000.00000 77 D31 0.05419 -0.09630 0.000001000.00000 78 D32 0.00000 0.20367 0.000001000.00000 79 D33 -0.00337 0.21095 0.000001000.00000 80 D34 0.01302 0.20785 0.000001000.00000 81 D35 -0.01302 0.20785 0.000001000.00000 82 D36 -0.01639 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00337 0.21095 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01639 0.21513 0.000001000.00000 87 D41 -0.05555 -0.09721 0.000001000.00000 88 D42 -0.05419 -0.09630 0.000001000.00000 RFO step: Lambda0=5.832255866D-03 Lambda=-2.27727378D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051753 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00016 0.00000 0.00020 0.00019 2.61056 R2 2.02941 0.00005 0.00000 0.00004 0.00004 2.02945 R3 2.02955 0.00020 0.00000 0.00047 0.00062 2.03016 R4 2.61037 0.00016 0.00000 0.00020 0.00019 2.61056 R5 2.03421 -0.00009 0.00000 -0.00017 -0.00017 2.03404 R6 4.04386 -0.00009 0.00000 0.00007 0.00009 4.04395 R7 2.02941 0.00005 0.00000 0.00004 0.00004 2.02945 R8 2.02955 0.00020 0.00000 0.00047 0.00062 2.03016 R9 2.61037 0.00016 0.00000 0.00020 0.00019 2.61056 R10 2.02955 0.00020 0.00000 0.00047 0.00062 2.03016 R11 2.02941 0.00005 0.00000 0.00004 0.00004 2.02945 R12 2.61037 0.00016 0.00000 0.00020 0.00019 2.61056 R13 2.03421 -0.00009 0.00000 -0.00017 -0.00017 2.03404 R14 2.02955 0.00020 0.00000 0.00047 0.00062 2.03016 R15 2.02941 0.00005 0.00000 0.00004 0.00004 2.02945 R16 4.04386 -0.00009 0.00000 0.00007 0.00009 4.04395 A1 2.08789 0.00003 0.00000 0.00025 0.00024 2.08814 A2 2.07496 -0.00004 0.00000 -0.00053 -0.00062 2.07434 A3 2.00075 0.00004 0.00000 0.00083 0.00096 2.00171 A4 2.12296 0.00021 0.00000 0.00090 0.00095 2.12391 A5 2.05031 -0.00010 0.00000 -0.00046 -0.00049 2.04982 A6 2.05031 -0.00010 0.00000 -0.00046 -0.00049 2.04982 A7 1.80483 -0.00006 0.00000 -0.00041 -0.00040 1.80442 A8 2.08789 0.00003 0.00000 0.00026 0.00024 2.08814 A9 2.07496 -0.00004 0.00000 -0.00054 -0.00062 2.07434 A10 1.76427 0.00000 0.00000 -0.00028 -0.00030 1.76397 A11 1.59550 -0.00001 0.00000 -0.00036 -0.00041 1.59510 A12 2.00075 0.00004 0.00000 0.00083 0.00096 2.00171 A13 1.80483 -0.00006 0.00000 -0.00040 -0.00040 1.80442 A14 1.59550 -0.00001 0.00000 -0.00037 -0.00041 1.59510 A15 1.76427 0.00000 0.00000 -0.00027 -0.00030 1.76397 A16 2.07496 -0.00004 0.00000 -0.00053 -0.00062 2.07434 A17 2.08789 0.00003 0.00000 0.00025 0.00024 2.08814 A18 2.00075 0.00004 0.00000 0.00083 0.00096 2.00171 A19 2.12296 0.00021 0.00000 0.00090 0.00095 2.12391 A20 2.05031 -0.00010 0.00000 -0.00046 -0.00049 2.04982 A21 2.05031 -0.00010 0.00000 -0.00046 -0.00049 2.04982 A22 2.07496 -0.00004 0.00000 -0.00054 -0.00062 2.07434 A23 2.08789 0.00003 0.00000 0.00026 0.00024 2.08814 A24 2.00075 0.00004 0.00000 0.00083 0.00096 2.00171 A25 1.80483 -0.00006 0.00000 -0.00040 -0.00040 1.80442 A26 1.76427 0.00000 0.00000 -0.00027 -0.00030 1.76397 A27 1.59550 -0.00001 0.00000 -0.00037 -0.00041 1.59510 A28 1.80483 -0.00006 0.00000 -0.00041 -0.00040 1.80442 A29 1.59550 -0.00001 0.00000 -0.00036 -0.00041 1.59510 A30 1.76427 0.00000 0.00000 -0.00028 -0.00030 1.76397 D1 3.07200 -0.00002 0.00000 -0.00020 -0.00023 3.07178 D2 0.30377 -0.00003 0.00000 -0.00003 -0.00003 0.30374 D3 -0.60228 0.00006 0.00000 0.00115 0.00125 -0.60103 D4 2.91267 0.00005 0.00000 0.00133 0.00144 2.91411 D5 -1.12975 0.00000 0.00000 -0.00038 -0.00032 -1.13007 D6 -3.07200 0.00002 0.00000 0.00013 0.00023 -3.07178 D7 0.60228 -0.00006 0.00000 -0.00123 -0.00125 0.60103 D8 1.63848 0.00001 0.00000 -0.00056 -0.00051 1.63797 D9 -0.30377 0.00003 0.00000 -0.00004 0.00003 -0.30374 D10 -2.91267 -0.00005 0.00000 -0.00140 -0.00144 -2.91411 D11 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D12 2.09747 -0.00005 0.00000 -0.00064 -0.00083 2.09663 D13 -2.17073 -0.00001 0.00000 0.00009 0.00002 -2.17071 D14 2.17073 0.00001 0.00000 0.00009 -0.00002 2.17071 D15 -2.01499 -0.00004 0.00000 -0.00064 -0.00086 -2.01585 D16 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D17 -2.09747 0.00005 0.00000 0.00082 0.00083 -2.09663 D18 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D19 2.01499 0.00004 0.00000 0.00083 0.00086 2.01585 D20 1.12975 0.00000 0.00000 0.00030 0.00032 1.13007 D21 -1.63848 -0.00001 0.00000 0.00048 0.00051 -1.63797 D22 -0.60228 0.00006 0.00000 0.00115 0.00125 -0.60103 D23 2.91267 0.00005 0.00000 0.00133 0.00144 2.91411 D24 3.07200 -0.00002 0.00000 -0.00020 -0.00023 3.07178 D25 0.30377 -0.00003 0.00000 -0.00003 -0.00003 0.30374 D26 0.60228 -0.00006 0.00000 -0.00123 -0.00125 0.60103 D27 -3.07200 0.00002 0.00000 0.00013 0.00023 -3.07178 D28 -2.91267 -0.00005 0.00000 -0.00140 -0.00144 -2.91411 D29 -0.30377 0.00003 0.00000 -0.00004 0.00003 -0.30374 D30 1.12975 0.00000 0.00000 0.00030 0.00032 1.13007 D31 -1.63848 -0.00001 0.00000 0.00048 0.00051 -1.63797 D32 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D33 -2.09747 0.00005 0.00000 0.00082 0.00083 -2.09663 D34 2.17073 0.00001 0.00000 0.00009 -0.00002 2.17071 D35 -2.17073 -0.00001 0.00000 0.00009 0.00002 -2.17071 D36 2.01499 0.00004 0.00000 0.00083 0.00086 2.01585 D37 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D38 2.09747 -0.00005 0.00000 -0.00064 -0.00083 2.09663 D39 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D40 -2.01499 -0.00004 0.00000 -0.00064 -0.00086 -2.01585 D41 -1.12975 0.00000 0.00000 -0.00038 -0.00032 -1.13007 D42 1.63848 0.00001 0.00000 -0.00056 -0.00051 1.63797 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.002194 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-1.111642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095517 -0.569546 0.227258 2 6 0 0.086627 0.347211 1.244499 3 6 0 1.177873 0.286463 2.089420 4 6 0 0.894922 -1.560779 3.132059 5 6 0 -0.280897 -2.052167 2.598779 6 6 0 -0.378468 -2.416788 1.269896 7 1 0 -0.987703 -0.530739 -0.369267 8 1 0 -0.780736 0.881525 1.592005 9 1 0 -1.195127 -1.823823 3.118984 10 1 0 0.477642 -2.850626 0.787178 11 1 0 -1.325175 -2.733919 0.874274 12 1 0 0.767497 -0.958314 -0.280900 13 1 0 1.254065 0.976242 2.909020 14 1 0 2.119674 -0.049342 1.696480 15 1 0 1.829819 -1.941653 2.764557 16 1 0 0.916593 -1.226938 4.152561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.412866 1.381448 0.000000 4 C 3.225117 2.802971 2.139967 0.000000 5 C 2.802971 2.779598 2.802971 1.381448 0.000000 6 C 2.139967 2.802971 3.225117 2.412866 1.381448 7 H 1.073939 2.128197 3.376785 4.106646 3.409342 8 H 2.106577 1.076369 2.106577 3.338328 3.141652 9 H 3.338328 3.141652 3.338328 2.106577 1.076369 10 H 2.417715 3.253950 3.468066 2.708560 2.120099 11 H 2.572004 3.409342 4.106646 3.376785 2.128197 12 H 1.074317 2.120099 2.708560 3.468066 3.253950 13 H 3.376785 2.128197 1.073939 2.572004 3.409342 14 H 2.708560 2.120099 1.074317 2.417715 3.253950 15 H 3.468066 3.253950 2.417715 1.074317 2.120099 16 H 4.106646 3.409342 2.572004 1.073939 2.128197 6 7 8 9 10 6 C 0.000000 7 H 2.572004 0.000000 8 H 3.338328 2.425678 0.000000 9 H 2.106577 3.725988 3.134054 0.000000 10 H 1.074317 2.977663 4.019976 3.047918 0.000000 11 H 1.073939 2.552310 3.725988 2.425678 1.808689 12 H 2.417715 1.808689 3.047918 4.019976 2.192179 13 H 4.106646 4.247786 2.425678 3.725988 4.444093 14 H 3.468066 3.762293 3.047918 4.019976 3.371986 15 H 2.708560 4.444093 4.019976 3.047918 2.562156 16 H 3.376785 4.955600 3.725988 2.425678 3.762293 11 12 13 14 15 11 H 0.000000 12 H 2.977663 0.000000 13 H 4.955600 3.762293 0.000000 14 H 4.444093 2.562156 1.808689 0.000000 15 H 3.762293 3.371986 2.977663 2.192179 0.000000 16 H 4.247786 4.444093 2.552310 2.977663 1.808689 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 1.206433 1.069983 0.178322 2 6 0 0.000000 1.389799 -0.413824 3 6 0 -1.206433 1.069983 0.178322 4 6 0 -1.206433 -1.069983 0.178322 5 6 0 0.000000 -1.389799 -0.413824 6 6 0 1.206433 -1.069983 0.178322 7 1 0 2.123893 1.276155 -0.340431 8 1 0 0.000000 1.567027 -1.475502 9 1 0 0.000000 -1.567027 -1.475502 10 1 0 1.281078 -1.096089 1.249724 11 1 0 2.123893 -1.276155 -0.340431 12 1 0 1.281078 1.096089 1.249724 13 1 0 -2.123893 1.276155 -0.340431 14 1 0 -1.281078 1.096089 1.249724 15 1 0 -1.281078 -1.096089 1.249724 16 1 0 -2.123893 -1.276155 -0.340431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347336 3.7588380 2.3801304 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 228.8301723790 