Entering Link 1 = C:\G03W\l1.exe PID= 6132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Dec-2009 ****************************************** %chk=BoatOpt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Boat Opt -------- 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 4 B5 3 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 3 A6 4 D5 0 H 5 B8 6 A7 4 D6 0 H 6 B9 4 A8 5 D7 0 H 6 B10 4 A9 5 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 4 A11 5 D10 0 H 3 B13 4 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.3335 B2 1.50406 B3 1.54809 B4 1.50406 B5 2.52168 B6 1.08682 B7 1.09189 B8 1.09189 B9 1.0885 B10 1.08682 B11 1.0885 B12 1.09974 B13 1.09797 B14 1.09797 B15 1.09974 A1 125.30855 A2 100. A3 100. A4 111.13494 A5 121.8548 A6 115.7376 A7 118.95009 A8 92.54305 A9 150.98001 A10 121.66774 A11 111.43353 A12 112.92421 A13 113.04973 A14 112.90318 D1 -118.67424 D2 0. D3 23.94875 D4 179.62247 D5 60.60905 D6 179.2622 D7 -179.43582 D8 0.66103 D9 -0.66223 D10 119.588 D11 -120.41326 D12 -1.64815 D13 -122.81588 -------- Boat Opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 103.05066 0 C 4 B4 1 30.3459 2 87.29308 0 C 5 1.50406 4 125.30855 1 43.54345 0 H 1 B5 2 A3 3 D1 0 H 2 B6 3 A4 1 D2 0 H 5 B7 4 A5 1 D3 0 H 5 B8 4 A6 1 D4 0 H 5 B9 4 A7 1 D5 0 H 1 B10 2 A8 3 D6 0 H 3 B11 1 A9 2 D7 0 H 3 B12 1 A10 2 D8 0 H 4 B13 5 A11 1 D9 0 H 4 B14 5 A12 1 D10 0 Variables: B1 1.50406 B2 1.3335 B3 3.60049 B4 1.3335 B5 1.09974 B6 1.09189 B7 1.09189 B8 2.1409 B9 2.14254 B10 1.09797 B11 1.08682 B12 1.0885 B13 1.0885 B14 1.08682 A1 125.30855 A2 79.93416 A3 109.76804 A4 118.95009 A5 118.95009 A6 96.49549 A7 134.99808 A8 109.74318 A9 150.98001 A10 92.54305 A11 121.66774 A12 121.8548 D1 -120.65892 D2 179.2622 D3 -135.71875 D4 45.37511 D5 79.5311 D6 -3.7723 D7 0.66103 D8 -179.43582 D9 -44.20568 D10 136.07902 Iteration 1 RMS(Cart)= 0.10370069 RMS(Int)= 0.31499212 Iteration 2 RMS(Cart)= 0.06113313 RMS(Int)= 0.25196369 Iteration 3 RMS(Cart)= 0.05892711 RMS(Int)= 0.19583697 Iteration 4 RMS(Cart)= 0.07180944 RMS(Int)= 0.14728012 Iteration 5 RMS(Cart)= 0.06394419 RMS(Int)= 0.10777334 Iteration 6 RMS(Cart)= 0.04603243 RMS(Int)= 0.07850601 Iteration 7 RMS(Cart)= 0.03694803 RMS(Int)= 0.05336329 Iteration 8 RMS(Cart)= 0.03435437 RMS(Int)= 0.03211747 Iteration 9 RMS(Cart)= 0.03198819 RMS(Int)= 0.02104560 Iteration 10 RMS(Cart)= 0.00175488 RMS(Int)= 0.02100756 Iteration 11 RMS(Cart)= 0.00002074 RMS(Int)= 0.02100755 Iteration 12 RMS(Cart)= 0.00000020 RMS(Int)= 0.02100755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 1.3335 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4179 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.9113 1.5481 4.2663 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4179 1.5041 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.419 1.3335 1.5041 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 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4532 3.3666 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.2325 121.8548 109.768 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.2869 121.6677 109.7432 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.3595 116.4769 106.6371 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.1464 125.3085 125.3085 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.432 118.9501 115.7376 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4179 115.7376 118.9501 estimate D2E/DX2 ! ! A7 A(2,3,4) 77.4836 100.0 54.2541 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.6807 112.9032 121.8548 estimate D2E/DX2 ! ! A9 A(2,3,14) 120.6147 113.0497 121.6677 estimate D2E/DX2 ! ! A10 A(4,3,13) 110.038 111.4335 110.7195 estimate D2E/DX2 ! ! A11 A(4,3,14) 108.7723 112.9242 105.3405 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0067 106.6371 116.4769 estimate D2E/DX2 ! ! A13 A(3,4,5) 77.4836 100.0 54.2541 estimate D2E/DX2 ! ! A14 A(3,4,15) 108.7723 112.9242 105.3405 estimate D2E/DX2 ! ! A15 A(3,4,16) 110.038 111.4335 110.7195 estimate D2E/DX2 ! ! A16 A(5,4,15) 120.6147 113.0497 121.6677 estimate D2E/DX2 ! ! A17 A(5,4,16) 119.6807 112.9032 121.8548 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0067 106.6371 116.4769 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.1464 125.3085 125.3085 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.4179 115.7376 118.9501 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.432 118.9501 115.7376 estimate D2E/DX2 ! ! A22 A(5,6,10) 118.2869 121.6677 109.7432 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.2325 121.8548 109.768 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.3595 116.4769 106.6371 estimate D2E/DX2 ! ! A25 A(2,1,6) 86.8401 60.9232 112.6868 estimate D2E/DX2 ! ! A26 A(6,1,7) 102.4341 98.0497 108.2041 estimate D2E/DX2 ! ! A27 A(6,1,12) 109.8206 112.0536 109.6098 estimate D2E/DX2 ! ! A28 A(1,6,5) 86.8401 60.9232 112.6868 estimate D2E/DX2 ! ! A29 A(1,6,10) 109.8206 112.0536 109.6098 estimate D2E/DX2 ! ! A30 A(1,6,11) 102.4341 98.0497 108.2041 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -149.7259 179.6225 -120.6589 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 30.9969 0.3603 60.0578 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.134 -0.6622 -3.7723 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5888 -179.9244 176.9444 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -103.0231 -118.6742 -85.8402 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.8679 122.8159 -179.6225 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.5531 1.6482 0.6622 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 76.2542 60.6091 93.422 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.8548 -57.9008 -0.3603 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.1696 -179.0686 179.9244 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.393 120.4133 118.2479 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -117.3185 -119.588 -115.0222 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 117.3185 119.588 115.0222 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -124.2885 -119.9987 -126.7299 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.393 -120.4133 -118.2479 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 124.2885 119.9987 126.7299 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 103.0231 118.6742 85.8402 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -76.2542 -60.6091 -93.422 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.5531 -1.6482 -0.6622 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.1696 179.0686 -179.9244 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.8679 -122.8159 179.6225 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.8548 57.9008 0.3603 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.134 0.6622 3.7723 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 149.7259 -179.6225 120.6589 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5888 179.9244 -176.9444 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -30.9969 -0.3603 -60.0578 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 107.7167 98.6479 118.6742 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -71.5605 -80.6143 -60.6091 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.9861 -115.0147 -122.5214 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 120.2794 122.0895 121.5584 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -120.2794 -122.0895 -121.5584 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 120.7345 122.8958 115.9202 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.9861 115.0147 122.5214 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -120.7345 -122.8958 -115.9201 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -107.7167 -98.6479 -118.6742 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 71.5605 80.6143 60.6091 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 -0.055752 -0.466934 0.094448 2 6 0 0.076001 0.140096 1.370276 3 6 0 1.289238 0.622310 1.923385 4 6 0 0.906654 -1.893175 3.338238 5 6 0 -0.225823 -1.844385 2.486461 6 6 0 -0.378134 -2.586586 1.286662 7 1 0 -0.988085 -0.369087 -0.468079 8 1 0 -0.825922 0.233123 1.978635 9 1 0 -1.040016 -1.174536 2.770383 10 1 0 0.410458 -3.291289 1.009763 11 1 0 -1.372335 -2.895528 0.952936 12 1 0 0.830265 -0.531064 -0.542745 13 1 0 1.268310 1.456406 2.629856 14 1 0 2.221061 0.567666 1.354286 15 1 0 1.746012 -2.555771 3.111085 16 1 0 0.787270 -1.706421 4.408810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419006 0.000000 3 C 2.518028 1.417888 0.000000 4 C 3.671860 2.949076 2.911330 0.000000 5 C 2.765506 2.296766 2.949076 1.417888 0.000000 6 C 2.453207 2.765506 3.671860 2.518028 1.419006 7 H 1.093277 2.184283 3.447922 4.516739 3.389227 8 H 2.152534 1.091888 2.151377 3.061288 2.221272 9 H 2.937703 2.221272 3.061288 2.151377 1.091888 10 H 3.005350 3.466443 4.113784 2.760929 2.163104 11 H 2.892828 3.389227 4.516739 3.447922 2.184283 12 H 1.093231 2.163104 2.760929 4.113784 3.466443 13 H 3.446835 2.177342 1.093277 3.442716 3.626047 14 H 2.800262 2.187317 1.093231 3.423371 3.617603 15 H 4.087749 3.617603 3.423371 1.093231 2.187317 16 H 4.567355 3.626047 3.442716 1.093277 2.177342 6 7 8 9 10 6 C 0.000000 7 H 2.892828 0.000000 8 H 2.937703 2.524948 0.000000 9 H 2.152534 3.337526 1.629174 0.000000 10 H 1.093231 3.560786 3.858604 3.111960 0.000000 11 H 1.093277 2.924010 3.337526 2.524948 1.827076 12 H 3.005350 1.827076 3.111960 3.858604 3.194583 13 H 4.567355 4.245108 2.511239 3.502852 5.089324 14 H 4.087749 3.807511 3.128233 3.959195 4.276507 15 H 2.800262 5.006724 3.959195 3.128233 2.596199 16 H 3.446835 5.359515 3.502852 2.511239 3.769260 11 12 13 14 15 11 H 0.000000 12 H 3.560786 0.000000 13 H 5.359515 3.769260 0.000000 14 H 5.006724 2.596199 1.823369 0.000000 15 H 3.807511 4.276507 4.069072 3.614951 0.000000 16 H 4.245108 5.089324 3.660540 4.069072 1.823369 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742895 1.033273 1.226603 2 6 0 -0.387559 0.179146 1.148383 3 6 0 -0.387559 -1.205045 1.455665 4 6 0 -0.387559 -1.205045 -1.455665 5 6 0 -0.387559 0.179146 -1.148383 6 6 0 0.742895 1.033273 -1.226603 7 1 0 0.616597 2.093409 1.462005 8 1 0 -1.329038 0.620074 0.814587 9 1 0 -1.329038 0.620074 -0.814587 10 1 0 1.682880 0.615931 -1.597291 11 1 0 0.616597 2.093409 -1.462005 12 1 0 1.682880 0.615931 1.597291 13 1 0 -1.300102 -1.676417 1.830270 14 1 0 0.523005 -1.697241 1.807476 15 1 0 0.523005 -1.697241 -1.807476 16 1 0 -1.300102 -1.676417 -1.830270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2997843 3.1580109 2.0798605 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0419846195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.500200496 A.U. after 13 cycles Convg = 0.4466D-08 -V/T = 2.0045 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.19071 -11.18990 -11.18055 -11.17923 -11.16932 Alpha occ. eigenvalues -- -11.16880 -1.07664 -1.02736 -0.91329 -0.88472 Alpha occ. eigenvalues -- -0.78443 -0.72543 -0.64942 -0.61740 -0.59340 Alpha occ. eigenvalues -- -0.57331 -0.53226 -0.52156 -0.51457 -0.46874 Alpha occ. eigenvalues -- -0.46452 -0.29469 -0.25221 Alpha virt. eigenvalues -- 0.07865 0.14060 0.25326 0.28733 0.29404 Alpha virt. eigenvalues -- 0.32479 0.33531 0.34159 0.34610 0.35272 Alpha virt. eigenvalues -- 0.36786 0.38802 0.46096 0.50650 0.55809 Alpha virt. eigenvalues -- 0.56458 0.61226 0.83862 0.86670 0.95272 Alpha virt. eigenvalues -- 0.98404 0.99056 0.99193 1.01302 1.02733 Alpha virt. eigenvalues -- 1.05599 1.07692 1.11647 1.13018 1.20311 Alpha virt. eigenvalues -- 1.20697 1.25382 1.25737 1.28710 1.30633 Alpha virt. eigenvalues -- 1.34601 1.34940 1.35514 1.36974 1.37177 Alpha virt. eigenvalues -- 1.42475 1.43113 1.52357 1.61117 1.64794 Alpha virt. eigenvalues -- 1.77779 1.79227 1.96899 1.96955 2.24683 Alpha virt. eigenvalues -- 2.80981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276991 0.372784 -0.078117 -0.002813 -0.030124 0.119153 2 C 0.372784 5.463344 0.507252 -0.018032 -0.204467 -0.030124 3 C -0.078117 0.507252 5.212592 0.018798 -0.018032 -0.002813 4 C -0.002813 -0.018032 0.018798 5.212592 0.507252 -0.078117 5 C -0.030124 -0.204467 -0.018032 0.507252 5.463344 0.372784 6 C 0.119153 -0.030124 -0.002813 -0.078117 0.372784 5.276991 7 H 0.386766 -0.046540 0.001673 0.000004 0.000343 -0.002821 8 H -0.046075 0.401469 -0.038706 0.000308 -0.013019 0.000652 9 H 0.000652 -0.013019 0.000308 -0.038706 0.401469 -0.046075 10 H -0.001598 0.000543 0.000037 0.000400 -0.051191 0.389763 11 H -0.002821 0.000343 0.000004 0.001673 -0.046540 0.386766 12 H 0.389763 -0.051191 0.000400 0.000037 0.000543 -0.001598 13 H 0.002265 -0.046299 0.385669 0.000256 0.000179 -0.000023 14 H 0.000172 -0.049969 0.390513 -0.000117 0.000362 0.000069 15 H 0.000069 0.000362 -0.000117 0.390513 -0.049969 0.000172 16 H -0.000023 0.000179 0.000256 0.385669 -0.046299 0.002265 7 8 9 10 11 12 1 C 0.386766 -0.046075 0.000652 -0.001598 -0.002821 0.389763 2 C -0.046540 0.401469 -0.013019 0.000543 0.000343 -0.051191 3 C 0.001673 -0.038706 0.000308 0.000037 0.000004 0.000400 4 C 0.000004 0.000308 -0.038706 0.000400 0.001673 0.000037 5 C 0.000343 -0.013019 0.401469 -0.051191 -0.046540 0.000543 6 C -0.002821 0.000652 -0.046075 0.389763 0.386766 -0.001598 7 H 0.470473 -0.001427 0.000019 -0.000008 0.000027 -0.025282 8 H -0.001427 0.473024 -0.002813 -0.000010 0.000019 0.002040 9 H 0.000019 -0.002813 0.473024 0.002040 -0.001427 -0.000010 10 H -0.000008 -0.000010 0.002040 0.471481 -0.025282 -0.000032 11 H 0.000027 0.000019 -0.001427 -0.025282 0.470473 -0.000008 12 H -0.025282 0.002040 -0.000010 -0.000032 -0.000008 0.471481 13 H -0.000052 -0.001698 0.000010 0.000000 0.000000 0.000012 14 H 0.000002 0.001935 -0.000016 -0.000004 0.000000 0.001669 15 H 0.000000 -0.000016 0.001935 0.001669 0.000002 -0.000004 16 H 0.000000 0.000010 -0.001698 0.000012 -0.000052 0.000000 13 14 15 16 1 C 0.002265 0.000172 0.000069 -0.000023 2 C -0.046299 -0.049969 0.000362 0.000179 3 C 0.385669 0.390513 -0.000117 0.000256 4 C 0.000256 -0.000117 0.390513 0.385669 5 C 0.000179 0.000362 -0.049969 -0.046299 6 C -0.000023 0.000069 0.000172 0.002265 7 H -0.000052 0.000002 0.000000 0.000000 8 H -0.001698 0.001935 -0.000016 0.000010 9 H 0.000010 -0.000016 0.001935 -0.001698 10 H 0.000000 -0.000004 0.001669 0.000012 11 H 0.000000 0.000000 0.000002 -0.000052 12 H 0.000012 0.001669 -0.000004 0.000000 13 H 0.484083 -0.028514 -0.000002 -0.000004 14 H -0.028514 0.487950 -0.000025 -0.000002 15 H -0.000002 -0.000025 0.487950 -0.028514 16 H -0.000004 -0.000002 -0.028514 0.484083 Mulliken atomic charges: 1 1 C -0.387044 2 C -0.286637 3 C -0.379718 4 C -0.379718 5 C -0.286637 6 C -0.387044 7 H 0.216823 8 H 0.224304 9 H 0.224304 10 H 0.212178 11 H 0.216823 12 H 0.212178 13 H 0.204118 14 H 0.195974 15 H 0.195974 16 H 0.204118 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041957 2 C -0.062332 3 C 0.020375 4 C 0.020375 5 C -0.062332 6 C 0.041957 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): = 656.0310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0447 Y= 0.6864 Z= 0.0000 Tot= 0.6878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9157 YY= -37.3899 ZZ= -41.2209 XY= -0.2953 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5931 YY= 1.1190 ZZ= -2.7121 XY= -0.2953 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9536 YYY= 5.2884 ZZZ= 0.0000 XYY= 0.0015 XXY= -1.4852 XXZ= 0.0000 XZZ= 4.5896 YZZ= -3.4258 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.8922 YYYY= -285.6656 ZZZZ= -503.5745 XXXY= -50.0551 XXXZ= 0.0000 YYYX= -48.7290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1424 XXZZ= -93.3279 YYZZ= -110.0467 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.4054 N-N= 2.190419846195D+02 E-N=-9.755962061011D+02 KE= 2.304567543353D+02 Symmetry A' KE= 1.151197512045D+02 Symmetry A" KE= 1.153370031308D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002511375 -0.026361785 0.014719456 2 6 0.056126103 0.076336961 -0.005608780 3 6 -0.053365548 0.002990286 -0.044511216 4 6 -0.057886772 -0.026736676 -0.027791073 5 6 0.036135923 -0.055098100 0.068317816 6 6 0.010291190 0.024790356 -0.014051433 7 1 0.007968914 -0.007135773 0.014080156 8 1 0.014691633 0.020218630 -0.020329243 9 1 0.006996172 -0.030378888 0.008129695 10 1 -0.006863690 0.012700112 0.001612161 11 1 0.011112563 0.013533665 0.002454482 12 1 -0.009304767 -0.003349923 0.010639618 13 1 -0.001739231 -0.024370281 0.007255185 14 1 -0.012040005 -0.006449488 0.005824461 15 1 -0.009415610 0.010805860 -0.003880934 16 1 0.004781750 0.018505045 -0.016860350 ------------------------------------------------------------------- Cartesian Forces: Max 0.076336961 RMS 0.026767954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086966037 RMS 0.018690866 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 --- 0.04088 0.01766 0.01845 0.01845 0.03188 Eigenvalues --- 0.03274 0.03277 0.04061 0.00657 0.04669 Eigenvalues --- 0.04689 0.05655 0.05711 0.05827 0.07215 Eigenvalues --- 0.07589 0.07920 0.07988 0.08157 0.08441 Eigenvalues --- 0.08690 0.10376 0.10473 0.12316 0.15996 Eigenvalues --- 0.15999 0.17403 0.21817 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34442 0.34442 Eigenvalues --- 0.34442 0.34595 0.34595 0.38870 0.40892 Eigenvalues --- 0.42194 0.426441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.04480 0.00338 0.00247 -0.04547 0.00000 R6 R7 R8 R9 R10 1 0.71446 -0.00338 -0.00247 -0.04547 -0.00247 R11 R12 R13 R14 R15 1 -0.00338 0.04480 0.00000 0.00247 0.00338 R16 A1 A2 A3 A4 1 -0.47934 -0.02863 -0.02656 -0.02276 -0.00115 A5 A6 A7 A8 A9 1 -0.00712 0.00827 -0.10786 0.02013 0.02059 A10 A11 A12 A13 A14 1 -0.00478 -0.01437 0.02310 -0.10786 -0.01437 A15 A16 A17 A18 A19 1 -0.00478 0.02059 0.02013 0.02310 -0.00115 A20 A21 A22 A23 A24 1 0.00827 -0.00712 -0.02656 -0.02863 -0.02276 A25 A26 A27 A28 A29 1 0.12217 0.02697 -0.01011 0.12217 -0.01011 A30 D1 D2 D3 D4 1 0.02697 0.14324 0.14326 -0.00971 -0.00970 D5 D6 D7 D8 D9 1 0.07382 0.13773 -0.00419 0.07370 0.13762 D10 D11 D12 D13 D14 1 -0.00430 0.00000 -0.00595 0.01015 -0.01015 D15 D16 D17 D18 D19 1 -0.01610 0.00000 0.00595 0.00000 0.01610 D20 D21 D22 D23 D24 1 -0.07382 -0.07370 0.00419 0.00430 -0.13773 D25 D26 D27 D28 D29 1 -0.13762 0.00971 -0.14324 0.00970 -0.14326 D30 D31 D32 D33 D34 1 0.04262 0.04263 0.00000 -0.01676 -0.00038 D35 D36 D37 D38 D39 1 0.00038 -0.01638 0.00000 0.01676 0.00000 D40 D41 D42 1 0.01638 -0.04262 -0.04263 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04480 0.04480 0.04616 0.04088 2 R2 0.00338 0.00338 0.00000 0.01766 3 R3 0.00247 0.00247 0.00000 0.01845 4 R4 -0.04547 -0.04547 -0.01207 0.01845 5 R5 0.00000 0.00000 0.00183 0.03188 6 R6 0.71446 0.71446 0.03038 0.03274 7 R7 -0.00338 -0.00338 0.00000 0.03277 8 R8 -0.00247 -0.00247 0.00000 0.04061 9 R9 -0.04547 -0.04547 0.00000 0.00657 10 R10 -0.00247 -0.00247 0.00000 0.04669 11 R11 -0.00338 -0.00338 0.01008 0.04689 12 R12 0.04480 0.04480 0.00000 0.05655 13 R13 0.00000 0.00000 -0.00560 0.05711 14 R14 0.00247 0.00247 0.00362 0.05827 15 R15 0.00338 0.00338 0.00000 0.07215 16 R16 -0.47934 -0.47934 0.00222 0.07589 17 A1 -0.02863 -0.02863 0.00073 0.07920 18 A2 -0.02656 -0.02656 0.00713 0.07988 19 A3 -0.02276 -0.02276 0.00000 0.08157 20 A4 -0.00115 -0.00115 0.00000 0.08441 21 A5 -0.00712 -0.00712 -0.00086 0.08690 22 A6 0.00827 0.00827 0.00000 0.10376 23 A7 -0.10786 -0.10786 -0.03102 0.10473 24 A8 0.02013 0.02013 0.00000 0.12316 25 A9 0.02059 0.02059 0.00212 0.15996 26 A10 -0.00478 -0.00478 0.00000 0.15999 27 A11 -0.01437 -0.01437 0.00000 0.17403 28 A12 0.02310 0.02310 0.02045 0.21817 29 A13 -0.10786 -0.10786 -0.00050 0.34435 30 A14 -0.01437 -0.01437 -0.00740 0.34437 31 A15 -0.00478 -0.00478 -0.00917 0.34437 32 A16 0.02059 0.02059 -0.00806 0.34437 33 A17 0.02013 0.02013 -0.00024 0.34441 34 A18 0.02310 0.02310 0.00000 0.34442 35 A19 -0.00115 -0.00115 -0.01326 0.34442 36 A20 0.00827 0.00827 0.00000 0.34442 37 A21 -0.00712 -0.00712 -0.01216 0.34595 38 A22 -0.02656 -0.02656 -0.00941 0.34595 39 A23 -0.02863 -0.02863 0.00000 0.38870 40 A24 -0.02276 -0.02276 0.00000 0.40892 41 A25 0.12217 0.12217 -0.03374 0.42194 42 A26 0.02697 0.02697 -0.05233 0.42644 43 A27 -0.01011 -0.01011 0.000001000.00000 44 A28 0.12217 0.12217 0.000001000.00000 45 A29 -0.01011 -0.01011 0.000001000.00000 46 A30 0.02697 0.02697 0.000001000.00000 47 D1 0.14324 0.14324 0.000001000.00000 48 D2 0.14326 0.14326 0.000001000.00000 49 D3 -0.00971 -0.00971 0.000001000.00000 50 D4 -0.00970 -0.00970 0.000001000.00000 51 D5 0.07382 0.07382 0.000001000.00000 52 D6 0.13773 0.13773 0.000001000.00000 53 D7 -0.00419 -0.00419 0.000001000.00000 54 D8 0.07370 0.07370 0.000001000.00000 55 D9 0.13762 0.13762 0.000001000.00000 56 D10 -0.00430 -0.00430 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00595 -0.00595 0.000001000.00000 59 D13 0.01015 0.01015 0.000001000.00000 60 D14 -0.01015 -0.01015 0.000001000.00000 61 D15 -0.01610 -0.01610 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00595 0.00595 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01610 0.01610 0.000001000.00000 66 D20 -0.07382 -0.07382 0.000001000.00000 67 D21 -0.07370 -0.07370 0.000001000.00000 68 D22 0.00419 0.00419 0.000001000.00000 69 D23 0.00430 0.00430 0.000001000.00000 70 D24 -0.13773 -0.13773 0.000001000.00000 71 D25 -0.13762 -0.13762 0.000001000.00000 72 D26 0.00971 0.00971 0.000001000.00000 73 D27 -0.14324 -0.14324 0.000001000.00000 74 D28 0.00970 0.00970 0.000001000.00000 75 D29 -0.14326 -0.14326 0.000001000.00000 76 D30 0.04262 0.04262 0.000001000.00000 77 D31 0.04263 0.04263 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01676 -0.01676 0.000001000.00000 80 D34 -0.00038 -0.00038 0.000001000.00000 81 D35 0.00038 0.00038 0.000001000.00000 82 D36 -0.01638 -0.01638 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01676 0.01676 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01638 0.01638 0.000001000.00000 87 D41 -0.04262 -0.04262 0.000001000.00000 88 D42 -0.04263 -0.04263 0.000001000.00000 RFO step: Lambda0=7.093013672D-02 Lambda=-3.66564434D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.183 Iteration 1 RMS(Cart)= 0.03360120 RMS(Int)= 0.00045189 Iteration 2 RMS(Cart)= 0.00070473 RMS(Int)= 0.00011399 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68153 -0.01986 0.00000 -0.01684 -0.01684 2.66470 R2 2.06599 -0.01468 0.00000 -0.00450 -0.00450 2.06150 R3 2.06591 -0.01355 0.00000 -0.00396 -0.00396 2.06195 R4 2.67942 -0.08697 0.00000 -0.00402 -0.00402 2.67540 R5 2.06337 -0.02174 0.00000 -0.00518 -0.00518 2.05818 R6 5.50162 0.03593 0.00000 -0.18877 -0.18877 5.31285 R7 2.06599 -0.01387 0.00000 -0.00234 -0.00234 2.06365 R8 2.06591 -0.01297 0.00000 -0.00239 -0.00239 2.06352 R9 2.67942 -0.08697 0.00000 -0.00402 -0.00402 2.67540 R10 2.06591 -0.01297 0.00000 -0.00239 -0.00239 2.06352 R11 2.06599 -0.01387 0.00000 -0.00234 -0.00234 2.06365 R12 2.68153 -0.01986 0.00000 -0.01684 -0.01684 2.66470 R13 2.06337 -0.02174 0.00000 -0.00518 -0.00518 2.05818 R14 2.06591 -0.01355 0.00000 -0.00396 -0.00396 2.06195 R15 2.06599 -0.01468 0.00000 -0.00450 -0.00450 2.06150 R16 4.63589 0.00097 0.00000 0.15826 0.15827 4.79415 A1 2.09845 -0.00442 0.00000 0.00663 0.00628 2.10473 A2 2.06450 -0.00362 0.00000 0.00633 0.00600 2.07049 A3 1.97850 0.00697 0.00000 0.01007 0.00982 1.98831 A4 2.18422 0.01858 0.00000 0.00438 0.00437 2.18859 A5 2.04958 -0.00751 0.00000 0.00092 0.00089 2.05047 A6 2.04933 -0.01119 0.00000 -0.00541 -0.00543 2.04389 A7 1.35234 0.01029 0.00000 0.04479 0.04477 1.39711 A8 2.08882 0.00014 0.00000 -0.00529 -0.00564 2.08319 A9 2.10512 -0.00379 0.00000 -0.00819 -0.00835 2.09677 A10 1.92053 0.00107 0.00000 -0.00098 -0.00095 1.91957 A11 1.89843 -0.02124 0.00000 -0.00885 -0.00879 1.88965 A12 1.97234 0.00821 0.00000 -0.00393 -0.00412 1.96822 A13 1.35234 0.01029 0.00000 0.04479 0.04477 1.39711 A14 1.89843 -0.02124 0.00000 -0.00885 -0.00879 1.88965 A15 1.92053 0.00107 0.00000 -0.00098 -0.00095 1.91957 A16 2.10512 -0.00379 0.00000 -0.00819 -0.00835 2.09677 A17 2.08882 0.00014 0.00000 -0.00529 -0.00564 2.08319 A18 1.97234 0.00821 0.00000 -0.00393 -0.00412 1.96822 A19 2.18422 0.01858 0.00000 0.00438 0.00437 2.18859 A20 2.04933 -0.01119 0.00000 -0.00541 -0.00543 2.04389 A21 2.04958 -0.00751 0.00000 0.00092 