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) = -231.602802464 A.U. after 8 cycles Convg = 0.1767D-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 0.000061915 -0.000022491 -0.000009787 2 6 -0.000025938 0.000009632 0.000013310 3 6 0.000043821 -0.000034655 -0.000036248 4 6 0.000045529 -0.000023503 -0.000042542 5 6 -0.000025515 0.000012394 0.000011751 6 6 0.000063623 -0.000011339 -0.000016082 7 1 0.000009004 0.000006818 -0.000001210 8 1 -0.000003193 0.000004796 -0.000000021 9 1 -0.000004179 -0.000001640 0.000003612 10 1 -0.000046737 0.000014391 0.000018884 11 1 0.000006976 -0.000006416 0.000006259 12 1 -0.000045954 0.000019498 0.000016002 13 1 0.000002421 0.000002393 -0.000010836 14 1 -0.000040692 0.000023035 0.000023697 15 1 -0.000041474 0.000017928 0.000026580 16 1 0.000000394 -0.000010841 -0.000003367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063623 RMS 0.000025495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051540 RMS 0.000012728 Search for a saddle point. Step number 23 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 15 16 17 18 19 20 21 22 23 Eigenvalues --- 0.00583 0.01047 0.01400 0.01777 0.01983 Eigenvalues --- 0.04001 0.04074 0.05125 0.05262 0.05347 Eigenvalues --- 0.06274 0.06421 0.06595 0.06596 0.06734 Eigenvalues --- 0.07655 0.07850 0.08182 0.08280 0.08682 Eigenvalues --- 0.09823 0.10035 0.10981 0.14947 0.14970 Eigenvalues --- 0.15906 0.19254 0.21772 0.34409 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34440 0.34440 Eigenvalues --- 0.34599 0.35694 0.37985 0.38587 0.40618 Eigenvalues --- 0.42227 0.458311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00938 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00878 0.01087 -0.00938 A10 A11 A12 A13 A14 1 -0.01012 0.01357 0.00119 0.00878 -0.01357 A15 A16 A17 A18 A19 1 0.01012 0.00938 -0.01087 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00938 0.01087 0.00119 A25 A26 A27 A28 A29 1 0.00878 0.01012 -0.01357 -0.00878 0.01357 A30 D1 D2 D3 D4 1 -0.01012 -0.08364 -0.08273 -0.08943 -0.08853 D5 D6 D7 D8 D9 1 -0.09723 -0.08364 -0.08943 -0.09633 -0.08273 D10 D11 D12 D13 D14 1 -0.08853 0.20363 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21513 0.21203 0.21093 0.21823 0.21513 D20 D21 D22 D23 D24 1 -0.09723 -0.09633 -0.08943 -0.08853 -0.08364 D25 D26 D27 D28 D29 1 -0.08273 -0.08943 -0.08364 -0.08853 -0.08273 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 0.20363 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21513 0.21203 0.21093 0.21823 D40 D41 D42 1 0.21513 -0.09723 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01047 3 R3 0.00301 0.00000 0.00000 0.01400 4 R4 -0.05291 -0.00300 0.00000 0.01777 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58317 0.00000 0.00000 0.04001 7 R7 -0.00410 0.00000 0.00000 0.04074 8 R8 -0.00301 0.00000 0.00001 0.05125 9 R9 -0.05291 0.00300 0.00000 0.05262 10 R10 -0.00301 0.00000 0.00000 0.05347 11 R11 -0.00410 0.00000 0.00000 0.06274 12 R12 0.05291 -0.00300 0.00000 0.06421 13 R13 0.00000 0.00000 0.00002 0.06595 14 R14 0.00301 0.00000 0.00000 0.06596 15 R15 0.00410 0.00000 0.00000 0.06734 16 R16 -0.58317 0.00000 -0.00001 0.07655 17 A1 -0.04448 -0.01087 0.00000 0.07850 18 A2 -0.01430 0.00938 0.00000 0.08182 19 A3 -0.02094 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00668 0.00444 0.00000 0.09823 22 A6 0.00668 -0.00444 -0.00001 0.10035 23 A7 -0.10999 -0.00878 0.00001 0.10981 24 A8 0.04448 0.01087 0.00000 0.14947 25 A9 0.01430 -0.00938 0.00000 0.14970 26 A10 -0.04285 -0.01012 0.00000 0.15906 27 A11 0.00011 0.01357 0.00000 0.19254 28 A12 0.02094 0.00119 -0.00005 0.21772 29 A13 -0.10999 0.00878 0.00001 0.34409 30 A14 0.00011 -0.01357 0.00000 0.34435 31 A15 -0.04285 0.01012 0.00000 0.34435 32 A16 0.01430 0.00938 0.00000 0.34435 33 A17 0.04448 -0.01087 0.00000 0.34440 34 A18 0.02094 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00668 0.00444 0.00000 0.34599 37 A21 -0.00668 -0.00444 -0.00001 0.35694 38 A22 -0.01430 -0.00938 -0.00010 0.37985 39 A23 -0.04448 0.01087 0.00000 0.38587 40 A24 -0.02094 0.00119 0.00000 0.40618 41 A25 0.10999 0.00878 0.00000 0.42227 42 A26 0.04285 0.01012 -0.00001 0.45831 43 A27 -0.00011 -0.01357 0.000001000.00000 44 A28 0.10999 -0.00878 0.000001000.00000 45 A29 -0.00011 0.01357 0.000001000.00000 46 A30 0.04285 -0.01012 0.000001000.00000 47 D1 0.16500 -0.08364 0.000001000.00000 48 D2 0.16364 -0.08273 0.000001000.00000 49 D3 -0.00526 -0.08943 0.000001000.00000 50 D4 -0.00662 -0.08853 0.000001000.00000 51 D5 0.05549 -0.09723 0.000001000.00000 52 D6 0.16500 -0.08364 0.000001000.00000 53 D7 -0.00526 -0.08943 0.000001000.00000 54 D8 0.05413 -0.09633 0.000001000.00000 55 D9 0.16364 -0.08273 0.000001000.00000 56 D10 -0.00662 -0.08853 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00336 0.21093 0.000001000.00000 59 D13 0.01300 0.20783 0.000001000.00000 60 D14 -0.01300 0.20783 0.000001000.00000 61 D15 -0.01636 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00336 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01636 0.21513 0.000001000.00000 66 D20 -0.05549 -0.09723 0.000001000.00000 67 D21 -0.05413 -0.09633 0.000001000.00000 68 D22 0.00526 -0.08943 0.000001000.00000 69 D23 0.00662 -0.08853 0.000001000.00000 70 D24 -0.16500 -0.08364 0.000001000.00000 71 D25 -0.16364 -0.08273 0.000001000.00000 72 D26 0.00526 -0.08943 0.000001000.00000 73 D27 -0.16500 -0.08364 0.000001000.00000 74 D28 0.00662 -0.08853 0.000001000.00000 75 D29 -0.16364 -0.08273 0.000001000.00000 76 D30 0.05549 -0.09723 0.000001000.00000 77 D31 0.05413 -0.09633 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00336 0.21093 0.000001000.00000 80 D34 0.01300 0.20783 0.000001000.00000 81 D35 -0.01300 0.20783 0.000001000.00000 82 D36 -0.01636 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00336 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01636 0.21513 0.000001000.00000 87 D41 -0.05549 -0.09723 0.000001000.00000 88 D42 -0.05413 -0.09633 0.000001000.00000 RFO step: Lambda0=5.834231772D-03 Lambda=-5.13173849D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00001 0.00000 -0.00003 -0.00002 2.61054 R2 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R3 2.03016 -0.00005 0.00000 -0.00014 -0.00018 2.02999 R4 2.61056 -0.00001 0.00000 -0.00002 -0.00002 2.61054 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R6 4.04395 0.00001 0.00000 0.00010 0.00009 4.04404 R7 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R8 2.03016 -0.00005 0.00000 -0.00014 -0.00018 2.02999 R9 2.61056 -0.00001 0.00000 -0.00003 -0.00002 2.61054 R10 2.03016 -0.00005 0.00000 -0.00014 -0.00018 2.02999 R11 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R12 2.61056 -0.00001 0.00000 -0.00002 -0.00002 2.61054 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R14 2.03016 -0.00005 0.00000 -0.00014 -0.00018 2.02999 R15 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R16 4.04395 0.00001 0.00000 0.00010 0.00009 4.04404 A1 2.08814 -0.00001 0.00000 -0.00003 -0.00003 2.08811 A2 2.07434 0.00000 0.00000 0.00006 0.00008 2.07442 A3 2.00171 0.00000 0.00000 -0.00006 -0.00009 2.00162 A4 2.12391 -0.00003 0.00000 -0.00011 -0.00013 2.12379 A5 2.04982 0.00001 0.00000 0.00007 0.00007 2.04989 A6 2.04982 0.00001 0.00000 0.00007 0.00007 2.04989 A7 1.80442 0.00000 0.00000 -0.00002 -0.00002 1.80441 A8 2.08814 -0.00001 0.00000 -0.00003 -0.00003 2.08811 A9 2.07434 0.00000 0.00000 0.00006 0.00008 2.07442 A10 1.76397 0.00000 0.00000 0.00005 0.00005 1.76403 A11 1.59510 0.00000 0.00000 0.00003 0.00004 1.59514 A12 2.00171 0.00000 0.00000 -0.00006 -0.00009 2.00162 A13 1.80442 0.00000 0.00000 -0.00002 -0.00002 1.80441 A14 1.59510 0.00000 0.00000 0.00003 0.00004 1.59514 A15 1.76397 0.00000 0.00000 0.00005 0.00005 1.76403 A16 2.07434 0.00000 0.00000 0.00006 0.00008 2.07442 A17 2.08814 -0.00001 0.00000 -0.00003 -0.00003 2.08811 A18 2.00171 0.00000 0.00000 -0.00006 -0.00009 2.00162 A19 2.12391 -0.00003 0.00000 -0.00011 -0.00013 2.12379 A20 2.04982 0.00001 0.00000 0.00007 0.00007 2.04989 A21 2.04982 0.00001 0.00000 0.00007 0.00007 2.04989 A22 2.07434 0.00000 0.00000 0.00006 0.00008 2.07442 A23 2.08814 -0.00001 0.00000 -0.00003 -0.00003 2.08811 A24 2.00171 0.00000 0.00000 -0.00006 -0.00009 2.00162 A25 1.80442 0.00000 0.00000 -0.00002 -0.00002 1.80441 A26 1.76397 0.00000 0.00000 0.00005 0.00005 1.76403 A27 1.59510 0.00000 0.00000 0.00003 0.00004 1.59514 A28 1.80442 0.00000 0.00000 -0.00002 -0.00002 1.80441 A29 1.59510 0.00000 0.00000 0.00003 0.00004 1.59514 A30 1.76397 0.00000 0.00000 0.00005 0.00005 1.76403 D1 3.07178 0.00001 0.00000 0.00014 0.00015 3.07192 D2 0.30374 0.00000 0.00000 0.00006 0.00006 0.30380 D3 -0.60103 0.00000 0.00000 0.00007 0.00004 -0.60099 D4 2.91411 -0.00001 0.00000 -0.00001 -0.00004 2.91407 D5 -1.13007 0.00000 0.00000 -0.00009 -0.00011 -1.13017 D6 -3.07178 -0.00001 0.00000 -0.00012 -0.00015 -3.07192 D7 0.60103 0.00000 0.00000 -0.00005 -0.00004 0.60099 D8 1.63797 0.00000 0.00000 0.00000 -0.00002 1.63795 D9 -0.30374 0.00000 0.00000 -0.00004 -0.00006 -0.30380 D10 -2.91411 0.00001 0.00000 0.00004 0.00004 -2.91407 D11 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D12 2.09663 0.00001 0.00000 0.00004 0.00009 2.09673 D13 -2.17071 0.00000 0.00000 -0.00001 0.00001 -2.17069 D14 2.17071 0.00000 0.00000 -0.00004 -0.00001 2.17069 D15 -2.01585 0.00000 0.00000 0.00002 0.00008 -2.01577 D16 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D17 -2.09663 -0.00001 0.00000 -0.00009 -0.00009 -2.09673 D18 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D19 2.01585 0.00000 0.00000 -0.00007 -0.00008 2.01577 D20 1.13007 0.00000 0.00000 0.00011 0.00011 1.13017 D21 -1.63797 0.00000 0.00000 0.00003 0.00002 -1.63795 D22 -0.60103 0.00000 0.00000 0.00007 0.00004 -0.60099 D23 2.91411 -0.00001 0.00000 -0.00001 -0.00004 2.91407 D24 3.07178 0.00001 0.00000 0.00014 0.00015 3.07192 D25 0.30374 0.00000 0.00000 0.00006 0.00006 0.30380 D26 0.60103 0.00000 0.00000 -0.00005 -0.00004 0.60099 D27 -3.07178 -0.00001 0.00000 -0.00012 -0.00015 -3.07192 D28 -2.91411 0.00001 0.00000 0.00004 0.00004 -2.91407 D29 -0.30374 0.00000 0.00000 -0.00004 -0.00006 -0.30380 D30 1.13007 0.00000 0.00000 0.00011 0.00011 1.13017 D31 -1.63797 0.00000 0.00000 0.00003 0.00002 -1.63795 D32 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D33 -2.09663 -0.00001 0.00000 -0.00009 -0.00009 -2.09673 D34 2.17071 0.00000 0.00000 -0.00004 -0.00001 2.17069 D35 -2.17071 0.00000 0.00000 -0.00001 0.00001 -2.17069 D36 2.01585 0.00000 0.00000 -0.00007 -0.00008 2.01577 D37 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D38 2.09663 0.00001 0.00000 0.00004 0.00009 2.09673 D39 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D40 -2.01585 0.00000 0.00000 0.00002 0.00008 -2.01577 D41 -1.13007 0.00000 0.00000 -0.00009 -0.00011 -1.13017 D42 1.63797 0.00000 0.00000 0.00000 -0.00002 1.63795 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.355769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.504 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0868 1.0998 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0885 1.098 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3814 1.504 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5482 3.37 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 1.098 1.0885 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3814 1.504 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 1.098 1.0885 -DE/DX = -0.0001 ! ! R11 R(4,16) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.504 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0885 1.098 -DE/DX = -0.0001 ! ! R15 R(6,11) 1.0739 1.0868 1.0998 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.37 1.5482 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6414 121.8641 112.9082 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8509 121.6601 113.0526 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6898 116.4753 106.6398 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6913 125.3018 125.3018 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4458 118.9646 115.7297 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4458 115.7297 118.9646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3858 100.0 60.8419 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6414 112.9082 121.8641 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8509 113.0526 121.6601 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0682 111.4157 98.049 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3924 112.9309 112.1357 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6898 106.6398 116.4753 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3858 100.0 60.8419 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3924 112.9309 112.1357 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0682 111.4157 98.049 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8509 113.0526 121.6601 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6414 112.9082 121.8641 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6898 106.6398 116.4753 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6913 125.3018 125.3018 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4458 115.7297 118.9646 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4458 118.9646 115.7297 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8509 121.6601 113.0526 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6414 121.8641 112.9082 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6898 116.4753 106.6398 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3858 60.8419 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0682 98.049 111.4157 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3924 112.1357 112.9309 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3858 60.8419 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3924 112.1357 112.9309 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0682 98.049 111.4157 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9997 179.6176 -122.735 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4029 0.3703 57.9961 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4368 -0.6653 -1.5578 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9664 -179.9126 179.1733 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7481 -118.7738 -98.7086 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9997 122.735 -179.6176 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4368 1.5578 0.6653 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8488 60.4952 80.5387 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4029 -57.9961 -0.3703 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9664 -179.1733 179.9126 -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) 120.1283 120.4197 114.9556 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3723 -119.5862 -122.1155 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3723 119.5862 122.1155 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4994 -119.9941 -122.9289 -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) -120.1283 -120.4197 -114.9556 -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) 115.4994 119.9941 122.9289 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7481 118.7738 98.7086 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8488 -60.4952 -80.5387 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4368 -1.5578 -0.6653 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9664 179.1733 -179.9126 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9997 -122.735 179.6176 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4029 57.9961 0.3703 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4368 0.6653 1.5578 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9997 -179.6176 122.735 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9664 179.9126 -179.1733 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4029 -0.3703 -57.9961 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7481 98.7086 118.7738 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8488 -80.5387 -60.4952 -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) -120.1283 -114.9556 -120.4197 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3723 122.1155 119.5862 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3723 -122.1155 -119.5862 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4994 122.9289 119.9941 -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) 120.1283 114.9556 120.4197 -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) -115.4994 -122.9289 -119.9941 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7481 -98.7086 -118.7738 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8488 80.5387 60.4952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095517 -0.569546 0.227258 2 6 0 0.086627 0.347211 1.244499 3 6 0 1.177873 0.286463 2.089420 4 6 0 0.894922 -1.560779 3.132059 5 6 0 -0.280897 -2.052167 2.598779 6 6 0 -0.378468 -2.416788 1.269896 7 1 0 -0.987703 -0.530739 -0.369267 8 1 0 -0.780736 0.881525 1.592005 9 1 0 -1.195127 -1.823823 3.118984 10 1 0 0.477642 -2.850626 0.787178 11 1 0 -1.325175 -2.733919 0.874274 12 1 0 0.767497 -0.958314 -0.280900 13 1 0 1.254065 0.976242 2.909020 14 1 0 2.119674 -0.049342 1.696480 15 1 0 1.829819 -1.941653 2.764557 16 1 0 0.916593 -1.226938 4.152561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.412866 1.381448 0.000000 4 C 3.225117 2.802971 2.139967 0.000000 5 C 2.802971 2.779598 2.802971 1.381448 0.000000 6 C 2.139967 2.802971 3.225117 2.412866 1.381448 7 H 1.073939 2.128197 3.376785 4.106646 3.409342 8 H 2.106577 1.076369 2.106577 3.338328 3.141652 9 H 3.338328 3.141652 3.338328 2.106577 1.076369 10 H 2.417715 3.253950 3.468066 2.708560 2.120099 11 H 2.572004 3.409342 4.106646 3.376785 2.128197 12 H 1.074317 2.120099 2.708560 3.468066 3.253950 13 H 3.376785 2.128197 1.073939 2.572004 3.409342 14 H 2.708560 2.120099 1.074317 2.417715 3.253950 15 H 3.468066 3.253950 2.417715 1.074317 2.120099 16 H 4.106646 3.409342 2.572004 1.073939 2.128197 6 7 8 9 10 6 C 0.000000 7 H 2.572004 0.000000 8 H 3.338328 2.425678 0.000000 9 H 2.106577 3.725988 3.134054 0.000000 10 H 1.074317 2.977663 4.019976 3.047918 0.000000 11 H 1.073939 2.552310 3.725988 2.425678 1.808689 12 H 2.417715 1.808689 3.047918 4.019976 2.192179 13 H 4.106646 4.247786 2.425678 3.725988 4.444093 14 H 3.468066 3.762293 3.047918 4.019976 3.371986 15 H 2.708560 4.444093 4.019976 3.047918 2.562156 16 H 3.376785 4.955600 3.725988 2.425678 3.762293 11 12 13 14 15 11 H 0.000000 12 H 2.977663 0.000000 13 H 4.955600 3.762293 0.000000 14 H 4.444093 2.562156 1.808689 0.000000 15 H 3.762293 3.371986 2.977663 2.192179 0.000000 16 H 4.247786 4.444093 2.552310 2.977663 1.808689 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 1.206433 1.069983 0.178322 2 6 0 0.000000 1.389799 -0.413824 3 6 0 -1.206433 1.069983 0.178322 4 6 0 -1.206433 -1.069983 0.178322 5 6 0 0.000000 -1.389799 -0.413824 6 6 0 1.206433 -1.069983 0.178322 7 1 0 2.123893 1.276155 -0.340431 8 1 0 0.000000 1.567027 -1.475502 9 1 0 0.000000 -1.567027 -1.475502 10 1 0 1.281078 -1.096089 1.249724 11 1 0 2.123893 -1.276155 -0.340431 12 1 0 1.281078 1.096089 1.249724 13 1 0 -2.123893 1.276155 -0.340431 14 1 0 -1.281078 1.096089 1.249724 15 1 0 -1.281078 -1.096089 1.249724 16 1 0 -2.123893 -1.276155 -0.340431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347336 3.7588380 2.3801304 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77583 -0.72504 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54067 -0.52286 -0.50446 -0.48519 Alpha occ. eigenvalues -- -0.47659 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26437 0.28740 0.30574 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35697 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43029 0.48106 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84103 0.87180 0.96815 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00486 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25782 1.31744 1.32583 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37294 1.37360 1.40830 1.41333 Alpha virt. eigenvalues -- 1.43857 1.46679 1.47392 1.61228 1.78583 Alpha virt. eigenvalues -- 1.84868 1.86655 1.97392 2.11063 2.63477 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342124 0.439220 -0.105771 -0.020011 -0.032993 0.081175 2 C 0.439220 5.281974 0.439220 -0.032993 -0.086030 -0.032993 3 C -0.105771 0.439220 5.342124 0.081175 -0.032993 -0.020011 4 C -0.020011 -0.032993 0.081175 5.342124 0.439220 -0.105771 5 C -0.032993 -0.086030 -0.032993 0.439220 5.281974 0.439220 6 C 0.081175 -0.032993 -0.020011 -0.105771 0.439220 5.342124 7 H 0.392459 -0.044225 0.003246 0.000120 0.000417 -0.009496 8 H -0.043480 0.407755 -0.043480 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043480 0.407755 -0.043480 10 H -0.016286 -0.000075 0.000332 0.000911 -0.054307 0.395182 11 H -0.009496 0.000417 0.000120 0.003246 -0.044225 0.392459 12 H 0.395182 -0.054307 0.000911 0.000332 -0.000075 -0.016286 13 H 0.003246 -0.044225 0.392459 -0.009496 0.000417 0.000120 14 H 0.000911 -0.054307 0.395182 -0.016286 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016286 0.395182 -0.054307 0.000911 16 H 0.000120 0.000417 -0.009496 0.392459 -0.044225 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043480 0.000474 -0.016286 -0.009496 0.395182 2 C -0.044225 0.407755 -0.000293 -0.000075 0.000417 -0.054307 3 C 0.003246 -0.043480 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000474 -0.043480 0.000911 0.003246 0.000332 5 C 0.000417 -0.000293 0.407755 -0.054307 -0.044225 -0.000075 6 C -0.009496 0.000474 -0.043480 0.395182 0.392459 -0.016286 7 H 0.468320 -0.002370 -0.000007 0.000226 -0.000081 -0.023479 8 H -0.002370 0.469779 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469779 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477450 -0.023479 -0.001576 11 H -0.000081 -0.000007 -0.002370 -0.023479 0.468320 0.000226 12 H -0.023479 0.002374 -0.000006 -0.001576 0.000226 0.477450 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000911 0.000332 0.000120 2 C -0.044225 -0.054307 -0.000075 0.000417 3 C 0.392459 0.395182 -0.016286 -0.009496 4 C -0.009496 -0.016286 0.395182 0.392459 5 C 0.000417 -0.000075 -0.054307 -0.044225 6 C 0.000120 0.000332 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468320 -0.023479 0.000226 -0.000081 14 H -0.023479 0.477450 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477450 -0.023479 16 H -0.000081 0.000226 -0.023479 0.468320 Mulliken atomic charges: 1 1 C -0.427206 2 C -0.219478 3 C -0.427206 4 C -0.427206 5 C -0.219478 6 C -0.427206 7 H 0.214961 8 H 0.208745 9 H 0.208745 10 H 0.217612 11 H 0.214961 12 H 0.217612 13 H 0.214961 14 H 0.217612 15 H 0.217612 16 H 0.214961 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005366 2 C -0.010733 3 C 0.005366 4 C 0.005366 5 C -0.010733 6 C 0.005366 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): = 587.8045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7141 YY= -44.8248 ZZ= -36.1438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1801 YY= -5.9306 ZZ= 2.7505 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= -1.4231 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2484 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7902 YYYY= -435.1829 ZZZZ= -89.1396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4787 XXZZ= -68.2330 YYZZ= -75.9993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288301723790D+02 E-N=-9.960055200094D+02 KE= 2.312131291446D+02 Symmetry A1 KE= 7.439055636167D+01 Symmetry A2 KE= 3.974664124788D+01 Symmetry B1 KE= 4.104584991624D+01 Symmetry B2 KE= 7.603008161883D+01 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,6,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,6,A10,5,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 Variables: B1=1.38144793 B2=1.38144793 B3=3.22511677 B4=2.80297071 B5=1.38144793 B6=1.07393873 B7=1.07636919 B8=1.07636919 B9=1.07431688 B10=1.07393873 B11=1.07431688 B12=1.07393873 B13=1.07431688 B14=1.07431688 B15=1.07393873 A1=121.69126953 A2=60.0163264 A3=74.73555445 A4=47.96388645 A5=101.06817483 A6=117.4458093 A7=117.4458093 A8=118.85088682 A9=119.64141561 A10=91.39242919 A11=119.64141561 A12=118.85088682 A13=118.85088682 A14=119.64141561 D1=42.37873345 D2=64.74809125 D3=180. D4=-124.37228555 D5=-93.84875118 D6=-158.59684244 D7=34.43676029 D8=-175.99974744 D9=120.12827861 D10=-175.99974744 D11=34.43676029 D12=-34.43676029 D13=175.99974744 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|22-Mar-2010|0||# opt=qst2 freq hf/3-21g geom=connectivity||Transition_state_boat_QST2_2nd_with_fixed _conformation||0,1|C,-0.0955167492,-0.5695458577,0.2272578093|C,0.0866 274097,0.3472107355,1.2444988051|C,1.177872524,0.2864630907,2.08942022 95|C,0.8949216447,-1.5607785718,3.1320586088|C,-0.2808967904,-2.052166 9095,2.5987792274|C,-0.3784676286,-2.4167875203,1.2698961885|H,-0.9877 032111,-0.530739179,-0.3692669162|H,-0.7807356124,0.8815246514,1.59200 51601|H,-1.1951267635,-1.8238233605,3.1189843981|H,0.4776421373,-2.850 6256837,0.7871775564|H,-1.3251749173,-2.7339194528,0.8742738485|H,0.76 74965933,-0.9583140978,-0.2808996339|H,1.2540646959,0.9762417804,2.909 0204378|H,2.1196738488,-0.0493415982,1.6964797297|H,1.8298193929,-1.94 16531841,2.7645569201|H,0.9165929896,-1.2269384934,4.1525612026||Versi on=IA32W-G03RevE.01|State=1-A1|HF=-231.6028025|RMSD=1.767e-009|RMSF=2. 