0.00089 2.05047 A22 2.06450 -0.00362 0.00000 0.00633 0.00600 2.07049 A23 2.09845 -0.00442 0.00000 0.00663 0.00628 2.10473 A24 1.97850 0.00697 0.00000 0.01007 0.00982 1.98831 A25 1.51564 0.02321 0.00000 -0.02107 -0.02110 1.49454 A26 1.78781 -0.00053 0.00000 -0.01063 -0.01055 1.77726 A27 1.91673 -0.02205 0.00000 -0.00990 -0.00984 1.90689 A28 1.51564 0.02321 0.00000 -0.02107 -0.02110 1.49454 A29 1.91673 -0.02205 0.00000 -0.00990 -0.00984 1.90689 A30 1.78781 -0.00053 0.00000 -0.01063 -0.01055 1.77726 D1 -2.61321 -0.01259 0.00000 -0.06320 -0.06330 -2.67651 D2 0.54100 -0.00046 0.00000 -0.05186 -0.05194 0.48906 D3 -0.05470 -0.01233 0.00000 -0.01694 -0.01686 -0.07156 D4 3.09951 -0.00019 0.00000 -0.00560 -0.00550 3.09400 D5 -1.79809 0.03050 0.00000 0.00590 0.00594 -1.79216 D6 2.63314 0.02383 0.00000 -0.01702 -0.01697 2.61617 D7 0.02711 0.01175 0.00000 0.02101 0.02093 0.04804 D8 1.33089 0.01840 0.00000 -0.00539 -0.00534 1.32554 D9 -0.52106 0.01173 0.00000 -0.02831 -0.02825 -0.54932 D10 -3.12710 -0.00035 0.00000 0.00971 0.00965 -3.11745 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06635 0.00018 0.00000 0.00387 0.00381 2.07016 D13 -2.04759 -0.00312 0.00000 -0.00767 -0.00778 -2.05538 D14 2.04759 0.00312 0.00000 0.00767 0.00778 2.05538 D15 -2.16924 0.00331 0.00000 0.01153 0.01159 -2.15765 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06635 -0.00018 0.00000 -0.00387 -0.00381 -2.07016 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.16924 -0.00331 0.00000 -0.01153 -0.01159 2.15765 D20 1.79809 -0.03050 0.00000 -0.00590 -0.00594 1.79216 D21 -1.33089 -0.01840 0.00000 0.00539 0.00534 -1.32554 D22 -0.02711 -0.01175 0.00000 -0.02101 -0.02093 -0.04804 D23 3.12710 0.00035 0.00000 -0.00971 -0.00965 3.11745 D24 -2.63314 -0.02383 0.00000 0.01702 0.01697 -2.61617 D25 0.52106 -0.01173 0.00000 0.02831 0.02825 0.54932 D26 0.05470 0.01233 0.00000 0.01694 0.01686 0.07156 D27 2.61321 0.01259 0.00000 0.06320 0.06330 2.67651 D28 -3.09951 0.00019 0.00000 0.00560 0.00550 -3.09400 D29 -0.54100 0.00046 0.00000 0.05186 0.05194 -0.48906 D30 1.88001 -0.02522 0.00000 -0.03904 -0.03903 1.84098 D31 -1.24897 -0.01309 0.00000 -0.02770 -0.02767 -1.27664 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07670 -0.00196 0.00000 0.00261 0.00257 -2.07413 D34 2.09927 0.00060 0.00000 0.00141 0.00146 2.10073 D35 -2.09927 -0.00060 0.00000 -0.00141 -0.00146 -2.10073 D36 2.10722 -0.00257 0.00000 0.00119 0.00111 2.10833 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07670 0.00196 0.00000 -0.00261 -0.00257 2.07413 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10722 0.00257 0.00000 -0.00119 -0.00111 -2.10833 D41 -1.88001 0.02522 0.00000 0.03904 0.03903 -1.84098 D42 1.24897 0.01309 0.00000 0.02770 0.02767 1.27664 Item Value Threshold Converged? Maximum Force 0.086966 0.000450 NO RMS Force 0.018691 0.000300 NO Maximum Displacement 0.099281 0.001800 NO RMS Displacement 0.033542 0.001200 NO Predicted change in Energy= 1.478688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052983 -0.428234 0.077837 2 6 0 0.072843 0.148565 1.358402 3 6 0 1.285701 0.579071 1.948327 4 6 0 0.916244 -1.850104 3.314634 5 6 0 -0.232311 -1.857817 2.486905 6 6 0 -0.386370 -2.620248 1.310752 7 1 0 -0.985987 -0.341713 -0.480799 8 1 0 -0.833213 0.253549 1.953613 9 1 0 -1.054889 -1.203966 2.773403 10 1 0 0.406877 -3.315052 1.030429 11 1 0 -1.378151 -2.920185 0.969480 12 1 0 0.834844 -0.501177 -0.552255 13 1 0 1.271341 1.410998 2.655602 14 1 0 2.220441 0.517468 1.387202 15 1 0 1.761017 -2.503233 3.086217 16 1 0 0.803797 -1.663096 4.384649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410097 0.000000 3 C 2.511069 1.415758 0.000000 4 C 3.665783 2.921104 2.811438 0.000000 5 C 2.807040 2.322113 2.921104 1.415758 0.000000 6 C 2.536957 2.807040 3.665783 2.511069 1.410097 7 H 1.090898 2.178108 3.450951 4.505445 3.416704 8 H 2.142924 1.089145 2.143779 3.055868 2.259059 9 H 2.978531 2.259059 3.055868 2.143779 1.089145 10 H 3.074512 3.495109 4.096225 2.761000 2.157179 11 H 2.959885 3.416704 4.505445 3.450951 2.178108 12 H 1.091134 2.157179 2.761000 4.096225 3.495109 13 H 3.432416 2.170914 1.092038 3.345924 3.602025 14 H 2.788771 2.179242 1.091968 3.319837 3.587104 15 H 4.080021 3.587104 3.319837 1.091968 2.179242 16 H 4.561533 3.602025 3.345924 1.092038 2.170914 6 7 8 9 10 6 C 0.000000 7 H 2.959885 0.000000 8 H 2.978531 2.510785 0.000000 9 H 2.142924 3.367203 1.686874 0.000000 10 H 1.091134 3.614502 3.889088 3.103450 0.000000 11 H 1.090898 2.984228 3.367203 2.510785 1.829197 12 H 3.074512 1.829197 3.103450 3.889088 3.256676 13 H 4.561533 4.243176 2.502324 3.501894 5.071887 14 H 4.080021 3.809042 3.116934 3.951287 4.254939 15 H 2.788771 4.994177 3.951287 3.116934 2.592105 16 H 3.432416 5.349950 3.501894 2.502324 3.759959 11 12 13 14 15 11 H 0.000000 12 H 3.614502 0.000000 13 H 5.349950 3.759959 0.000000 14 H 4.994177 2.592105 1.818797 0.000000 15 H 3.809042 4.254939 3.968176 3.496049 0.000000 16 H 4.243176 5.071887 3.557844 3.968176 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736701 1.033189 1.268479 2 6 0 -0.384707 0.185086 1.161056 3 6 0 -0.384707 -1.209372 1.405719 4 6 0 -0.384707 -1.209372 -1.405719 5 6 0 -0.384707 0.185086 -1.161056 6 6 0 0.736701 1.033189 -1.268479 7 1 0 0.611452 2.093546 1.492114 8 1 0 -1.325209 0.633203 0.843437 9 1 0 -1.325209 0.633203 -0.843437 10 1 0 1.677278 0.613202 -1.628338 11 1 0 0.611452 2.093546 -1.492114 12 1 0 1.677278 0.613202 1.628338 13 1 0 -1.292840 -1.687453 1.778922 14 1 0 0.525601 -1.705919 1.748024 15 1 0 0.525601 -1.705919 -1.748024 16 1 0 -1.292840 -1.687453 -1.778922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2986509 3.1685082 2.0843454 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1948940097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.502451573 A.U. after 12 cycles Convg = 0.5901D-08 -V/T = 2.0043 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005171222 -0.008339949 0.018987453 2 6 0.043495778 0.062793201 -0.018477235 3 6 -0.041125108 0.001137110 -0.036005531 4 6 -0.044561848 -0.021459391 -0.023295966 5 6 0.025373807 -0.056358420 0.048540452 6 6 0.009311752 0.018883963 0.003675168 7 1 0.006774244 -0.009054927 0.013393736 8 1 0.012428274 0.017450315 -0.017280770 9 1 0.005829013 -0.025939700 0.007124256 10 1 -0.006142774 0.011697151 0.000788472 11 1 0.010307299 0.014174846 0.000327983 12 1 -0.008486197 -0.003710810 0.009454790 13 1 -0.002522404 -0.023116374 0.007030858 14 1 -0.011081405 -0.006555947 0.005684036 15 1 -0.008483879 0.010522737 -0.003921993 16 1 0.003712225 0.017876195 -0.016025707 ------------------------------------------------------------------- Cartesian Forces: Max 0.062793201 RMS 0.022032518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069840090 RMS 0.016298550 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 --- -0.06426 0.00651 0.01786 0.01846 0.01990 Eigenvalues --- 0.02859 0.03268 0.03704 0.04107 0.04849 Eigenvalues --- 0.04925 0.05527 0.05562 0.05900 0.07296 Eigenvalues --- 0.07666 0.07863 0.07979 0.07984 0.08446 Eigenvalues --- 0.08510 0.10336 0.10565 0.12254 0.15990 Eigenvalues --- 0.15995 0.17401 0.21968 0.34424 0.34435 Eigenvalues --- 0.34437 0.34437 0.34441 0.34442 0.34442 Eigenvalues --- 0.34442 0.34595 0.34608 0.38885 0.39110 Eigenvalues --- 0.40868 0.427981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.04471 0.00322 0.00233 -0.04606 -0.00022 R6 R7 R8 R9 R10 1 0.71516 -0.00352 -0.00261 -0.04606 -0.00261 R11 R12 R13 R14 R15 1 -0.00352 0.04471 -0.00022 0.00233 0.00322 R16 A1 A2 A3 A4 1 -0.47852 -0.02582 -0.02432 -0.02126 -0.00061 A5 A6 A7 A8 A9 1 -0.00730 0.00790 -0.10692 0.02217 0.02246 A10 A11 A12 A13 A14 1 -0.00556 -0.01538 0.02425 -0.10692 -0.01538 A15 A16 A17 A18 A19 1 -0.00556 0.02246 0.02217 0.02425 -0.00061 A20 A21 A22 A23 A24 1 0.00790 -0.00730 -0.02432 -0.02582 -0.02126 A25 A26 A27 A28 A29 1 0.12287 0.02632 -0.01128 0.12287 -0.01128 A30 D1 D2 D3 D4 1 0.02632 0.14286 0.14329 -0.01111 -0.01068 D5 D6 D7 D8 D9 1 0.07452 0.13820 -0.00296 0.07390 0.13759 D10 D11 D12 D13 D14 1 -0.00358 0.00000 -0.00601 0.01043 -0.01043 D15 D16 D17 D18 D19 1 -0.01645 0.00000 0.00601 0.00000 0.01645 D20 D21 D22 D23 D24 1 -0.07452 -0.07390 0.00296 0.00358 -0.13820 D25 D26 D27 D28 D29 1 -0.13759 0.01111 -0.14286 0.01068 -0.14329 D30 D31 D32 D33 D34 1 0.04108 0.04151 0.00000 -0.01676 -0.00117 D35 D36 D37 D38 D39 1 0.00117 -0.01559 0.00000 0.01676 0.00000 D40 D41 D42 1 0.01559 -0.04108 -0.04151 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04471 0.04471 0.02930 -0.06426 2 R2 0.00322 0.00322 0.00000 0.00651 3 R3 0.00233 0.00233 0.00000 0.01786 4 R4 -0.04606 -0.04606 0.00000 0.01846 5 R5 -0.00022 -0.00022 -0.00465 0.01990 6 R6 0.71516 0.71516 0.01694 0.02859 7 R7 -0.00352 -0.00352 0.00000 0.03268 8 R8 -0.00261 -0.00261 0.02363 0.03704 9 R9 -0.04606 -0.04606 0.00000 0.04107 10 R10 -0.00261 -0.00261 0.00807 0.04849 11 R11 -0.00352 -0.00352 0.00000 0.04925 12 R12 0.04471 0.04471 0.00000 0.05527 13 R13 -0.00022 -0.00022 -0.00513 0.05562 14 R14 0.00233 0.00233 0.00092 0.05900 15 R15 0.00322 0.00322 0.00000 0.07296 16 R16 -0.47852 -0.47852 -0.00111 0.07666 17 A1 -0.02582 -0.02582 0.00235 0.07863 18 A2 -0.02432 -0.02432 0.00521 0.07979 19 A3 -0.02126 -0.02126 0.00000 0.07984 20 A4 -0.00061 -0.00061 0.00000 0.08446 21 A5 -0.00730 -0.00730 -0.00034 0.08510 22 A6 0.00790 0.00790 0.00000 0.10336 23 A7 -0.10692 -0.10692 -0.02902 0.10565 24 A8 0.02217 0.02217 0.00000 0.12254 25 A9 0.02246 0.02246 0.00160 0.15990 26 A10 -0.00556 -0.00556 0.00000 0.15995 27 A11 -0.01538 -0.01538 0.00000 0.17401 28 A12 0.02425 0.02425 0.01751 0.21968 29 A13 -0.10692 -0.10692 -0.01318 0.34424 30 A14 -0.01538 -0.01538 -0.00263 0.34435 31 A15 -0.00556 -0.00556 0.00000 0.34437 32 A16 0.02246 0.02246 0.00000 0.34437 33 A17 0.02217 0.02217 -0.00158 0.34441 34 A18 0.02425 0.02425 0.00000 0.34442 35 A19 -0.00061 -0.00061 0.00000 0.34442 36 A20 0.00790 0.00790 -0.00590 0.34442 37 A21 -0.00730 -0.00730 0.00000 0.34595 38 A22 -0.02432 -0.02432 -0.01576 0.34608 39 A23 -0.02582 -0.02582 0.00000 0.38885 40 A24 -0.02126 -0.02126 0.01109 0.39110 41 A25 0.12287 0.12287 0.00000 0.40868 42 A26 0.02632 0.02632 -0.05381 0.42798 43 A27 -0.01128 -0.01128 0.000001000.00000 44 A28 0.12287 0.12287 0.000001000.00000 45 A29 -0.01128 -0.01128 0.000001000.00000 46 A30 0.02632 0.02632 0.000001000.00000 47 D1 0.14286 0.14286 0.000001000.00000 48 D2 0.14329 0.14329 0.000001000.00000 49 D3 -0.01111 -0.01111 0.000001000.00000 50 D4 -0.01068 -0.01068 0.000001000.00000 51 D5 0.07452 0.07452 0.000001000.00000 52 D6 0.13820 0.13820 0.000001000.00000 53 D7 -0.00296 -0.00296 0.000001000.00000 54 D8 0.07390 0.07390 0.000001000.00000 55 D9 0.13759 0.13759 0.000001000.00000 56 D10 -0.00358 -0.00358 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00601 -0.00601 0.000001000.00000 59 D13 0.01043 0.01043 0.000001000.00000 60 D14 -0.01043 -0.01043 0.000001000.00000 61 D15 -0.01645 -0.01645 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00601 0.00601 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01645 0.01645 0.000001000.00000 66 D20 -0.07452 -0.07452 0.000001000.00000 67 D21 -0.07390 -0.07390 0.000001000.00000 68 D22 0.00296 0.00296 0.000001000.00000 69 D23 0.00358 0.00358 0.000001000.00000 70 D24 -0.13820 -0.13820 0.000001000.00000 71 D25 -0.13759 -0.13759 0.000001000.00000 72 D26 0.01111 0.01111 0.000001000.00000 73 D27 -0.14286 -0.14286 0.000001000.00000 74 D28 0.01068 0.01068 0.000001000.00000 75 D29 -0.14329 -0.14329 0.000001000.00000 76 D30 0.04108 0.04108 0.000001000.00000 77 D31 0.04151 0.04151 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01676 -0.01676 0.000001000.00000 80 D34 -0.00117 -0.00117 0.000001000.00000 81 D35 0.00117 0.00117 0.000001000.00000 82 D36 -0.01559 -0.01559 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01676 0.01676 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01559 0.01559 0.000001000.00000 87 D41 -0.04108 -0.04108 0.000001000.00000 88 D42 -0.04151 -0.04151 0.000001000.00000 RFO step: Lambda0=1.135271773D-02 Lambda=-3.03302672D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.03929163 