550e-005|Thermal=0.|Dipole=0.0522274,-0.0223573,-0.025437|PG=C02V [SGV (C2H2),X(C4H8)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 22 17:19:51 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------------------------------------------ Transition_state_boat_QST2_2nd_with_fixed_conformation ------------------------------------------------------ Redundant internal coordinates taken from checkpoint file: D:/ypl07M3/tutorial/transition state boat/Transition_state_boat_QST2_2nd_with_fixed_conformation.chk Charge = 0 Multiplicity = 1 C,0,-0.0955167492,-0.5695458577,0.2272578093 C,0,0.0866274097,0.3472107355,1.2444988051 C,0,1.177872524,0.2864630907,2.0894202295 C,0,0.8949216447,-1.5607785718,3.1320586088 C,0,-0.2808967904,-2.0521669095,2.5987792274 C,0,-0.3784676286,-2.4167875203,1.2698961885 H,0,-0.9877032111,-0.530739179,-0.3692669162 H,0,-0.7807356124,0.8815246514,1.5920051601 H,0,-1.1951267635,-1.8238233605,3.1189843981 H,0,0.4776421373,-2.8506256837,0.7871775564 H,0,-1.3251749173,-2.7339194528,0.8742738485 H,0,0.7674965933,-0.9583140978,-0.2808996339 H,0,1.2540646959,0.9762417804,2.9090204378 H,0,2.1196738488,-0.0493415982,1.6964797297 H,0,1.8298193929,-1.9416531841,2.7645569201 H,0,0.9165929896,-1.2269384934,4.1525612026 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) 1.0743 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) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 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) 1.0743 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) 119.6414 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8509 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6898 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6913 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4458 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4458 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3858 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6414 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8509 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0682 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3924 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6898 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3858 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3924 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0682 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8509 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6414 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6898 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6913 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4458 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4458 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8509 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6414 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6898 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3858 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0682 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3924 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3858 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3924 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0682 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9997 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4029 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4368 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9664 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7481 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9997 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4368 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8488 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4029 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9664 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1283 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3723 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3723 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4994 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1283 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4994 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7481 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8488 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4368 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9664 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9997 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4029 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4368 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9997 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9664 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4029 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7481 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8488 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1283 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3723 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3723 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4994 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1283 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4994 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7481 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095517 -0.569546 0.227258 2 6 0 0.086627 0.347211 1.244499 3 6 0 1.177873 0.286463 2.089420 4 6 0 0.894922 -1.560779 3.132059 5 6 0 -0.280897 -2.052167 2.598779 6 6 0 -0.378468 -2.416788 1.269896 7 1 0 -0.987703 -0.530739 -0.369267 8 1 0 -0.780736 0.881525 1.592005 9 1 0 -1.195127 -1.823823 3.118984 10 1 0 0.477642 -2.850626 0.787178 11 1 0 -1.325175 -2.733919 0.874274 12 1 0 0.767497 -0.958314 -0.280900 13 1 0 1.254065 0.976242 2.909020 14 1 0 2.119674 -0.049342 1.696480 15 1 0 1.829819 -1.941653 2.764557 16 1 0 0.916593 -1.226938 4.152561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.412866 1.381448 0.000000 4 C 3.225117 2.802971 2.139967 0.000000 5 C 2.802971 2.779598 2.802971 1.381448 0.000000 6 C 2.139967 2.802971 3.225117 2.412866 1.381448 7 H 1.073939 2.128197 3.376785 4.106646 3.409342 8 H 2.106577 1.076369 2.106577 3.338328 3.141652 9 H 3.338328 3.141652 3.338328 2.106577 1.076369 10 H 2.417715 3.253950 3.468066 2.708560 2.120099 11 H 2.572004 3.409342 4.106646 3.376785 2.128197 12 H 1.074317 2.120099 2.708560 3.468066 3.253950 13 H 3.376785 2.128197 1.073939 2.572004 3.409342 14 H 2.708560 2.120099 1.074317 2.417715 3.253950 15 H 3.468066 3.253950 2.417715 1.074317 2.120099 16 H 4.106646 3.409342 2.572004 1.073939 2.128197 6 7 8 9 10 6 C 0.000000 7 H 2.572004 0.000000 8 H 3.338328 2.425678 0.000000 9 H 2.106577 3.725988 3.134054 0.000000 10 H 1.074317 2.977663 4.019976 3.047918 0.000000 11 H 1.073939 2.552310 3.725988 2.425678 1.808689 12 H 2.417715 1.808689 3.047918 4.019976 2.192179 13 H 4.106646 4.247786 2.425678 3.725988 4.444093 14 H 3.468066 3.762293 3.047918 4.019976 3.371986 15 H 2.708560 4.444093 4.019976 3.047918 2.562156 16 H 3.376785 4.955600 3.725988 2.425678 3.762293 11 12 13 14 15 11 H 0.000000 12 H 2.977663 0.000000 13 H 4.955600 3.762293 0.000000 14 H 4.444093 2.562156 1.808689 0.000000 15 H 3.762293 3.371986 2.977663 2.192179 0.000000 16 H 4.247786 4.444093 2.552310 2.977663 1.808689 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 1.206433 1.069983 0.178322 2 6 0 0.000000 1.389799 -0.413824 3 6 0 -1.206433 1.069983 0.178322 4 6 0 -1.206433 -1.069983 0.178322 5 6 0 0.000000 -1.389799 -0.413824 6 6 0 1.206433 -1.069983 0.178322 7 1 0 2.123893 1.276155 -0.340431 8 1 0 0.000000 1.567027 -1.475502 9 1 0 0.000000 -1.567027 -1.475502 10 1 0 1.281078 -1.096089 1.249724 11 1 0 2.123893 -1.276155 -0.340431 12 1 0 1.281078 1.096089 1.249724 13 1 0 -2.123893 1.276155 -0.340431 14 1 0 -1.281078 1.096089 1.249724 15 1 0 -1.281078 -1.096089 1.249724 16 1 0 -2.123893 -1.276155 -0.340431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347336 3.7588380 2.3801304 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 228.8301723790 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: D:/ypl07M3/tutorial/transition state boat/Transition_state_boat_QST2_2nd_with_fi xed_conformation.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) = -231.602802464 A.U. after 1 cycles Convg = 0.3104D-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= 4.50D-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= 1.95D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77583 -0.72504 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54067 -0.52286 -0.50446 -0.48519 Alpha occ. eigenvalues -- -0.47659 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26437 0.28740 0.30574 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35697 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43029 0.48106 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84103 0.87180 0.96815 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00486 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25782 1.31744 1.32583 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37294 1.37360 1.40830 1.41333 Alpha virt. eigenvalues -- 1.43857 1.46679 1.47392 1.61228 1.78583 Alpha virt. eigenvalues -- 1.84868 1.86655 1.97392 2.11063 2.63477 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342124 0.439220 -0.105771 -0.020011 -0.032993 0.081175 2 C 0.439220 5.281974 0.439220 -0.032993 -0.086030 -0.032993 3 C -0.105771 0.439220 5.342124 0.081175 -0.032993 -0.020011 4 C -0.020011 -0.032993 0.081175 5.342124 0.439220 -0.105771 5 C -0.032993 -0.086030 -0.032993 0.439220 5.281974 0.439220 6 C 0.081175 -0.032993 -0.020011 -0.105771 0.439220 5.342124 7 H 0.392459 -0.044225 0.003246 0.000120 0.000417 -0.009496 8 H -0.043480 0.407755 -0.043480 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043480 0.407755 -0.043480 10 H -0.016286 -0.000075 0.000332 0.000911 -0.054307 0.395182 11 H -0.009496 0.000417 0.000120 0.003246 -0.044225 0.392459 12 H 0.395182 -0.054307 0.000911 0.000332 -0.000075 -0.016286 13 H 0.003246 -0.044225 0.392459 -0.009496 0.000417 0.000120 14 H 0.000911 -0.054307 0.395182 -0.016286 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016286 0.395182 -0.054307 0.000911 16 H 0.000120 0.000417 -0.009496 0.392459 -0.044225 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043480 0.000474 -0.016286 -0.009496 0.395182 2 C -0.044225 0.407755 -0.000293 -0.000075 0.000417 -0.054307 3 C 0.003246 -0.043480 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000474 -0.043480 0.000911 0.003246 0.000332 5 C 0.000417 -0.000293 0.407755 -0.054307 -0.044225 -0.000075 6 C -0.009496 0.000474 -0.043480 0.395182 0.392459 -0.016286 7 H 0.468320 -0.002370 -0.000007 0.000226 -0.000081 -0.023479 8 H -0.002370 0.469779 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469779 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477450 -0.023479 -0.001576 11 H -0.000081 -0.000007 -0.002370 -0.023479 0.468320 0.000226 12 H -0.023479 0.002374 -0.000006 -0.001576 0.000226 0.477450 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000911 0.000332 0.000120 2 C -0.044225 -0.054307 -0.000075 0.000417 3 C 0.392459 0.395182 -0.016286 -0.009496 4 C -0.009496 -0.016286 0.395182 0.392459 5 C 0.000417 -0.000075 -0.054307 -0.044225 6 C 0.000120 0.000332 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468320 -0.023479 0.000226 -0.000081 14 H -0.023479 0.477450 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477450 -0.023479 16 H -0.000081 0.000226 -0.023479 0.468320 Mulliken atomic charges: 1 1 C -0.427206 2 C -0.219478 3 C -0.427206 4 C -0.427206 5 C -0.219478 6 C -0.427206 7 H 0.214961 8 H 0.208745 9 H 0.208745 10 H 0.217612 11 H 0.214961 12 H 0.217612 13 H 0.214961 14 H 0.217612 15 H 0.217612 16 H 0.214961 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005366 2 C -0.010733 3 C 0.005366 4 C 0.005366 5 C -0.010733 6 C 0.005366 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 0.064406 2 C -0.168919 3 C 0.064406 4 C 0.064406 5 C -0.168919 6 C 0.064406 7 H 0.004941 8 H 0.022874 9 H 0.022874 10 H 0.003675 11 H 0.004941 12 H 0.003675 13 H 0.004941 14 H 0.003675 15 H 0.003675 16 H 0.004941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073023 2 C -0.146045 3 C 0.073023 4 C 0.073023 5 C -0.146045 6 C 0.073023 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): = 587.8045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7141 YY= -44.8248 ZZ= -36.1438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1801 YY= -5.9306 ZZ= 2.7505 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= -1.4231 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2484 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7902 YYYY= -435.1829 ZZZZ= -89.1396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4787 XXZZ= -68.2330 YYZZ= -75.9993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288301723790D+02 E-N=-9.960055200145D+02 KE= 2.312131291488D+02 Symmetry A1 KE= 7.439055636405D+01 Symmetry A2 KE= 3.974664124973D+01 Symmetry B1 KE= 4.104584991571D+01 Symmetry B2 KE= 7.603008161926D+01 Exact polarizability: 74.239 0.000 63.747 0.000 0.000 50.338 Approx polarizability: 74.160 0.000 59.559 0.000 0.000 47.598 Full mass-weighted force constant matrix: Low frequencies --- -839.8678 -0.0023 -0.0021 -0.0008 2.2730 3.9776 Low frequencies --- 6.0755 155.4437 382.0437 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1563136 6.2462459 0.3271184 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000940 -0.5223461 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 -- -839.8678 155.4437 382.0437 Red. masses -- 8.4572 2.2253 5.3936 Frc consts -- 3.5148 0.0317 0.4638 IR Inten -- 1.6164 0.0000 0.0609 Raman Activ -- 27.0004 0.1943 42.0905 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 -- 395.2282 441.8648 459.2830 Red. masses -- 4.5464 2.1413 2.1547 Frc consts -- 0.4184 0.2463 0.2678 IR Inten -- 0.0000 12.2123 0.0033 Raman Activ -- 21.0827 18.1780 1.7935 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2107 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 -- 459.8839 494.2786 858.5811 Red. masses -- 1.7183 1.8146 1.4366 Frc consts -- 0.2141 0.2612 0.6240 IR Inten -- 2.7688 0.0413 0.1261 Raman Activ -- 0.6427 8.1959 5.1425 Depolar (P) -- 0.7500 0.1992 0.7301 Depolar (U) -- 0.8571 0.3322 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 -- 865.5917 872.1149 886.2182 Red. masses -- 1.2601 1.4577 1.0883 Frc consts -- 0.5562 0.6532 0.5036 IR Inten -- 15.9698 71.8621 7.3127 Raman Activ -- 1.1409 6.2493 0.6197 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 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 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 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 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -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 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -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 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 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 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.3996 1085.3772 1105.8521 Red. masses -- 1.2294 1.0423 1.8280 Frc consts -- 0.6977 0.7235 1.3171 IR Inten -- 0.0000 0.0000 2.6497 Raman Activ -- 0.7795 3.8359 7.1511 Depolar (P) -- 0.7500 0.7500 0.0479 Depolar (U) -- 0.8571 0.8571 0.0914 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 -- 1119.4542 1131.1603 1160.7624 Red. masses -- 1.0766 1.9138 1.2604 Frc consts -- 0.7949 1.4427 1.0005 IR Inten -- 0.2041 26.3952 0.1537 Raman Activ -- 0.0001 0.1126 19.3456 Depolar (P) -- 0.7500 0.7500 0.3197 Depolar (U) -- 0.8571 0.8571 0.4845 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 -- 1162.5918 1188.3458 1198.2980 Red. masses -- 1.2210 1.2180 1.2363 Frc consts -- 0.9724 1.0134 1.0460 IR Inten -- 31.5144 0.0000 0.0000 Raman Activ -- 2.9764 5.3781 6.9284 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 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 