RMS(Int)= 0.00071460 Iteration 2 RMS(Cart)= 0.00098298 RMS(Int)= 0.00014941 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00014941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 -0.03035 0.00000 -0.03076 -0.03076 2.63394 R2 2.06150 -0.01337 0.00000 -0.00853 -0.00853 2.05296 R3 2.06195 -0.01212 0.00000 -0.00747 -0.00747 2.05448 R4 2.67540 -0.06984 0.00000 -0.01828 -0.01829 2.65711 R5 2.05818 -0.01810 0.00000 -0.00947 -0.00947 2.04872 R6 5.31285 0.02646 0.00000 -0.08321 -0.08312 5.22972 R7 2.06365 -0.01302 0.00000 -0.00699 -0.00699 2.05666 R8 2.06352 -0.01204 0.00000 -0.00653 -0.00653 2.05699 R9 2.67540 -0.06984 0.00000 -0.01828 -0.01829 2.65711 R10 2.06352 -0.01204 0.00000 -0.00653 -0.00653 2.05699 R11 2.06365 -0.01302 0.00000 -0.00699 -0.00699 2.05666 R12 2.66470 -0.03035 0.00000 -0.03076 -0.03076 2.63394 R13 2.05818 -0.01810 0.00000 -0.00947 -0.00947 2.04872 R14 2.06195 -0.01212 0.00000 -0.00747 -0.00747 2.05448 R15 2.06150 -0.01337 0.00000 -0.00853 -0.00853 2.05296 R16 4.79415 0.00896 0.00000 0.15910 0.15902 4.95318 A1 2.10473 -0.00306 0.00000 0.00299 0.00291 2.10764 A2 2.07049 -0.00237 0.00000 0.00394 0.00384 2.07433 A3 1.98831 0.00609 0.00000 0.01042 0.01001 1.99833 A4 2.18859 0.01444 0.00000 0.00480 0.00466 2.19325 A5 2.05047 -0.00658 0.00000 -0.00117 -0.00128 2.04919 A6 2.04389 -0.00809 0.00000 -0.00422 -0.00434 2.03955 A7 1.39711 0.01149 0.00000 0.05168 0.05180 1.44891 A8 2.08319 -0.00011 0.00000 -0.00192 -0.00193 2.08126 A9 2.09677 -0.00350 0.00000 -0.00915 -0.00881 2.08796 A10 1.91957 -0.00091 0.00000 -0.01216 -0.01249 1.90708 A11 1.88965 -0.01987 0.00000 -0.02716 -0.02715 1.86249 A12 1.96822 0.00819 0.00000 0.00459 0.00421 1.97243 A13 1.39711 0.01149 0.00000 0.05168 0.05180 1.44891 A14 1.88965 -0.01987 0.00000 -0.02716 -0.02715 1.86249 A15 1.91957 -0.00091 0.00000 -0.01216 -0.01249 1.90708 A16 2.09677 -0.00350 0.00000 -0.00915 -0.00881 2.08796 A17 2.08319 -0.00011 0.00000 -0.00192 -0.00193 2.08126 A18 1.96822 0.00819 0.00000 0.00459 0.00421 1.97243 A19 2.18859 0.01444 0.00000 0.00480 0.00466 2.19325 A20 2.04389 -0.00809 0.00000 -0.00422 -0.00434 2.03955 A21 2.05047 -0.00658 0.00000 -0.00117 -0.00128 2.04919 A22 2.07049 -0.00237 0.00000 0.00394 0.00384 2.07433 A23 2.10473 -0.00306 0.00000 0.00299 0.00291 2.10764 A24 1.98831 0.00609 0.00000 0.01042 0.01001 1.99833 A25 1.49454 0.01836 0.00000 0.00596 0.00604 1.50058 A26 1.77726 -0.00053 0.00000 -0.01250 -0.01249 1.76477 A27 1.90689 -0.02020 0.00000 -0.02779 -0.02792 1.87897 A28 1.49454 0.01836 0.00000 0.00596 0.00604 1.50058 A29 1.90689 -0.02020 0.00000 -0.02779 -0.02792 1.87897 A30 1.77726 -0.00053 0.00000 -0.01250 -0.01249 1.76477 D1 -2.67651 -0.01433 0.00000 -0.07909 -0.07918 -2.75568 D2 0.48906 -0.00230 0.00000 -0.04874 -0.04881 0.44025 D3 -0.07156 -0.01113 0.00000 -0.04010 -0.04010 -0.11166 D4 3.09400 0.00090 0.00000 -0.00975 -0.00973 3.08427 D5 -1.79216 0.02729 0.00000 0.04564 0.04555 -1.74660 D6 2.61617 0.02219 0.00000 0.03195 0.03187 2.64804 D7 0.04804 0.01074 0.00000 0.04305 0.04295 0.09099 D8 1.32554 0.01531 0.00000 0.01543 0.01537 1.34092 D9 -0.54932 0.01022 0.00000 0.00175 0.00169 -0.54763 D10 -3.11745 -0.00123 0.00000 0.01284 0.01277 -3.10467 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07016 -0.00008 0.00000 0.00538 0.00506 2.07522 D13 -2.05538 -0.00355 0.00000 -0.01450 -0.01450 -2.06988 D14 2.05538 0.00355 0.00000 0.01450 0.01450 2.06988 D15 -2.15765 0.00347 0.00000 0.01989 0.01957 -2.13809 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07016 0.00008 0.00000 -0.00538 -0.00506 -2.07522 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.15765 -0.00347 0.00000 -0.01989 -0.01957 2.13809 D20 1.79216 -0.02729 0.00000 -0.04564 -0.04555 1.74660 D21 -1.32554 -0.01531 0.00000 -0.01543 -0.01537 -1.34092 D22 -0.04804 -0.01074 0.00000 -0.04305 -0.04295 -0.09099 D23 3.11745 0.00123 0.00000 -0.01284 -0.01277 3.10467 D24 -2.61617 -0.02219 0.00000 -0.03195 -0.03187 -2.64804 D25 0.54932 -0.01022 0.00000 -0.00175 -0.00169 0.54763 D26 0.07156 0.01113 0.00000 0.04010 0.04010 0.11166 D27 2.67651 0.01433 0.00000 0.07909 0.07918 2.75568 D28 -3.09400 -0.00090 0.00000 0.00975 0.00973 -3.08427 D29 -0.48906 0.00230 0.00000 0.04874 0.04881 -0.44025 D30 1.84098 -0.02439 0.00000 -0.06818 -0.06832 1.77266 D31 -1.27664 -0.01236 0.00000 -0.03783 -0.03796 -1.31460 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07413 -0.00190 0.00000 -0.00340 -0.00332 -2.07744 D34 2.10073 0.00049 0.00000 0.00381 0.00371 2.10444 D35 -2.10073 -0.00049 0.00000 -0.00381 -0.00371 -2.10444 D36 2.10833 -0.00239 0.00000 -0.00720 -0.00702 2.10130 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07413 0.00190 0.00000 0.00340 0.00332 2.07744 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10833 0.00239 0.00000 0.00720 0.00702 -2.10130 D41 -1.84098 0.02439 0.00000 0.06818 0.06832 -1.77266 D42 1.27664 0.01236 0.00000 0.03783 0.03796 1.31460 Item Value Threshold Converged? Maximum Force 0.069840 0.000450 NO RMS Force 0.016299 0.000300 NO Maximum Displacement 0.150840 0.001800 NO RMS Displacement 0.039282 0.001200 NO Predicted change in Energy=-2.110466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046489 -0.386390 0.067411 2 6 0 0.072362 0.192397 1.329797 3 6 0 1.278206 0.557862 1.953849 4 6 0 0.914530 -1.833306 3.298779 5 6 0 -0.246383 -1.903343 2.508561 6 6 0 -0.390934 -2.651113 1.341221 7 1 0 -0.976001 -0.316499 -0.490574 8 1 0 -0.837385 0.331034 1.902935 9 1 0 -1.082986 -1.283787 2.811202 10 1 0 0.411973 -3.321556 1.044892 11 1 0 -1.375485 -2.943094 0.986774 12 1 0 0.843088 -0.486981 -0.549435 13 1 0 1.279035 1.376651 2.670830 14 1 0 2.215324 0.470090 1.407074 15 1 0 1.769375 -2.462021 3.056260 16 1 0 0.820970 -1.635118 4.364821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393821 0.000000 3 C 2.490999 1.406082 0.000000 4 C 3.668632 2.947814 2.767450 0.000000 5 C 2.881027 2.425533 2.947814 1.406082 0.000000 6 C 2.621107 2.881027 3.668632 2.490999 1.393821 7 H 1.086382 2.161433 3.438192 4.498222 3.470624 8 H 2.123525 1.084134 2.128326 3.114796 2.389248 9 H 3.067252 2.389248 3.114796 2.128326 1.084134 10 H 3.127437 3.541803 4.077554 2.747263 2.141748 11 H 3.024599 3.470624 4.498222 3.438192 2.161433 12 H 1.087182 2.141748 2.747263 4.077554 3.541803 13 H 3.412201 2.157982 1.088337 3.291050 3.620994 14 H 2.764788 2.162261 1.088512 3.252114 3.592556 15 H 4.066795 3.592556 3.252114 1.088512 2.162261 16 H 4.558458 3.620994 3.291050 1.088337 2.157982 6 7 8 9 10 6 C 0.000000 7 H 3.024599 0.000000 8 H 3.067252 2.483424 0.000000 9 H 2.123525 3.442211 1.868934 0.000000 10 H 1.087182 3.648904 3.954560 3.083384 0.000000 11 H 1.086382 3.039926 3.442211 2.483424 1.828009 12 H 3.127437 1.828009 3.083384 3.954560 3.280634 13 H 4.558458 4.236322 2.482381 3.560447 5.046645 14 H 4.066795 3.795306 3.095844 3.990803 4.214241 15 H 2.764788 4.971960 3.990803 3.095844 2.574285 16 H 3.412201 5.342539 3.560447 2.482381 3.746102 11 12 13 14 15 11 H 0.000000 12 H 3.648904 0.000000 13 H 5.342539 3.746102 0.000000 14 H 4.971960 2.574285 1.815371 0.000000 15 H 3.795306 4.214241 3.889009 3.393517 0.000000 16 H 4.236322 5.046645 3.485711 3.889009 1.815371 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731507 1.022951 1.310554 2 6 0 -0.383449 0.192261 1.212766 3 6 0 -0.383449 -1.203389 1.383725 4 6 0 -0.383449 -1.203389 -1.383725 5 6 0 -0.383449 0.192261 -1.212766 6 6 0 0.731507 1.022951 -1.310554 7 1 0 0.618002 2.082900 1.519963 8 1 0 -1.325196 0.651617 0.934467 9 1 0 -1.325196 0.651617 -0.934467 10 1 0 1.675810 0.596907 -1.640317 11 1 0 0.618002 2.082900 -1.519963 12 1 0 1.675810 0.596907 1.640317 13 1 0 -1.285508 -1.695114 1.742856 14 1 0 0.529237 -1.707247 1.696759 15 1 0 0.529237 -1.707247 -1.696759 16 1 0 -1.285508 -1.695114 -1.742856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3377938 3.0884850 2.0598219 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8195576814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.522011287 A.U. after 12 cycles Convg = 0.8487D-08 -V/T = 2.0038 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005701451 0.000318087 0.016205809 2 6 0.027884498 0.040040166 -0.017936068 3 6 -0.025982339 -0.002008308 -0.023372729 4 6 -0.027614235 -0.012737995 -0.017337740 5 6 0.015537800 -0.041139145 0.027723819 6 6 0.007502230 0.012158181 0.009546263 7 1 0.004675416 -0.009618848 0.011262028 8 1 0.007574853 0.011612062 -0.010921127 9 1 0.003281328 -0.016617788 0.004956955 10 1 -0.004717258 0.009604285 -0.000642277 11 1 0.008136743 0.013139314 -0.001538464 12 1 -0.006817395 -0.004204079 0.007124337 13 1 -0.002814738 -0.019931424 0.006611315 14 1 -0.008665252 -0.005973741 0.005270297 15 1 -0.006336235 0.009339506 -0.003342749 16 1 0.002653133 0.016019728 -0.013609669 ------------------------------------------------------------------- Cartesian Forces: Max 0.041139145 RMS 0.015108155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045410297 RMS 0.011330189 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 --- -0.10076 0.00627 0.01807 0.01854 0.01936 Eigenvalues --- 0.02861 0.03255 0.04266 0.04874 0.05252 Eigenvalues --- 0.05505 0.05567 0.05940 0.06575 0.07297 Eigenvalues --- 0.07749 0.07829 0.07893 0.07982 0.08311 Eigenvalues --- 0.08373 0.10314 0.12180 0.12427 0.15974 Eigenvalues --- 0.15975 0.17447 0.23007 0.34402 0.34435 Eigenvalues --- 0.34437 0.34437 0.34441 0.34442 0.34442 Eigenvalues --- 0.34442 0.34595 0.34822 0.38986 0.39151 Eigenvalues --- 0.40881 0.441831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.04295 0.00257 0.00176 -0.04810 -0.00102 R6 R7 R8 R9 R10 1 0.71796 -0.00413 -0.00317 -0.04810 -0.00317 R11 R12 R13 R14 R15 1 -0.00413 0.04295 -0.00102 0.00176 0.00257 R16 A1 A2 A3 A4 1 -0.47231 -0.02448 -0.02182 -0.01955 0.00008 A5 A6 A7 A8 A9 1 -0.00754 0.00734 -0.10411 0.02343 0.02266 A10 A11 A12 A13 A14 1 -0.00648 -0.01846 0.02517 -0.10411 -0.01846 A15 A16 A17 A18 A19 1 -0.00648 0.02266 0.02343 0.02517 0.00008 A20 A21 A22 A23 A24 1 0.00734 -0.00754 -0.02182 -0.02448 -0.01955 A25 A26 A27 A28 A29 1 0.12538 0.02509 -0.01399 0.12538 -0.01399 A30 D1 D2 D3 D4 1 0.02509 0.13903 0.14173 -0.01492 -0.01221 D5 D6 D7 D8 D9 1 0.07936 0.14267 0.00086 0.07625 0.13956 D10 D11 D12 D13 D14 1 -0.00225 0.00000 -0.00548 0.00998 -0.00998 D15 D16 D17 D18 D19 1 -0.01546 0.00000 0.00548 0.00000 0.01546 D20 D21 D22 D23 D24 1 -0.07936 -0.07625 -0.00086 0.00225 -0.14267 D25 D26 D27 D28 D29 1 -0.13956 0.01492 -0.13903 0.01221 -0.14173 D30 D31 D32 D33 D34 1 0.03651 0.03922 0.00000 -0.01641 -0.00071 D35 D36 D37 D38 D39 1 0.00071 -0.01571 0.00000 0.01641 0.00000 D40 D41 D42 1 0.01571 -0.03651 -0.03922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04295 0.04295 0.01312 -0.10076 2 R2 0.00257 0.00257 0.00000 0.00627 3 R3 0.00176 0.00176 0.00000 0.01807 4 R4 -0.04810 -0.04810 0.00000 0.01854 5 R5 -0.00102 -0.00102 0.00431 0.01936 6 R6 0.71796 0.71796 -0.01309 0.02861 7 R7 -0.00413 -0.00413 0.00000 0.03255 8 R8 -0.00317 -0.00317 0.00000 0.04266 9 R9 -0.04810 -0.04810 0.01027 0.04874 10 R10 -0.00317 -0.00317 0.00000 0.05252 11 R11 -0.00413 -0.00413 0.00404 0.05505 12 R12 0.04295 0.04295 0.00000 0.05567 13 R13 -0.00102 -0.00102 0.00004 0.05940 14 R14 0.00176 0.00176 0.00386 0.06575 15 R15 0.00257 0.00257 0.00000 0.07297 16 R16 -0.47231 -0.47231 -0.00109 0.07749 17 A1 -0.02448 -0.02448 0.00000 0.07829 18 A2 -0.02182 -0.02182 0.00595 0.07893 19 A3 -0.01955 -0.01955 -0.00082 0.07982 20 A4 0.00008 0.00008 0.00000 0.08311 21 A5 -0.00754 -0.00754 0.00131 0.08373 22 A6 0.00734 0.00734 0.00000 0.10314 23 A7 -0.10411 -0.10411 0.00000 0.12180 24 A8 0.02343 0.02343 -0.02052 0.12427 25 A9 0.02266 0.02266 0.00078 0.15974 26 A10 -0.00648 -0.00648 0.00000 0.15975 27 A11 -0.01846 -0.01846 0.00000 0.17447 28 A12 0.02517 0.02517 0.01020 0.23007 29 A13 -0.10411 -0.10411 -0.01081 0.34402 30 A14 -0.01846 -0.01846 0.00057 0.34435 31 A15 -0.00648 -0.00648 0.00000 0.34437 32 A16 0.02266 0.02266 0.00000 0.34437 33 A17 0.02343 0.02343 -0.00153 0.34441 34 A18 0.02517 0.02517 -0.00110 0.34442 35 A19 0.00008 0.00008 0.00000 0.34442 36 A20 0.00734 0.00734 0.00000 0.34442 37 A21 -0.00754 -0.00754 0.00000 0.34595 38 A22 -0.02182 -0.02182 -0.01006 0.34822 39 A23 -0.02448 -0.02448 0.00000 0.38986 40 A24 -0.01955 -0.01955 0.00332 0.39151 41 A25 0.12538 0.12538 0.00000 0.40881 42 A26 0.02509 0.02509 -0.04070 0.44183 43 A27 -0.01399 -0.01399 0.000001000.00000 44 A28 0.12538 0.12538 0.000001000.00000 45 A29 -0.01399 -0.01399 0.000001000.00000 46 A30 0.02509 0.02509 0.000001000.00000 47 D1 0.13903 0.13903 0.000001000.00000 48 D2 0.14173 0.14173 0.000001000.00000 49 D3 -0.01492 -0.01492 0.000001000.00000 50 D4 -0.01221 -0.01221 0.000001000.00000 51 D5 0.07936 0.07936 0.000001000.00000 52 D6 0.14267 0.14267 0.000001000.00000 53 D7 0.00086 0.00086 0.000001000.00000 54 D8 0.07625 0.07625 0.000001000.00000 55 D9 0.13956 0.13956 0.000001000.00000 56 D10 -0.00225 -0.00225 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00548 -0.00548 0.000001000.00000 59 D13 0.00998 0.00998 0.000001000.00000 60 D14 -0.00998 -0.00998 0.000001000.00000 61 D15 -0.01546 -0.01546 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00548 0.00548 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01546 0.01546 0.000001000.00000 66 D20 -0.07936 -0.07936 0.000001000.00000 67 D21 -0.07625 -0.07625 0.000001000.00000 68 D22 -0.00086 -0.00086 0.000001000.00000 69 D23 0.00225 0.00225 0.000001000.00000 70 D24 -0.14267 -0.14267 0.000001000.00000 71 D25 -0.13956 -0.13956 0.000001000.00000 72 D26 0.01492 0.01492 0.000001000.00000 73 D27 -0.13903 -0.13903 0.000001000.00000 74 D28 0.01221 0.01221 0.000001000.00000 75 D29 -0.14173 -0.14173 0.000001000.00000 76 D30 0.03651 0.03651 0.000001000.00000 77 D31 0.03922 0.03922 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01641 -0.01641 0.000001000.00000 80 D34 -0.00071 -0.00071 0.000001000.00000 81 D35 0.00071 0.00071 0.000001000.00000 82 D36 -0.01571 -0.01571 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01641 0.01641 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01571 0.01571 0.000001000.00000 87 D41 -0.03651 -0.03651 0.000001000.00000 88 D42 -0.03922 -0.03922 0.000001000.00000 RFO step: Lambda0=1.681173808D-03 Lambda=-1.47245020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.04062395 RMS(Int)= 0.00082771 Iteration 2 RMS(Cart)= 0.00097685 RMS(Int)= 0.00037296 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00037296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63394 -0.02632 0.00000 -0.02615 -0.02615 2.60779 R2 2.05296 -0.01040 0.00000 -0.00988 -0.00988 2.04308 R3 2.05448 -0.00923 0.00000 -0.00847 -0.00847 2.04601 R4 2.65711 -0.04541 0.00000 -0.01883 -0.01884 2.63827 R5 2.04872 -0.01065 0.00000 -0.00497 -0.00497 2.04374 R6 5.22972 0.00763 0.00000 -0.12994 -0.12988 5.09984 R7 2.05666 -0.01064 0.00000 -0.00984 -0.00984 2.04682 R8 2.05699 -0.00963 0.00000 -0.00872 -0.00872 2.04827 R9 2.65711 -0.04541 0.00000 -0.01883 -0.01884 2.63827 R10 2.05699 -0.00963 0.00000 -0.00872 -0.00872 2.04827 R11 2.05666 -0.01064 0.00000 -0.00984 -0.00984 2.04682 R12 2.63394 -0.02632 0.00000 -0.02615 -0.02615 2.60779 R13 2.04872 -0.01065 0.00000 -0.00497 -0.00497 2.04374 R14 2.05448 -0.00923 0.00000 -0.00847 -0.00847 2.04601 R15 2.05296 -0.01040 0.00000 -0.00988 -0.00988 2.04308 R16 4.95318 0.00421 0.00000 -0.00976 -0.00982 4.94336 A1 2.10764 -0.00161 0.00000 0.00276 0.00269 2.11033 A2 2.07433 -0.00047 0.00000 0.00819 0.00817 2.08251 A3 1.99833 0.00435 0.00000 0.00880 0.00795 2.00628 A4 2.19325 0.00588 0.00000 -0.00920 -0.00942 2.18383 A5 2.04919 -0.00303 0.00000 0.00408 0.00394 2.05314 A6 2.03955 -0.00326 0.00000 0.00355 0.00339 2.04294 A7 1.44891 0.00883 0.00000 0.03935 0.03984 1.48875 A8 2.08126 0.00035 0.00000 0.00725 0.00771 2.08897 A9 2.08796 -0.00210 0.00000 -0.00092 -0.00061 2.08735 A10 1.90708 -0.00362 0.00000 -0.04068 -0.04138 1.86569 A11 1.86249 -0.01470 0.00000 -0.03420 -0.03453 1.82796 A12 1.97243 0.00665 0.00000 0.01377 0.01246 1.98489 A13 1.44891 0.00883 0.00000 0.03935 0.03984 1.48875 A14 1.86249 -0.01470 0.00000 -0.03420 -0.03453 1.82796 A15 1.90708 -0.00362 0.00000 -0.04068 -0.04138 1.86569 A16 2.08796 -0.00210 0.00000 -0.00092 -0.00061 2.08735 A17 2.08126 0.00035 0.00000 0.00725 0.00771 2.08897 A18 1.97243 0.00665 0.00000 0.01377 0.01246 1.98489 A19 2.19325 0.00588 0.00000 -0.00920 -0.00942 2.18383 A20 2.03955 -0.00326 0.00000 0.00355 0.00339 2.04294 A21 2.04919 -0.00303 0.00000 0.00408 0.00394 2.05314 A22 2.07433 -0.00047 0.00000 0.00819 0.00817 2.08251 A23 2.10764 -0.00161 0.00000 0.00276 0.00269 2.11033 A24 1.99833 0.00435 0.00000 0.00880 0.00795 2.00628 A25 1.50058 0.01091 0.00000 0.01680 0.01728 1.51786 A26 1.76477 -0.00154 0.00000 -0.02267 -0.02290 1.74187 A27 1.87897 -0.01480 0.00000 -0.03566 -0.03599 1.84298 A28 1.50058 0.01091 0.00000 0.01680 0.01728 1.51786 A29 1.87897 -0.01480 0.00000 -0.03566 -0.03599 1.84298 A30 1.76477 -0.00154 0.00000 -0.02267 -0.02290 1.74187 D1 -2.75568 -0.01329 0.00000 -0.08008 -0.08009 -2.83578 D2 0.44025 -0.00391 0.00000 -0.04467 -0.04474 0.39551 D3 -0.11166 -0.00696 0.00000 -0.03305 -0.03305 -0.14471 D4 3.08427 0.00242 0.00000 0.00236 0.00230 3.08658 D5 -1.74660 0.01886 0.00000 0.05295 0.05275 -1.69386 D6 2.64804 0.01814 0.00000 0.07762 0.07751 2.72555 D7 0.09099 0.00679 0.00000 0.03545 0.03531 0.12630 D8 1.34092 0.00953 0.00000 0.01773 0.01760 1.35852 D9 -0.54763 0.00881 0.00000 0.04241 0.04236 -0.50526 D10 -3.10467 -0.00253 0.00000 0.00023 0.00016 -3.10451 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07522 -0.00014 0.00000 0.00899 0.00856 2.08378 D13 -2.06988 -0.00311 0.00000 -0.01865 -0.01807 -2.08795 D14 2.06988 0.00311 0.00000 0.01865 0.01807 2.08795 D15 -2.13809 0.00297 0.00000 0.02764 0.02663 -2.11145 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07522 0.00014 0.00000 -0.00899 -0.00856 -2.08378 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13809 -0.00297 0.00000 -0.02764 -0.02663 2.11145 D20 1.74660 -0.01886 0.00000 -0.05295 -0.05275 1.69386 D21 -1.34092 -0.00953 0.00000 -0.01773 -0.01760 -1.35852 D22 -0.09099 -0.00679 0.00000 -0.03545 -0.03531 -0.12630 D23 3.10467 0.00253 0.00000 -0.00023 -0.00016 3.10451 D24 -2.64804 -0.01814 0.00000 -0.07762 -0.07751 -2.72555 D25 0.54763 -0.00881 0.00000 -0.04241 -0.04236 0.50526 D26 0.11166 0.00696 0.00000 0.03305 0.03305 0.14471 D27 2.75568 0.01329 0.00000 0.08008 0.08009 2.83578 D28 -3.08427 -0.00242 0.00000 -0.00236 -0.00230 -3.08658 D29 -0.44025 0.00391 0.00000 0.04467 0.04474 -0.39551 D30 1.77266 -0.01790 0.00000 -0.06374 -0.06381 1.70884 D31 -1.31460 -0.00853 0.00000 -0.02833 -0.02846 -1.34306 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07744 -0.00163 0.00000 -0.01066 -0.01039 -2.08784 D34 2.10444 0.00034 0.00000 0.00517 0.00495 2.10939 D35 -2.10444 -0.00034 0.00000 -0.00517 -0.00495 -2.10939 D36 2.10130 -0.00197 0.00000 -0.01583 -0.01534 2.08596 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07744 0.00163 0.00000 0.01066 0.01039 2.08784 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10130 0.00197 0.00000 0.01583 0.01534 -2.08596 D41 -1.77266 0.01790 0.00000 0.06374 0.06381 -1.70884 D42 1.31460 0.00853 0.00000 0.02833 0.02846 1.34306 Item Value Threshold Converged? Maximum Force 0.045410 0.000450 NO RMS Force 0.011330 0.000300 NO Maximum Displacement 0.132583 0.001800 NO RMS Displacement 0.040802 0.001200 NO Predicted change in Energy=-1.704755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042758 -0.382856 0.080047 2 6 0 0.064022 0.213723 1.319826 3 6 0 1.264641 0.524230 1.961101 4 6 0 0.909996 -1.807552 3.272628 5 6 0 -0.260551 -1.920340 2.520145 6 6 0 -0.386521 -2.643091 1.351332 7 1 0 -0.968040 -0.342847 -0.477757 8 1 0 -0.848434 0.383968 1.874885 9 1 0 -1.109256 -1.330937 2.839445 10 1 0 0.427099 -3.282655 1.033175 11 1 0 -1.360178 -2.921146 0.972426 12 1 0 0.847361 -0.519438 -0.521016 13 1 0 1.286176 1.306491 2.709948 14 1 0 2.201977 0.402372 1.430641 15 1 0 1.774877 -2.405805 3.010121 16 1 0 0.848794 -1.569292 4.327453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379986 0.000000 3 C 2.463830 1.396113 0.000000 4 C 3.623544 2.935074 2.698719 0.000000 5 C 2.892295 2.469886 2.935074 1.396113 0.000000 6 C 2.615913 2.892295 3.623544 2.463830 1.379986 7 H 1.081153 2.146212 3.418291 4.442721 3.460699 8 H 2.111534 1.081503 2.119479 3.138235 2.464102 9 H 3.106534 2.464102 3.138235 2.119479 1.081503 10 H 3.088374 3.526848 4.006856 2.724751 2.130691 11 H 2.995806 3.460699 4.442721 3.418291 2.146212 12 H 1.082702 2.130691 2.724751 4.006856 3.526848 13 H 3.396519 2.149475 1.083129 3.186752 3.583410 14 H 2.734872 2.149121 1.083898 3.153711 3.556129 15 H 3.997681 3.556129 3.153711 1.083898 2.149121 16 H 4.499217 3.583410 3.186752 1.083129 2.149475 6 7 8 9 10 6 C 0.000000 7 H 2.995806 0.000000 8 H 3.106534 2.465256 0.000000 9 H 2.111534 3.464115 1.984768 0.000000 10 H 1.082702 3.587729 3.972352 3.071189 0.000000 11 H 1.081153 2.984029 3.464115 2.465256 1.824483 12 H 3.088374 1.824483 3.071189 3.972352 3.198046 13 H 4.499217 4.238310 2.470818 3.565234 4.960831 14 H 3.997681 3.774433 3.082644 3.994165 4.109452 15 H 2.734872 4.893330 3.994165 3.082644 2.548271 16 H 3.396519 5.281580 3.565234 2.470818 3.737072 11 12 13 14 15 11 H 0.000000 12 H 3.587729 0.000000 13 H 5.281580 3.737072 0.000000 14 H 4.893330 2.548271 1.814593 0.000000 15 H 3.774433 4.109452 3.756338 3.250081 0.000000 16 H 4.238310 4.960831 3.328326 3.756338 1.814593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733608 1.004325 1.307957 2 6 0 -0.386555 0.201663 1.234943 3 6 0 -0.386555 -1.189754 1.349360 4 6 0 -0.386555 -1.189754 -1.349360 5 6 0 -0.386555 0.201663 -1.234943 6 6 0 0.733608 1.004325 -1.307957 7 1 0 0.645112 2.066014 1.492014 8 1 0 -1.328114 0.675246 0.992384 9 1 0 -1.328114 0.675246 -0.992384 10 1 0 1.680644 0.567695 -1.599023 11 1 0 0.645112 2.066014 -1.492014 12 1 0 1.680644 0.567695 1.599023 13 1 0 -1.287399 -1.702146 1.664163 14 1 0 0.526771 -1.704217 1.625041 15 1 0 0.526771 -1.704217 -1.625041 16 1 0 -1.287399 -1.702146 -1.664163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3909356 3.1284946 2.0941032 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1513932608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.539546117 A.U. after 12 cycles Convg = 0.5818D-08 -V/T = 2.0032 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002949535 -0.001207438 0.010622248 2 6 0.020680069 0.032087165 -0.014889110 3 6 -0.017479996 -0.004973243 -0.012443085 4 6 -0.017336225 -0.004027954 -0.012974770 5 6 0.010777420 -0.033022570 0.021732329 6 6 0.004478615 0.008846236 0.004967487 7 1 0.002385563 -0.008172079 0.008448507 8 1 0.005360434 0.009176861 -0.008090949 9 1 0.002057891 -0.012537300 0.004122337 10 1 -0.002921922 0.007245652 -0.001066419 11 1 0.005238068 0.010583087 -0.002100471 12 1 -0.004602622 -0.003804922 0.005149056 13 1 -0.002787103 -0.015588668 0.005788915 14 1 -0.006102219 -0.004863606 0.003921618 15 1 -0.004286087 0.007077425 -0.002794700 16 1 0.001588579 0.013181357 -0.010392993 ------------------------------------------------------------------- Cartesian Forces: Max 0.033022570 RMS 0.011239876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029621213 RMS 0.008297077 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 --- -0.08056 0.00614 0.01115 0.01815 0.01874 Eigenvalues --- 0.02114 0.03282 0.04352 0.05002 0.05495 Eigenvalues --- 0.05629 0.05663 0.05996 0.06750 0.07332 Eigenvalues --- 0.07760 0.07794 0.07928 0.08037 0.08202 Eigenvalues --- 0.08238 0.10206 0.11217 0.12247 0.15931 Eigenvalues --- 0.15934 0.17475 0.22706 0.34429 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34442 0.34442 Eigenvalues --- 0.34451 0.34595 0.34746 0.38973 0.39097 Eigenvalues --- 0.40828 0.442661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.04062 0.00162 0.00093 -0.05034 -0.00163 R6 R7 R8 R9 R10 1 0.71200 -0.00512 -0.00405 -0.05034 -0.00405 R11 R12 R13 R14 R15 1 -0.00512 0.04062 -0.00163 0.00093 0.00162 R16 A1 A2 A3 A4 1 -0.47432 -0.02249 -0.01830 -0.01753 -0.00051 A5 A6 A7 A8 A9 1 -0.00736 0.00741 -0.10074 0.02222 0.02128 A10 A11 A12 A13 A14 1 -0.00885 -0.02262 0.02490 -0.10074 -0.02262 A15 A16 A17 A18 A19 1 -0.00885 0.02128 0.02222 0.02490 -0.00051 A20 A21 A22 A23 A24 1 0.00741 -0.00736 -0.01830 -0.02249 -0.01753 A25 A26 A27 A28 A29 1 0.12847 0.02194 -0.01779 0.12847 -0.01779 A30 D1 D2 D3 D4 1 0.02194 0.13323 0.13924 -0.01884 -0.01283 D5 D6 D7 D8 D9 1 0.08624 0.15204 0.00454 0.07958 0.14537 D10 D11 D12 D13 D14 1 -0.00213 0.00000 -0.00492 0.00790 -0.00790 D15 D16 D17 D18 D19 1 -0.01282 0.00000 0.00492 0.00000 0.01282 D20 D21 D22 D23 D24 1 -0.08624 -0.07958 -0.00454 0.00213 -0.15204 D25 D26 D27 D28 D29 1 -0.14537 0.01884 -0.13323 0.01283 -0.13924 D30 D31 D32 D33 D34 1 0.03184 0.03785 0.00000 -0.01656 -0.00015 D35 D36 D37 D38 D39 1 0.00015 -0.01641 0.00000 0.01656 0.00000 D40 D41 D42 1 0.01641 -0.03184 -0.03785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04062 0.04062 0.00751 -0.08056 2 R2 0.00162 0.00162 0.00000 0.00614 3 R3 0.00093 0.00093 -0.01739 0.01115 4 R4 -0.05034 -0.05034 0.00000 0.01815 5 R5 -0.00163 -0.00163 0.00000 0.01874 6 R6 0.71200 0.71200 0.00470 0.02114 7 R7 -0.00512 -0.00512 0.00000 0.03282 8 R8 -0.00405 -0.00405 0.00000 0.04352 9 R9 -0.05034 -0.05034 0.00914 0.05002 10 R10 -0.00405 -0.00405 0.00000 0.05495 11 R11 -0.00512 -0.00512 0.00147 0.05629 12 R12 0.04062 0.04062 0.00000 0.05663 13 R13 -0.00163 -0.00163 -0.00085 0.05996 14 R14 0.00093 0.00093 0.00378 0.06750 15 R15 0.00162 0.00162 0.00000 0.07332 16 R16 -0.47432 -0.47432 0.00000 0.07760 17 A1 -0.02249 -0.02249 0.00274 0.07794 18 A2 -0.01830 -0.01830 -0.00489 0.07928 19 A3 -0.01753 -0.01753 0.00052 0.08037 20 A4 -0.00051 -0.00051 0.00000 0.08202 21 A5 -0.00736 -0.00736 -0.00074 0.08238 22 A6 0.00741 0.00741 0.00000 0.10206 23 A7 -0.10074 -0.10074 0.01442 0.11217 24 A8 0.02222 0.02222 0.00000 0.12247 25 A9 0.02128 0.02128 0.00000 0.15931 26 A10 -0.00885 -0.00885 0.00018 0.15934 27 A11 -0.02262 -0.02262 0.00000 0.17475 28 A12 0.02490 0.02490 0.00641 0.22706 29 A13 -0.10074 -0.10074 -0.00427 0.34429 30 A14 -0.02262 -0.02262 0.00000 0.34437 31 A15 -0.00885 -0.00885 0.00000 0.34437 32 A16 0.02128 0.02128 -0.00041 0.34439 33 A17 0.02222 0.02222 -0.00124 0.34441 34 A18 0.02490 0.02490 0.00000 0.34442 35 A19 -0.00051 -0.00051 0.00000 0.34442 36 A20 0.00741 0.00741 -0.00606 0.34451 37 A21 -0.00736 -0.00736 0.00000 0.34595 38 A22 -0.01830 -0.01830 -0.00662 0.34746 39 A23 -0.02249 -0.02249 0.00000 0.38973 40 A24 -0.01753 -0.01753 0.00344 0.39097 41 A25 0.12847 0.12847 0.00000 0.40828 42 A26 0.02194 0.02194 -0.02610 0.44266 43 A27 -0.01779 -0.01779 0.000001000.00000 44 A28 0.12847 0.12847 0.000001000.00000 45 A29 -0.01779 -0.01779 0.000001000.00000 46 A30 0.02194 0.02194 0.000001000.00000 47 D1 0.13323 0.13323 0.000001000.00000 48 D2 0.13924 0.13924 0.000001000.00000 49 D3 -0.01884 -0.01884 0.000001000.00000 50 D4 -0.01283 -0.01283 0.000001000.00000 51 D5 0.08624 0.08624 0.000001000.00000 52 D6 0.15204 0.15204 0.000001000.00000 53 D7 0.00454 0.00454 0.000001000.00000 54 D8 0.07958 0.07958 0.000001000.00000 55 D9 0.14537 0.14537 0.000001000.00000 56 D10 -0.00213 -0.00213 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00492 -0.00492 0.000001000.00000 59 D13 0.00790 0.00790 0.000001000.00000 60 D14 -0.00790 -0.00790 0.000001000.00000 61 D15 -0.01282 -0.01282 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00492 0.00492 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01282 0.01282 0.000001000.00000 66 D20 -0.08624 -0.08624 0.000001000.00000 67 D21 -0.07958 -0.07958 0.000001000.00000 68 D22 -0.00454 -0.00454 0.000001000.00000 69 D23 0.00213 0.00213 0.000001000.00000 70 D24 -0.15204 -0.15204 0.000001000.00000 71 D25 -0.14537 -0.14537 0.000001000.00000 72 D26 0.01884 0.01884 0.000001000.00000 73 D27 -0.13323 -0.13323 0.000001000.00000 74 D28 0.01283 0.01283 0.000001000.00000 75 D29 -0.13924 -0.13924 0.000001000.00000 76 D30 0.03184 0.03184 0.000001000.00000 77 D31 0.03785 0.03785 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01656 -0.01656 0.000001000.00000 80 D34 -0.00015 -0.00015 0.000001000.00000 81 D35 0.00015 0.00015 0.000001000.00000 82 D36 -0.01641 -0.01641 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01656 0.01656 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01641 0.01641 0.000001000.00000 87 D41 -0.03184 -0.03184 0.000001000.00000 88 D42 -0.03785 -0.03785 0.000001000.00000 RFO step: Lambda0=6.949200816D-04 Lambda=-1.67816918D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.04170008 RMS(Int)= 0.00081541 Iteration 2 RMS(Cart)= 0.00108101 RMS(Int)= 0.00032270 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00032270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60779 -0.01626 0.00000 -0.00376 -0.00376 2.60403 R2 2.04308 -0.00670 0.00000 -0.00350 -0.00350 2.03958 R3 2.04601 -0.00616 0.00000 -0.00372 -0.00372 2.04229 R4 2.63827 -0.02962 0.00000 -0.00755 -0.00755 2.63072 R5 2.04374 -0.00723 0.00000 -0.00255 -0.00255 2.04119 R6 5.09984 0.00042 0.00000 -0.13101 -0.13099 4.96885 R7 2.04682 -0.00731 0.00000 -0.00462 -0.00462 2.04220 R8 2.04827 -0.00665 0.00000 -0.00425 -0.00425 2.04402 R9 2.63827 -0.02962 0.00000 -0.00755 -0.00755 2.63072 R10 2.04827 -0.00665 0.00000 -0.00425 -0.00425 2.04402 R11 2.04682 -0.00731 0.00000 -0.00462 -0.00462 2.04220 R12 2.60779 -0.01626 0.00000 -0.00376 -0.00376 2.60403 R13 2.04374 -0.00723 0.00000 -0.00255 -0.00255 2.04119 R14 2.04601 -0.00616 0.00000 -0.00372 -0.00372 2.04229 R15 2.04308 -0.00670 0.00000 -0.00350 -0.00350 2.03958 R16 4.94336 0.00265 0.00000 -0.06285 -0.06286 4.88050 A1 2.11033 -0.00099 0.00000 0.00200 0.00201 2.11234 A2 2.08251 -0.00009 0.00000 0.00397 0.00419 2.08669 A3 2.00628 0.00316 0.00000 0.00527 0.00467 2.01095 A4 2.18383 0.00422 0.00000 -0.00533 -0.00554 2.17829 A5 2.05314 -0.00242 0.00000 0.00181 0.00163 2.05476 A6 2.04294 -0.00239 0.00000 0.00074 0.00054 2.04349 A7 1.48875 0.00818 0.00000 0.03875 0.03912 1.52787 A8 2.08897 0.00021 0.00000 0.00487 0.00523 2.09420 A9 2.08735 -0.00145 0.00000 0.00091 0.00126 2.08861 A10 1.86569 -0.00361 0.00000 -0.03568 -0.03619 1.82951 A11 1.82796 -0.01257 0.00000 -0.03607 -0.03639 1.79158 A12 1.98489 0.00509 0.00000 0.01125 0.01006 1.99495 A13 1.48875 0.00818 0.00000 0.03875 0.03912 1.52787 A14 1.82796 -0.01257 0.00000 -0.03607 -0.03639 1.79158 A15 1.86569 -0.00361 0.00000 -0.03568 -0.03619 1.82951 A16 2.08735 -0.00145 0.00000 0.00091 0.00126 2.08861 A17 2.08897 0.00021 0.00000 0.00487 0.00523 2.09420 A18 1.98489 0.00509 0.00000 0.01125 0.01006 1.99495 A19 2.18383 0.00422 0.00000 -0.00533 -0.00554 2.17829 A20 2.04294 -0.00239 0.00000 0.00074 0.00054 2.04349 A21 2.05314 -0.00242 0.00000 0.00181 0.00163 2.05476 A22 2.08251 -0.00009 0.00000 0.00397 0.00419 2.08669 A23 2.11033 -0.00099 0.00000 0.00200 0.00201 2.11234 A24 2.00628 0.00316 0.00000 0.00527 0.00467 2.01095 A25 1.51786 0.00844 0.00000 0.02620 0.02654 1.54440 A26 1.74187 -0.00107 0.00000 -0.01400 -0.01423 1.72764 A27 1.84298 -0.01270 0.00000 -0.03869 -0.03894 1.80404 A28 1.51786 0.00844 0.00000 0.02620 0.02654 1.54440 A29 1.84298 -0.01270 0.00000 -0.03869 -0.03894 1.80404 A30 1.74187 -0.00107 0.00000 -0.01400 -0.01423 1.72764 D1 -2.83578 -0.01175 0.00000 -0.06790 -0.06787 -2.90365 D2 0.39551 -0.00363 0.00000 -0.02998 -0.02999 0.36552 D3 -0.14471 -0.00566 0.00000 -0.03812 -0.03814 -0.18285 D4 3.08658 0.00246 0.00000 -0.00020 -0.00026 3.08632 D5 -1.69386 0.01558 0.00000 0.06111 0.06099 -1.63287 D6 2.72555 0.01506 0.00000 0.07976 0.07968 2.80523 D7 0.12630 0.00565 0.00000 0.04152 0.04144 0.16774 D8 1.35852 0.00750 0.00000 0.02344 0.02338 1.38190 D9 -0.50526 0.00697 0.00000 0.04209 0.04207 -0.46319 D10 -3.10451 -0.00243 0.00000 0.00385 0.00383 -3.10068 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08378 -0.00009 0.00000 0.00890 0.00845 2.09223 D13 -2.08795 -0.00241 0.00000 -0.01404 -0.01356 -2.10151 D14 2.08795 0.00241 0.00000 0.01404 0.01356 2.10151 D15 -2.11145 0.00233 0.00000 0.02294 0.02200 -2.08945 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08378 0.00009 0.00000 -0.00890 -0.00845 -2.09223 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11145 -0.00233 0.00000 -0.02294 -0.02200 2.08945 D20 1.69386 -0.01558 0.00000 -0.06111 -0.06099 1.63287 D21 -1.35852 -0.00750 0.00000 -0.02344 -0.02338 -1.38190 D22 -0.12630 -0.00565 0.00000 -0.04152 -0.04144 -0.16774 D23 3.10451 0.00243 0.00000 -0.00385 -0.00383 3.10068 D24 -2.72555 -0.01506 0.00000 -0.07976 -0.07968 -2.80523 D25 0.50526 -0.00697 0.00000 -0.04209 -0.04207 0.46319 D26 0.14471 0.00566 0.00000 0.03812 0.03814 0.18285 D27 2.83578 0.01175 0.00000 0.06790 0.06787 2.90365 D28 -3.08658 -0.00246 0.00000 0.00020 0.00026 -3.08632 D29 -0.39551 0.00363 0.00000 0.02998 0.02999 -0.36552 D30 1.70884 -0.01550 0.00000 -0.06735 -0.06735 1.64149 D31 -1.34306 -0.00738 0.00000 -0.02942 -0.02947 -1.37252 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08784 -0.00112 0.00000 -0.00798 -0.00766 -2.09549 D34 2.10939 0.00039 0.00000 0.00589 0.00577 2.11516 D35 -2.10939 -0.00039 0.00000 -0.00589 -0.00577 -2.11516 D36 2.08596 -0.00150 0.00000 -0.01387 -0.01343 2.07253 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08784 0.00112 0.00000 0.00798 0.00766 2.09549 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08596 0.00150 0.00000 0.01387 0.01343 -2.07253 D41 -1.70884 0.01550 0.00000 0.06735 0.06735 -1.64149 D42 1.34306 0.00738 0.00000 0.02942 0.02947 1.37252 Item Value Threshold Converged? Maximum Force 0.029621 0.000450 NO RMS Force 0.008297 0.000300 NO Maximum Displacement 0.124776 0.001800 NO RMS Displacement 0.041819 0.001200 NO Predicted change in Energy=-1.380423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044936 -0.395476 0.091245 2 6 0 0.058155 0.233832 1.312808 3 6 0 1.255146 0.493149 1.974592 4 6 0 0.909611 -1.778739 3.252432 5 6 0 -0.271679 -1.934817 2.532580 6 6 0 -0.384327 -2.626969 1.346364 7 1 0 -0.967242 -0.375171 -0.468961 8 1 0 -0.855713 0.441636 1.849829 9 1 0 -1.132580 -1.378762 2.873725 10 1 0 0.440912 -3.234597 1.003206 11 1 0 -1.350944 -2.898002 0.950023 12 1 0 0.845956 -0.571441 -0.494705 13 1 0 1.291510 1.244186 2.750798 14 1 0 2.194907 0.336343 1.462514 15 1 0 1.787116 -2.344874 2.970584 16 1 0 0.873309 -1.505474 4.297364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377996 0.000000 3 C 2.454967 1.392118 0.000000 4 C 3.580178 2.921911 2.629400 0.000000 5 C 2.895013 2.509916 2.921911 1.392118 0.000000 6 C 2.582648 2.895013 3.580178 2.454967 1.377996 7 H 1.079302 2.144067 3.415251 4.397880 3.453340 8 H 2.109676 1.080152 2.115170 3.164447 2.540625 9 H 3.145157 2.540625 3.164447 2.115170 1.080152 10 H 3.021313 3.503193 3.937342 2.719966 2.129835 11 H 2.950558 3.453340 4.397880 3.415251 2.144067 12 H 1.080736 2.129835 2.719966 3.937342 3.503193 13 H 3.398206 2.147044 1.080683 3.087971 3.549259 14 H 2.726322 2.144441 1.081648 3.054401 3.519553 15 H 3.930287 3.519553 3.054401 1.081648 2.144441 16 H 4.445976 3.549259 3.087971 1.080683 2.147044 6 7 8 9 10 6 C 0.000000 7 H 2.950558 0.000000 8 H 3.145157 2.460976 0.000000 9 H 2.109676 3.494007 2.106861 0.000000 10 H 1.080736 3.510911 3.989072 3.069013 0.000000 11 H 1.079302 2.919832 3.494007 2.460976 1.823971 12 H 3.021313 1.823971 3.069013 3.989072 3.082240 13 H 4.445976 4.253367 2.463006 3.573679 4.882325 14 H 3.930287 3.773067 3.076910 4.000658 4.004881 15 H 2.726322 4.826664 4.000658 3.076910 2.544493 16 H 3.398206 5.232884 3.573679 2.463006 3.745439 11 12 13 14 15 11 H 0.000000 12 H 3.510911 0.000000 13 H 5.232884 3.745439 0.000000 14 H 4.826664 2.544493 1.816585 0.000000 15 H 3.773067 4.004881 3.629777 3.103142 0.000000 16 H 4.253367 4.882325 3.182356 3.629777 1.816585 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738532 0.996135 1.291324 2 6 0 -0.390738 0.207276 1.254958 3 6 0 -0.390738 -1.183559 1.314700 4 6 0 -0.390738 -1.183559 -1.314700 5 6 0 -0.390738 0.207276 -1.254958 6 6 0 0.738532 0.996135 -1.291324 7 1 0 0.668869 2.059909 1.459916 8 1 0 -1.335339 0.690851 1.053431 9 1 0 -1.335339 0.690851 -1.053431 10 1 0 1.691483 0.551752 -1.541120 11 1 0 0.668869 2.059909 -1.459916 12 1 0 1.691483 0.551752 1.541120 13 1 0 -1.291752 -1.712340 1.591178 14 1 0 0.524399 -1.709277 1.551571 15 1 0 0.524399 -1.709277 -1.551571 16 1 0 -1.291752 -1.712340 -1.591178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950385 3.1883570 2.1267070 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0081984189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.553364184 A.U. after 12 cycles Convg = 0.4189D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462908 -0.001959168 0.010901720 2 6 0.018015004 0.025498716 -0.014714512 3 6 -0.014341257 -0.007177958 -0.007275518 4 6 -0.013145185 0.000686195 -0.011698767 5 6 0.009722867 -0.029021933 0.015951020 6 6 0.003249740 0.009789218 0.004293756 7 1 0.001840984 -0.006399134 0.007189589 8 1 0.004014496 0.007138883 -0.006402517 9 1 0.001436900 -0.009808756 0.003129805 10 1 -0.002263882 0.006057432 -0.000887488 11 1 0.004148883 0.008775256 -0.001345356 12 1 -0.003674625 -0.003218171 0.004329641 13 1 -0.002764803 -0.012690631 0.004311939 14 1 -0.004965434 -0.003906200 0.003185976 15 1 -0.003499943 0.005729372 -0.002233621 16 1 0.000763346 0.010506878 -0.008735666 ------------------------------------------------------------------- Cartesian Forces: Max 0.029021933 RMS 0.009376955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023151941 RMS 0.006868001 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 --- -0.09204 0.00608 0.00891 0.01806 0.01893 Eigenvalues --- 0.02130 0.03326 0.04469 0.05492 0.05631 Eigenvalues --- 0.05681 0.05826 0.06136 0.06864 0.07375 Eigenvalues --- 0.07715 0.07751 0.08048 0.08069 0.08106 Eigenvalues --- 0.08184 0.10013 0.11129 0.12445 0.15862 Eigenvalues --- 0.15890 0.17595 0.23008 0.34433 0.34437 Eigenvalues --- 0.34437 0.34440 0.34442 0.34442 0.34442 Eigenvalues --- 0.34450 0.34595 0.34795 0.38930 0.39776 Eigenvalues --- 0.40781 0.441711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09429 0.00119 -0.00080 -0.10724 -0.02068 R6 R7 R8 R9 R10 1 0.70347 -0.00032 -0.00101 -0.10724 -0.00101 R11 R12 R13 R14 R15 1 -0.00032 0.09429 -0.02068 -0.00080 0.00119 R16 A1 A2 A3 A4 1 -0.46753 -0.02560 -0.02532 -0.01227 0.04939 A5 A6 A7 A8 A9 1 -0.01866 -0.02940 -0.09551 0.01426 0.01724 A10 A11 A12 A13 A14 1 0.02526 -0.00825 0.00713 -0.09551 -0.00825 A15 A16 A17 A18 A19 1 0.02526 0.01724 0.01426 0.00713 0.04939 A20 A21 A22 A23 A24 1 -0.02940 -0.01866 -0.02532 -0.02560 -0.01227 A25 A26 A27 A28 A29 1 0.13121 0.02641 -0.00484 0.13121 -0.00484 A30 D1 D2 D3 D4 1 0.02641 0.13702 0.12685 -0.03876 -0.04893 D5 D6 D7 D8 D9 1 0.08916 0.11427 0.02626 0.09994 0.12505 D10 D11 D12 D13 D14 1 0.03704 0.00000 -0.00530 0.00940 -0.00940 D15 D16 D17 D18 D19 1 -0.01470 0.00000 0.00530 0.00000 0.01470 D20 D21 D22 D23 D24 1 -0.08916 -0.09994 -0.02626 -0.03704 -0.11427 D25 D26 D27 D28 D29 1 -0.12505 0.03876 -0.13702 0.04893 -0.12685 D30 D31 D32 D33 D34 1 0.02859 0.01842 0.00000 -0.00733 -0.00210 D35 D36 D37 D38 D39 1 0.00210 -0.00523 0.00000 0.00733 0.00000 D40 D41 D42 1 0.00523 -0.02859 -0.01842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04006 0.09429 0.00420 -0.09204 2 R2 0.00120 0.00119 0.00000 0.00608 3 R3 0.00050 -0.00080 -0.03211 0.00891 4 R4 -0.05142 -0.10724 0.00000 0.01806 5 R5 -0.00197 -0.02068 0.00000 0.01893 6 R6 0.70254 0.70347 0.00448 0.02130 7 R7 -0.00566 -0.00032 0.00000 0.03326 8 R8 -0.00454 -0.00101 0.00000 0.04469 9 R9 -0.05142 -0.10724 0.01781 0.05492 10 R10 -0.00454 -0.00101 0.00000 0.05631 11 R11 -0.00566 -0.00032 -0.00045 0.05681 12 R12 0.04006 0.09429 0.00000 0.05826 13 R13 -0.00197 -0.02068 -0.00172 0.06136 14 R14 0.00050 -0.00080 0.00860 0.06864 15 R15 0.00120 0.00119 0.00000 0.07375 16 R16 -0.48114 -0.46753 0.00000 0.07715 17 A1 -0.02191 -0.02560 0.00429 0.07751 18 A2 -0.01524 -0.02532 0.00000 0.08048 19 A3 -0.01636 -0.01227 -0.00244 0.08069 20 A4 -0.00104 0.04939 -0.01027 0.08106 21 A5 -0.00727 -0.01866 0.00148 0.08184 22 A6 0.00725 -0.02940 0.00000 0.10013 23 A7 -0.09639 -0.09551 0.02275 0.11129 24 A8 0.02115 0.01426 0.00000 0.12445 25 A9 0.01996 0.01724 0.00000 0.15862 26 A10 -0.01202 0.02526 -0.00024 0.15890 27 A11 -0.02661 -0.00825 0.00000 0.17595 28 A12 0.02430 0.00713 0.00740 0.23008 29 A13 -0.09639 -0.09551 -0.00485 0.34433 30 A14 -0.02661 -0.00825 0.00000 0.34437 31 A15 -0.01202 0.02526 0.00000 0.34437 32 A16 0.01996 0.01724 0.00100 0.34440 33 A17 0.02115 0.01426 0.00214 0.34442 34 A18 0.02430 0.00713 0.00000 0.34442 35 A19 -0.00104 0.04939 0.00000 0.34442 36 A20 0.00725 -0.02940 -0.01154 0.34450 37 A21 -0.00727 -0.01866 0.00000 0.34595 38 A22 -0.01524 -0.02532 -0.00892 0.34795 39 A23 -0.02191 -0.02560 0.00000 0.38930 40 A24 -0.01636 -0.01227 0.00158 0.39776 41 A25 0.13128 0.13121 0.00000 0.40781 42 A26 0.02011 0.02641 -0.04171 0.44171 43 A27 -0.02193 -0.00484 0.000001000.00000 44 A28 0.13128 0.13121 0.000001000.00000 45 A29 -0.02193 -0.00484 0.000001000.00000 46 A30 0.02011 0.02641 0.000001000.00000 47 D1 0.12719 0.13702 0.000001000.00000 48 D2 0.13684 0.12685 0.000001000.00000 49 D3 -0.02303 -0.03876 0.000001000.00000 50 D4 -0.01338 -0.04893 0.000001000.00000 51 D5 0.09298 0.08916 0.000001000.00000 52 D6 0.16107 0.11427 0.000001000.00000 53 D7 0.00861 0.02626 0.000001000.00000 54 D8 0.08243 0.09994 0.000001000.00000 55 D9 0.15052 0.12505 0.000001000.00000 56 D10 -0.00194 0.03704 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00417 -0.00530 0.000001000.00000 59 D13 0.00643 0.00940 0.000001000.00000 60 D14 -0.00643 -0.00940 0.000001000.00000 61 D15 -0.01059 -0.01470 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00417 0.00530 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01059 0.01470 0.000001000.00000 66 D20 -0.09298 -0.08916 0.000001000.00000 67 D21 -0.08243 -0.09994 0.000001000.00000 68 D22 -0.00861 -0.02626 0.000001000.00000 69 D23 0.00194 -0.03704 0.000001000.00000 70 D24 -0.16107 -0.11427 0.000001000.00000 71 D25 -0.15052 -0.12505 0.000001000.00000 72 D26 0.02303 0.03876 0.000001000.00000 73 D27 -0.12719 -0.13702 0.000001000.00000 74 D28 0.01338 0.04893 0.000001000.00000 75 D29 -0.13684 -0.12685 0.000001000.00000 76 D30 0.02580 0.02859 0.000001000.00000 77 D31 0.03546 0.01842 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01594 -0.00733 0.000001000.00000 80 D34 0.00125 -0.00210 0.000001000.00000 81 D35 -0.00125 0.00210 0.000001000.00000 82 D36 -0.01719 -0.00523 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01594 0.00733 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01719 0.00523 0.000001000.00000 87 D41 -0.02580 -0.02859 0.000001000.00000 88 D42 -0.03546 -0.01842 0.000001000.00000 RFO step: Lambda0=1.910322875D-04 Lambda=-3.64126712D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.04374048 RMS(Int)= 0.00095519 Iteration 2 RMS(Cart)= 0.00127478 RMS(Int)= 0.00033108 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00033107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60403 -0.01457 0.00000 -0.00910 -0.00910 2.59493 R2 2.03958 -0.00543 0.00000 -0.00534 -0.00534 2.03425 R3 2.04229 -0.00485 0.00000 -0.00493 -0.00493 2.03737 R4 2.63072 -0.02315 0.00000 -0.01588 -0.01588 2.61485 R5 2.04119 -0.00521 0.00000 -0.00300 -0.00300 2.03819 R6 4.96885 -0.00347 0.00000 -0.11348 -0.11343 4.85541 R7 2.04220 -0.00582 0.00000 -0.00623 -0.00623 2.03597 R8 2.04402 -0.00526 0.00000 -0.00561 -0.00561 2.03841 R9 2.63072 -0.02315 0.00000 -0.01588 -0.01588 2.61485 R10 2.04402 -0.00526 0.00000 -0.00561 -0.00561 2.03841 R11 2.04220 -0.00582 0.00000 -0.00623 -0.00623 2.03597 R12 2.60403 -0.01457 0.00000 -0.00910 -0.00910 2.59493 R13 2.04119 -0.00521 0.00000 -0.00300 -0.00300 2.03819 R14 2.04229 -0.00485 0.00000 -0.00493 -0.00493 2.03737 R15 2.03958 -0.00543 0.00000 -0.00534 -0.00534 2.03425 R16 4.88050 0.00033 0.00000 -0.08153 -0.08158 4.79892 A1 2.11234 -0.00087 0.00000 -0.00132 -0.00141 2.11093 A2 2.08669 0.00012 0.00000 0.00202 0.00241 2.08910 A3 2.01095 0.00246 0.00000 0.00717 0.00667 2.01762 A4 2.17829 0.00197 0.00000 -0.00899 -0.00925 2.16903 A5 2.05476 -0.00161 0.00000 0.00103 0.00078 2.05554 A6 2.04349 -0.00109 0.00000 0.00341 0.00313 2.04662 A7 1.52787 0.00728 0.00000 0.03910 0.03958 1.56745 A8 2.09420 0.00008 0.00000 0.00292 0.00315 2.09735 A9 2.08861 -0.00098 0.00000 0.00005 0.00046 2.08908 A10 1.82951 -0.00307 0.00000 -0.02955 -0.03006 1.79945 A11 1.79158 -0.01085 0.00000 -0.04474 -0.04500 1.74658 A12 1.99495 0.00387 0.00000 0.01337 0.01219 2.00715 A13 1.52787 0.00728 0.00000 0.03910 0.03958 1.56745 A14 1.79158 -0.01085 0.00000 -0.04474 -0.04500 1.74658 A15 1.82951 -0.00307 0.00000 -0.02955 -0.03006 1.79945 A16 2.08861 -0.00098 0.00000 0.00005 0.00046 2.08908 A17 2.09420 0.00008 0.00000 0.00292 0.00315 2.09735 A18 1.99495 0.00387 0.00000 0.01337 0.01219 2.00715 A19 2.17829 0.00197 0.00000 -0.00899 -0.00925 2.16903 A20 2.04349 -0.00109 0.00000 0.00341 0.00313 2.04662 A21 2.05476 -0.00161 0.00000 0.00103 0.00078 2.05554 A22 2.08669 0.00012 0.00000 0.00202 0.00241 2.08910 A23 2.11234 -0.00087 0.00000 -0.00132 -0.00141 2.11093 A24 2.01095 0.00246 0.00000 0.00717 0.00667 2.01762 A25 1.54440 0.00685 0.00000 0.03351 0.03390 1.57831 A26 1.72764 -0.00051 0.00000 -0.00714 -0.00735 1.72029 A27 1.80404 -0.01101 0.00000 -0.04736 -0.04759 1.75645 A28 1.54440 0.00685 0.00000 0.03351 0.03390 1.57831 A29 1.80404 -0.01101 0.00000 -0.04736 -0.04759 1.75645 A30 1.72764 -0.00051 0.00000 -0.00714 -0.00735 1.72029 D1 -2.90365 -0.01003 0.00000 -0.05997 -0.05988 -2.96353 D2 0.36552 -0.00294 0.00000 -0.01676 -0.01679 0.34873 D3 -0.18285 -0.00478 0.00000 -0.03672 -0.03673 -0.21958 D4 3.08632 0.00232 0.00000 0.00648 0.00636 3.09268 D5 -1.63287 0.01329 0.00000 0.06903 0.06888 -1.56399 D6 2.80523 0.01256 0.00000 0.08001 0.07990 2.88513 D7 0.16774 0.00486 0.00000 0.03988 0.03981 0.20755 D8 1.38190 0.00620 0.00000 0.02593 0.02583 1.40773 D9 -0.46319 0.00547 0.00000 0.03691 0.03686 -0.42633 D10 -3.10068 -0.00223 0.00000 -0.00322 -0.00323 -3.10391 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09223 -0.00017 0.00000 0.00565 0.00511 2.09734 D13 -2.10151 -0.00181 0.00000 -0.01094 -0.01054 -2.11205 D14 2.10151 0.00181 0.00000 0.01094 0.01054 2.11205 D15 -2.08945 0.00164 0.00000 0.01659 0.01565 -2.07380 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09223 0.00017 0.00000 -0.00565 -0.00511 -2.09734 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08945 -0.00164 0.00000 -0.01659 -0.01565 2.07380 D20 1.63287 -0.01329 0.00000 -0.06903 -0.06888 1.56399 D21 -1.38190 -0.00620 0.00000 -0.02593 -0.02583 -1.40773 D22 -0.16774 -0.00486 0.00000 -0.03988 -0.03981 -0.20755 D23 3.10068 0.00223 0.00000 0.00322 0.00323 3.10391 D24 -2.80523 -0.01256 0.00000 -0.08001 -0.07990 -2.88513 D25 0.46319 -0.00547 0.00000 -0.03691 -0.03686 0.42633 D26 0.18285 0.00478 0.00000 0.03672 0.03673 0.21958 D27 2.90365 0.01003 0.00000 0.05997 0.05988 2.96353 D28 -3.08632 -0.00232 0.00000 -0.00648 -0.00636 -3.09268 D29 -0.36552 0.00294 0.00000 0.01676 0.01679 -0.34873 D30 1.64149 -0.01352 0.00000 -0.07181 -0.07176 1.56973 D31 -1.37252 -0.00642 0.00000 -0.02861 -0.02867 -1.40119 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09549 -0.00072 0.00000 -0.00571 -0.00526 -2.10075 D34 2.11516 0.00024 0.00000 0.00386 0.00389 2.11905 D35 -2.11516 -0.00024 0.00000 -0.00386 -0.00389 -2.11905 D36 2.07253 -0.00096 0.00000 -0.00957 -0.00915 2.06338 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09549 0.00072 0.00000 0.00571 0.00526 2.10075 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07253 0.00096 0.00000 0.00957 0.00915 -2.06338 D41 -1.64149 0.01352 0.00000 0.07181 0.07176 -1.56973 D42 1.37252 0.00642 0.00000 0.02861 0.02867 1.40119 Item Value Threshold Converged? Maximum Force 0.023152 0.000450 NO RMS Force 0.006868 0.000300 NO Maximum Displacement 0.136885 0.001800 NO RMS Displacement 0.043857 0.001200 NO Predicted change in Energy=-1.295599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045498 -0.410666 0.108504 2 6 0 0.055507 0.258083 1.303574 3 6 0 1.243116 0.464912 1.982895 4 6 0 0.905469 -1.755111 3.231563 5 6 0 -0.280922 -1.953928 2.547736 6 6 0 -0.379216 -2.604857 1.342643 7 1 0 -0.962852 -0.402360 -0.454696 8 1 0 -0.858558 0.505458 1.819900 9 1 0 -1.153643 -1.434722 2.911168 10 1 0 0.459659 -3.171438 0.971646 11 1 0 -1.338709 -2.873611 0.935277 12 1 0 0.845681 -0.633347 -0.455922 13 1 0 1.292158 