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -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 -- 1218.6654 1396.6322 1403.1422 Red. masses -- 1.2703 1.4488 2.0927 Frc consts -- 1.1116 1.6650 2.4275 IR Inten -- 20.4153 3.5419 2.1063 Raman Activ -- 3.2499 7.0411 2.6161 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 -- 1417.7224 1423.6632 1583.0319 Red. masses -- 1.8753 1.3468 1.3351 Frc consts -- 2.2208 1.6084 1.9712 IR Inten -- 0.1060 0.0000 10.4136 Raman Activ -- 9.9256 8.8655 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 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 B1 Frequencies -- 1599.7671 1671.4607 1687.1248 Red. masses -- 1.1983 1.2690 1.5068 Frc consts -- 1.8069 2.0889 2.5269 IR Inten -- 0.0000 0.5773 0.0556 Raman Activ -- 9.3340 3.5391 23.4376 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.1790 1747.6101 3301.9034 Red. masses -- 1.2400 2.8542 1.0700 Frc consts -- 2.0797 5.1360 6.8733 IR Inten -- 8.4591 0.0000 0.2120 Raman Activ -- 10.5313 22.2305 20.3067 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.52 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.52 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.20 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.20 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.20 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.20 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.3916 3307.3009 3308.6058 Red. masses -- 1.0590 1.0814 1.0764 Frc consts -- 6.8047 6.9695 6.9422 IR Inten -- 0.0000 27.5428 31.2336 Raman Activ -- 26.7538 77.1492 2.5139 Depolar (P) -- 0.7500 0.7046 0.7500 Depolar (U) -- 0.8571 0.8267 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.16 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.43 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.43 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.16 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.16 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.16 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.0910 3324.2401 3379.4876 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8440 6.9308 7.5028 IR Inten -- 30.7657 1.1255 0.0000 Raman Activ -- 0.2304 361.9475 23.7027 Depolar (P) -- 0.7500 0.0789 0.7500 Depolar (U) -- 0.8571 0.1463 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 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.37 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.5965 3396.4768 3403.3002 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5195 7.5714 7.6014 IR Inten -- 1.6305 12.6999 40.0390 Raman Activ -- 36.0412 92.1413 98.1979 Depolar (P) -- 0.7500 0.7500 0.5986 Depolar (U) -- 0.8571 0.8571 0.7489 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 0.18 -0.31 -0.07 0.17 0.30 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 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 397.98175 480.13275 758.25309 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21763 0.18040 0.11423 Rotational constants (GHZ): 4.53473 3.75884 2.38013 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.3 (Joules/Mol) 95.30121 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.65 549.68 568.64 635.74 660.80 (Kelvin) 661.67 711.16 1235.31 1245.39 1254.78 1275.07 1412.01 1561.61 1591.07 1610.64 1627.49 1670.08 1672.71 1709.76 1724.08 1753.39 2009.44 2018.81 2039.78 2048.33 2277.63 2301.71 2404.86 2427.39 2427.47 2514.42 4750.70 4751.40 4758.46 4760.34 4772.55 4782.83 4862.32 4868.23 4886.77 4896.58 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123682 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.558 73.164 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.056 15.597 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128916D-56 -56.889693 -130.993358 Total V=0 0.925760D+13 12.966499 29.856466 Vib (Bot) 0.647402D-69 -69.188826 -159.313159 Vib (Bot) 1 0.130237D+01 0.114734 0.264185 Vib (Bot) 2 0.472582D+00 -0.325523 -0.749545 Vib (Bot) 3 0.452540D+00 -0.344343 -0.792879 Vib (Bot) 4 0.390650D+00 -0.408213 -0.939944 Vib (Bot) 5 0.370553D+00 -0.431149 -0.992758 Vib (Bot) 6 0.369885D+00 -0.431933 -0.994562 Vib (Bot) 7 0.334196D+00 -0.475999 -1.096028 Vib (V=0) 0.464906D+01 0.667366 1.536666 Vib (V=0) 1 0.189505D+01 0.277621 0.639245 Vib (V=0) 2 0.118799D+01 0.074814 0.172265 Vib (V=0) 3 0.117438D+01 0.069810 0.160743 Vib (V=0) 4 0.113451D+01 0.054810 0.126204 Vib (V=0) 5 0.112234D+01 0.050125 0.115418 Vib (V=0) 6 0.112194D+01 0.049971 0.115064 Vib (V=0) 7 0.110140D+01 0.041947 0.096586 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681296D+05 4.833336 11.129167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061916 -0.000022492 -0.000009787 2 6 -0.000025938 0.000009631 0.000013310 3 6 0.000043821 -0.000034656 -0.000036249 4 6 0.000045530 -0.000023503 -0.000042543 5 6 -0.000025515 0.000012395 0.000011750 6 6 0.000063624 -0.000011339 -0.000016082 7 1 0.000009003 0.000006818 -0.000001211 8 1 -0.000003193 0.000004797 -0.000000021 9 1 -0.000004180 -0.000001641 0.000003612 10 1 -0.000046737 0.000014391 0.000018884 11 1 0.000006976 -0.000006417 0.000006259 12 1 -0.000045955 0.000019498 0.000016002 13 1 0.000002421 0.000002394 -0.000010836 14 1 -0.000040693 0.000023035 0.000023698 15 1 -0.000041475 0.000017929 0.000026580 16 1 0.000000394 -0.000010841 -0.000003366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063624 RMS 0.000025496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051541 RMS 0.000012728 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08518 0.08741 0.10155 0.13074 0.13197 Eigenvalues --- 0.14247 0.16303 0.22099 0.38561 0.38612 Eigenvalues --- 0.38964 0.39075 0.39261 0.39601 0.39763 Eigenvalues --- 0.39799 0.39875 0.40173 0.40257 0.48018 Eigenvalues --- 0.48505 0.577741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.14997 0.00162 0.00366 -0.14997 0.00000 R6 R7 R8 R9 R10 1 0.55519 -0.00162 -0.00366 -0.14997 -0.00366 R11 R12 R13 R14 R15 1 -0.00162 0.14997 0.00000 0.00366 0.00162 R16 A1 A2 A3 A4 1 -0.55519 -0.04025 -0.04815 -0.01236 0.00000 A5 A6 A7 A8 A9 1 -0.01820 0.01820 -0.09563 0.04025 0.04815 A10 A11 A12 A13 A14 1 -0.00084 -0.10168 0.01236 -0.09563 -0.10168 A15 A16 A17 A18 A19 1 -0.00084 0.04815 0.04025 0.01236 0.00000 A20 A21 A22 A23 A24 1 0.01820 -0.01820 -0.04815 -0.04025 -0.01236 A25 A26 A27 A28 A29 1 0.09563 0.00084 0.10168 0.09563 0.10168 A30 D1 D2 D3 D4 1 0.00084 0.09736 0.09365 -0.11375 -0.11745 D5 D6 D7 D8 D9 1 0.04825 0.09736 -0.11375 0.04455 0.09365 D10 D11 D12 D13 D14 1 -0.11745 0.00000 0.00483 -0.00580 0.00580 D15 D16 D17 D18 D19 1 0.01063 0.00000 -0.00483 0.00000 -0.01063 D20 D21 D22 D23 D24 1 -0.04825 -0.04455 0.11375 0.11745 -0.09736 D25 D26 D27 D28 D29 1 -0.09365 0.11375 -0.09736 0.11745 -0.09365 D30 D31 D32 D33 D34 1 0.04825 0.04455 0.00000 0.00483 -0.00580 D35 D36 D37 D38 D39 1 0.00580 0.01063 0.00000 -0.00483 0.00000 D40 D41 D42 1 -0.01063 -0.04825 -0.04455 Angle between quadratic step and forces= 45.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007524 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R2 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R3 2.03016 -0.00005 0.00000 -0.00013 -0.00013 2.03003 R4 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04395 0.00001 0.00000 0.00003 0.00003 4.04398 R7 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R8 2.03016 -0.00005 0.00000 -0.00013 -0.00013 2.03003 R9 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R10 2.03016 -0.00005 0.00000 -0.00013 -0.00013 2.03003 R11 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R12 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.03016 -0.00005 0.00000 -0.00013 -0.00013 2.03003 R15 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R16 4.04395 0.00001 0.00000 0.00003 0.00003 4.04398 A1 2.08814 -0.00001 0.00000 -0.00004 -0.00004 2.08810 A2 2.07434 0.00000 0.00000 0.00005 0.00005 2.07439 A3 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A4 2.12391 -0.00003 0.00000 -0.00012 -0.00012 2.12379 A5 2.04982 0.00001 0.00000 0.00008 0.00008 2.04989 A6 2.04982 0.00001 0.00000 0.00008 0.00008 2.04989 A7 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A8 2.08814 -0.00001 0.00000 -0.00004 -0.00004 2.08810 A9 2.07434 0.00000 0.00000 0.00005 0.00005 2.07439 A10 1.76397 0.00000 0.00000 0.00009 0.00009 1.76406 A11 1.59510 0.00000 0.00000 0.00003 0.00003 1.59512 A12 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A13 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A14 1.59510 0.00000 0.00000 0.00003 0.00003 1.59512 A15 1.76397 0.00000 0.00000 0.00009 0.00009 1.76406 A16 2.07434 0.00000 0.00000 0.00005 0.00005 2.07439 A17 2.08814 -0.00001 0.00000 -0.00004 -0.00004 2.08810 A18 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A19 2.12391 -0.00003 0.00000 -0.00012 -0.00012 2.12379 A20 2.04982 0.00001 0.00000 0.00008 0.00008 2.04989 A21 2.04982 0.00001 0.00000 0.00008 0.00008 2.04989 A22 2.07434 0.00000 0.00000 0.00005 0.00005 2.07439 A23 2.08814 -0.00001 0.00000 -0.00004 -0.00004 2.08810 A24 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A25 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A26 1.76397 0.00000 0.00000 0.00009 0.00009 1.76406 A27 1.59510 0.00000 0.00000 0.00003 0.00003 1.59512 A28 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A29 1.59510 0.00000 0.00000 0.00003 0.00003 1.59512 A30 1.76397 0.00000 0.00000 0.00009 0.00009 1.76406 D1 3.07178 0.00001 0.00000 0.00017 0.00017 3.07194 D2 0.30374 0.00000 0.00000 0.00005 0.00005 0.30379 D3 -0.60103 0.00000 0.00000 0.00004 0.00004 -0.60100 D4 2.91411 -0.00001 0.00000 -0.00008 -0.00008 2.91404 D5 -1.13007 0.00000 0.00000 -0.00008 -0.00008 -1.13015 D6 -3.07178 -0.00001 0.00000 -0.00017 -0.00017 -3.07194 D7 0.60103 0.00000 0.00000 -0.00004 -0.00004 0.60100 D8 1.63797 0.00000 0.00000 0.00004 0.00004 1.63801 D9 -0.30374 0.00000 0.00000 -0.00005 -0.00005 -0.30379 D10 -2.91411 0.00001 0.00000 0.00008 0.00008 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09663 0.00001 0.00000 0.00005 0.00005 2.09669 D13 -2.17071 0.00000 0.00000 0.00001 0.00001 -2.17070 D14 2.17071 0.00000 0.00000 -0.00001 -0.00001 2.17070 D15 -2.01585 0.00000 0.00000 0.00005 0.00005 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09663 -0.00001 0.00000 -0.00005 -0.00005 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01585 0.00000 0.00000 -0.00005 -0.00005 2.01580 D20 1.13007 0.00000 0.00000 0.00008 0.00008 1.13015 D21 -1.63797 0.00000 0.00000 -0.00004 -0.00004 -1.63801 D22 -0.60103 0.00000 0.00000 0.00004 0.00004 -0.60100 D23 2.91411 -0.00001 0.00000 -0.00008 -0.00008 2.91404 D24 3.07178 0.00001 0.00000 0.00017 0.00017 3.07194 D25 0.30374 0.00000 0.00000 0.00005 0.00005 0.30379 D26 0.60103 0.00000 0.00000 -0.00004 -0.00004 0.60100 D27 -3.07178 -0.00001 0.00000 -0.00017 -0.00017 -3.07194 D28 -2.91411 0.00001 0.00000 0.00008 0.00008 -2.91404 D29 -0.30374 0.00000 0.00000 -0.00005 -0.00005 -0.30379 D30 1.13007 0.00000 0.00000 0.00008 0.00008 1.13015 D31 -1.63797 0.00000 0.00000 -0.00004 -0.00004 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09663 -0.00001 0.00000 -0.00005 -0.00005 -2.09669 D34 2.17071 0.00000 0.00000 -0.00001 -0.00001 2.17070 D35 -2.17071 0.00000 0.00000 0.00001 0.00001 -2.17070 D36 2.01585 0.00000 0.00000 -0.00005 -0.00005 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09663 0.00001 0.00000 0.00005 0.00005 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01585 0.00000 0.00000 0.00005 0.00005 -2.01580 D41 -1.13007 0.00000 0.00000 -0.00008 -0.00008 -1.13015 D42 1.63797 0.00000 0.00000 0.00004 0.00004 1.63801 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.635749D-08 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) 1.0743 -DE/DX = -0.0001 ! ! 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) 1.0743 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 -DE/DX = -0.0001 ! ! 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) 1.0743 -DE/DX = -0.0001 ! ! 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) 119.6414 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8509 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6898 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6913 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4458 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4458 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3858 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6414 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8509 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0682 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3924 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6898 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3858 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3924 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0682 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8509 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6414 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6898 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6913 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4458 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4458 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8509 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6414 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6898 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3858 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0682 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3924 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3858 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3924 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0682 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9997 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4029 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4368 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9664 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7481 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9997 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4368 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8488 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4029 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9664 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1283 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3723 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3723 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4994 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1283 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4994 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7481 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8488 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4368 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9664 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9997 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4029 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4368 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9997 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9664 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4029 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7481 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8488 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1283 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3723 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3723 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4994 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1283 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4994 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7481 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|22-Mar-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Transition_state_boat_ QST2_2nd_with_fixed_conformation||0,1|C,-0.0955167492,-0.5695458577,0. 2272578093|C,0.0866274097,0.3472107355,1.2444988051|C,1.177872524,0.28 64630907,2.0894202295|C,0.8949216447,-1.5607785718,3.1320586088|C,-0.2 808967904,-2.0521669095,2.5987792274|C,-0.3784676286,-2.4167875203,1.2 698961885|H,-0.9877032111,-0.530739179,-0.3692669162|H,-0.7807356124,0 .8815246514,1.5920051601|H,-1.1951267635,-1.8238233605,3.1189843981|H, 0.4776421373,-2.8506256837,0.7871775564|H,-1.3251749173,-2.7339194528, 0.8742738485|H,0.7674965933,-0.9583140978,-0.2808996339|H,1.2540646959 ,0.9762417804,2.9090204378|H,2.1196738488,-0.0493415982,1.6964797297|H 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