1.188315 2.779795 14 1 0 2.181954 0.263907 1.491238 15 1 0 1.794729 -2.282091 2.923253 16 1 0 0.890326 -1.453718 4.265826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373179 0.000000 3 C 2.437315 1.383717 0.000000 4 C 3.530634 2.914194 2.569374 0.000000 5 C 2.896021 2.560101 2.914194 1.383717 0.000000 6 C 2.539477 2.896021 3.530634 2.437315 1.373179 7 H 1.076477 2.136529 3.400046 4.348456 3.447752 8 H 2.104572 1.078564 2.108375 3.196053 2.629066 9 H 3.183018 2.629066 3.196053 2.108375 1.078564 10 H 2.936335 3.469168 3.854799 2.704063 2.124818 11 H 2.902077 3.447752 4.348456 3.400046 2.136529 12 H 1.078129 2.124818 2.704063 3.854799 3.469168 13 H 3.388489 2.138660 1.077388 3.002895 3.521664 14 H 2.707128 2.134720 1.078678 2.955432 3.478612 15 H 3.848569 3.478612 2.955432 1.078678 2.134720 16 H 4.387146 3.521664 3.002895 1.077388 2.138660 6 7 8 9 10 6 C 0.000000 7 H 2.902077 0.000000 8 H 3.183018 2.451285 0.000000 9 H 2.104572 3.525793 2.245494 0.000000 10 H 1.078129 3.424293 3.997098 3.062788 0.000000 11 H 1.076477 2.860136 3.525793 2.451285 1.823225 12 H 2.936335 1.823225 3.062788 3.997098 2.937494 13 H 4.387146 4.251735 2.452197 3.588805 4.792692 14 H 3.848569 3.757709 3.067748 4.003467 3.877869 15 H 2.707128 4.748493 4.003467 3.067748 2.526286 16 H 3.388489 5.179088 3.588805 2.452197 3.740008 11 12 13 14 15 11 H 0.000000 12 H 3.424293 0.000000 13 H 5.179088 3.740008 0.000000 14 H 4.748493 2.526286 1.818419 0.000000 15 H 3.757709 3.877869 3.509541 2.946645 0.000000 16 H 4.251735 4.792692 3.057792 3.509541 1.818419 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740998 0.984395 1.269739 2 6 0 -0.393674 0.211069 1.280050 3 6 0 -0.393674 -1.172640 1.284687 4 6 0 -0.393674 -1.172640 -1.284687 5 6 0 -0.393674 0.211069 -1.280050 6 6 0 0.740998 0.984395 -1.269739 7 1 0 0.687822 2.047537 1.430068 8 1 0 -1.339708 0.704603 1.122747 9 1 0 -1.339708 0.704603 -1.122747 10 1 0 1.698493 0.530566 -1.468747 11 1 0 0.687822 2.047537 -1.430068 12 1 0 1.698493 0.530566 1.468747 13 1 0 -1.293030 -1.713275 1.528896 14 1 0 0.524526 -1.706374 1.473322 15 1 0 0.524526 -1.706374 -1.473322 16 1 0 -1.293030 -1.713275 -1.528896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4310027 3.2425879 2.1629575 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1954613118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.566291121 A.U. after 12 cycles Convg = 0.5033D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773314 -0.005872722 0.008165706 2 6 0.013450508 0.019270326 -0.011342301 3 6 -0.009663538 -0.008080151 -0.001342522 4 6 -0.007666340 0.005051390 -0.008728452 5 6 0.007161144 -0.022082122 0.011916682 6 6 0.001630013 0.009929109 -0.000722147 7 1 0.000776401 -0.004993183 0.005035201 8 1 0.002630765 0.006206398 -0.004973914 9 1 0.000495191 -0.007834961 0.002923749 10 1 -0.001493847 0.004225575 -0.000970513 11 1 0.002526617 0.006514456 -0.001437353 12 1 -0.002525795 -0.002559463 0.002845781 13 1 -0.002040219 -0.009439082 0.003854234 14 1 -0.003104656 -0.002749849 0.002379935 15 1 -0.002068982 0.004059688 -0.001450138 16 1 0.000666051 0.008354592 -0.006153947 ------------------------------------------------------------------- Cartesian Forces: Max 0.022082122 RMS 0.007118713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013316361 RMS 0.004970045 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 --- -0.09270 0.00599 0.00702 0.01781 0.01908 Eigenvalues --- 0.02199 0.03405 0.04624 0.05546 0.05664 Eigenvalues --- 0.05688 0.05999 0.06322 0.06957 0.07428 Eigenvalues --- 0.07703 0.07714 0.07884 0.07956 0.08222 Eigenvalues --- 0.08297 0.09771 0.11065 0.12773 0.15756 Eigenvalues --- 0.15793 0.17738 0.23037 0.34434 0.34437 Eigenvalues --- 0.34437 0.34440 0.34442 0.34442 0.34442 Eigenvalues --- 0.34460 0.34595 0.34797 0.38908 0.39833 Eigenvalues --- 0.40734 0.444521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09269 0.00114 -0.00077 -0.10761 -0.02070 R6 R7 R8 R9 R10 1 0.71075 -0.00035 -0.00100 -0.10761 -0.00100 R11 R12 R13 R14 R15 1 -0.00035 0.09269 -0.02070 -0.00077 0.00114 R16 A1 A2 A3 A4 1 -0.46062 -0.02552 -0.02316 -0.01109 0.05369 A5 A6 A7 A8 A9 1 -0.02024 -0.03135 -0.09876 0.01239 0.01563 A10 A11 A12 A13 A14 1 0.02720 -0.00468 0.00686 -0.09876 -0.00468 A15 A16 A17 A18 A19 1 0.02720 0.01563 0.01239 0.00686 0.05369 A20 A21 A22 A23 A24 1 -0.03135 -0.02024 -0.02316 -0.02552 -0.01109 A25 A26 A27 A28 A29 1 0.12606 0.02727 -0.00061 0.12606 -0.00061 A30 D1 D2 D3 D4 1 0.02727 0.13913 0.12784 -0.03688 -0.04816 D5 D6 D7 D8 D9 1 0.08532 0.11105 0.02425 0.09749 0.12323 D10 D11 D12 D13 D14 1 0.03643 0.00000 -0.00461 0.01008 -0.01008 D15 D16 D17 D18 D19 1 -0.01469 0.00000 0.00461 0.00000 0.01469 D20 D21 D22 D23 D24 1 -0.08532 -0.09749 -0.02425 -0.03643 -0.11105 D25 D26 D27 D28 D29 1 -0.12323 0.03688 -0.13913 0.04816 -0.12784 D30 D31 D32 D33 D34 1 0.03316 0.02187 0.00000 -0.00420 -0.00037 D35 D36 D37 D38 D39 1 0.00037 -0.00383 0.00000 0.00420 0.00000 D40 D41 D42 1 0.00383 -0.03316 -0.02187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03916 0.09269 0.00138 -0.09270 2 R2 0.00073 0.00114 0.00000 0.00599 3 R3 0.00007 -0.00077 -0.02915 0.00702 4 R4 -0.05270 -0.10761 0.00000 0.01781 5 R5 -0.00223 -0.02070 0.00000 0.01908 6 R6 0.69230 0.71075 0.00610 0.02199 7 R7 -0.00621 -0.00035 0.00000 0.03405 8 R8 -0.00504 -0.00100 0.00000 0.04624 9 R9 -0.05270 -0.10761 0.01299 0.05546 10 R10 -0.00504 -0.00100 -0.00399 0.05664 11 R11 -0.00621 -0.00035 0.00000 0.05688 12 R12 0.03916 0.09269 0.00000 0.05999 13 R13 -0.00223 -0.02070 -0.00070 0.06322 14 R14 0.00007 -0.00077 0.00744 0.06957 15 R15 0.00073 0.00114 0.00000 0.07428 16 R16 -0.48815 -0.46062 0.00102 0.07703 17 A1 -0.02267 -0.02552 0.00000 0.07714 18 A2 -0.01208 -0.02316 0.00000 0.07884 19 A3 -0.01524 -0.01109 0.00190 0.07956 20 A4 -0.00194 0.05369 -0.00878 0.08222 21 A5 -0.00728 -0.02024 0.00122 0.08297 22 A6 0.00725 -0.03135 0.00000 0.09771 23 A7 -0.09245 -0.09876 0.01546 0.11065 24 A8 0.02022 0.01239 0.00000 0.12773 25 A9 0.01808 0.01563 0.00000 0.15756 26 A10 -0.01429 0.02720 -0.00015 0.15793 27 A11 -0.03089 -0.00468 0.00000 0.17738 28 A12 0.02346 0.00686 0.00506 0.23037 29 A13 -0.09245 -0.09876 0.00185 0.34434 30 A14 -0.03089 -0.00468 0.00000 0.34437 31 A15 -0.01429 0.02720 0.00000 0.34437 32 A16 0.01808 0.01563 -0.00002 0.34440 33 A17 0.02022 0.01239 0.00046 0.34442 34 A18 0.02346 0.00686 0.00000 0.34442 35 A19 -0.00194 0.05369 0.00000 0.34442 36 A20 0.00725 -0.03135 -0.00755 0.34460 37 A21 -0.00728 -0.02024 0.00000 0.34595 38 A22 -0.01208 -0.02316 -0.00580 0.34797 39 A23 -0.02267 -0.02552 0.00000 0.38908 40 A24 -0.01524 -0.01109 0.00194 0.39833 41 A25 0.13425 0.12606 0.00000 0.40734 42 A26 0.01912 0.02727 -0.02446 0.44452 43 A27 -0.02611 -0.00061 0.000001000.00000 44 A28 0.13425 0.12606 0.000001000.00000 45 A29 -0.02611 -0.00061 0.000001000.00000 46 A30 0.01912 0.02727 0.000001000.00000 47 D1 0.12216 0.13913 0.000001000.00000 48 D2 0.13539 0.12784 0.000001000.00000 49 D3 -0.02636 -0.03688 0.000001000.00000 50 D4 -0.01314 -0.04816 0.000001000.00000 51 D5 0.09945 0.08532 0.000001000.00000 52 D6 0.16860 0.11105 0.000001000.00000 53 D7 0.01201 0.02425 0.000001000.00000 54 D8 0.08499 0.09749 0.000001000.00000 55 D9 0.15414 0.12323 0.000001000.00000 56 D10 -0.00245 0.03643 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00344 -0.00461 0.000001000.00000 59 D13 0.00592 0.01008 0.000001000.00000 60 D14 -0.00592 -0.01008 0.000001000.00000 61 D15 -0.00935 -0.01469 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00344 0.00461 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00935 0.01469 0.000001000.00000 66 D20 -0.09945 -0.08532 0.000001000.00000 67 D21 -0.08499 -0.09749 0.000001000.00000 68 D22 -0.01201 -0.02425 0.000001000.00000 69 D23 0.00245 -0.03643 0.000001000.00000 70 D24 -0.16860 -0.11105 0.000001000.00000 71 D25 -0.15414 -0.12323 0.000001000.00000 72 D26 0.02636 0.03688 0.000001000.00000 73 D27 -0.12216 -0.13913 0.000001000.00000 74 D28 0.01314 0.04816 0.000001000.00000 75 D29 -0.13539 -0.12784 0.000001000.00000 76 D30 0.02040 0.03316 0.000001000.00000 77 D31 0.03363 0.02187 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01433 -0.00420 0.000001000.00000 80 D34 0.00320 -0.00037 0.000001000.00000 81 D35 -0.00320 0.00037 0.000001000.00000 82 D36 -0.01753 -0.00383 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01433 0.00420 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01753 0.00383 0.000001000.00000 87 D41 -0.02040 -0.03316 0.000001000.00000 88 D42 -0.03363 -0.02187 0.000001000.00000 RFO step: Lambda0=2.047968789D-05 Lambda=-3.02719928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.04461137 RMS(Int)= 0.00092693 Iteration 2 RMS(Cart)= 0.00128383 RMS(Int)= 0.00027272 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00027272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59493 -0.00726 0.00000 0.00300 0.00300 2.59793 R2 2.03425 -0.00333 0.00000 -0.00272 -0.00272 2.03152 R3 2.03737 -0.00305 0.00000 -0.00285 -0.00285 2.03452 R4 2.61485 -0.01332 0.00000 -0.00751 -0.00751 2.60733 R5 2.03819 -0.00319 0.00000 -0.00151 -0.00151 2.03668 R6 4.85541 -0.00643 0.00000 -0.11821 -0.11815 4.73726 R7 2.03597 -0.00358 0.00000 -0.00335 -0.00335 2.03262 R8 2.03841 -0.00327 0.00000 -0.00319 -0.00319 2.03522 R9 2.61485 -0.01332 0.00000 -0.00751 -0.00751 2.60733 R10 2.03841 -0.00327 0.00000 -0.00319 -0.00319 2.03522 R11 2.03597 -0.00358 0.00000 -0.00335 -0.00335 2.03262 R12 2.59493 -0.00726 0.00000 0.00300 0.00300 2.59793 R13 2.03819 -0.00319 0.00000 -0.00151 -0.00151 2.03668 R14 2.03737 -0.00305 0.00000 -0.00285 -0.00285 2.03452 R15 2.03425 -0.00333 0.00000 -0.00272 -0.00272 2.03152 R16 4.79892 -0.00309 0.00000 -0.11314 -0.11320 4.68572 A1 2.11093 -0.00053 0.00000 -0.00024 -0.00041 2.11052 A2 2.08910 0.00025 0.00000 0.00103 0.00149 2.09059 A3 2.01762 0.00158 0.00000 0.00395 0.00359 2.02121 A4 2.16903 0.00132 0.00000 -0.00584 -0.00600 2.16304 A5 2.05554 -0.00132 0.00000 -0.00093 -0.00108 2.05446 A6 2.04662 -0.00078 0.00000 0.00195 0.00177 2.04839 A7 1.56745 0.00607 0.00000 0.03647 0.03672 1.60417 A8 2.09735 0.00022 0.00000 0.00419 0.00431 2.10167 A9 2.08908 -0.00050 0.00000 0.00083 0.00123 2.09031 A10 1.79945 -0.00249 0.00000 -0.02227 -0.02265 1.77681 A11 1.74658 -0.00889 0.00000 -0.04559 -0.04576 1.70082 A12 2.00715 0.00249 0.00000 0.00840 0.00741 2.01456 A13 1.56745 0.00607 0.00000 0.03647 0.03672 1.60417 A14 1.74658 -0.00889 0.00000 -0.04559 -0.04576 1.70082 A15 1.79945 -0.00249 0.00000 -0.02227 -0.02265 1.77681 A16 2.08908 -0.00050 0.00000 0.00083 0.00123 2.09031 A17 2.09735 0.00022 0.00000 0.00419 0.00431 2.10167 A18 2.00715 0.00249 0.00000 0.00840 0.00741 2.01456 A19 2.16903 0.00132 0.00000 -0.00584 -0.00600 2.16304 A20 2.04662 -0.00078 0.00000 0.00195 0.00177 2.04839 A21 2.05554 -0.00132 0.00000 -0.00093 -0.00108 2.05446 A22 2.08910 0.00025 0.00000 0.00103 0.00149 2.09059 A23 2.11093 -0.00053 0.00000 -0.00024 -0.00041 2.11052 A24 2.01762 0.00158 0.00000 0.00395 0.00359 2.02121 A25 1.57831 0.00551 0.00000 0.03577 0.03591 1.61421 A26 1.72029 -0.00018 0.00000 -0.00203 -0.00217 1.71812 A27 1.75645 -0.00904 0.00000 -0.04763 -0.04776 1.70869 A28 1.57831 0.00551 0.00000 0.03577 0.03591 1.61421 A29 1.75645 -0.00904 0.00000 -0.04763 -0.04776 1.70869 A30 1.72029 -0.00018 0.00000 -0.00203 -0.00217 1.71812 D1 -2.96353 -0.00802 0.00000 -0.04903 -0.04899 -3.01252 D2 0.34873 -0.00242 0.00000 -0.01522 -0.01524 0.33350 D3 -0.21958 -0.00389 0.00000 -0.03437 -0.03438 -0.25396 D4 3.09268 0.00170 0.00000 -0.00055 -0.00063 3.09205 D5 -1.56399 0.01081 0.00000 0.06814 0.06807 -1.49593 D6 2.88513 0.01003 0.00000 0.07156 0.07149 2.95662 D7 0.20755 0.00399 0.00000 0.03670 0.03666 0.24421 D8 1.40773 0.00519 0.00000 0.03423 0.03417 1.44190 D9 -0.42633 0.00441 0.00000 0.03765 0.03759 -0.38874 D10 -3.10391 -0.00163 0.00000 0.00279 0.00276 -3.10114 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09734 -0.00016 0.00000 0.00374 0.00322 2.10056 D13 -2.11205 -0.00153 0.00000 -0.01114 -0.01085 -2.12290 D14 2.11205 0.00153 0.00000 0.01114 0.01085 2.12290 D15 -2.07380 0.00137 0.00000 0.01487 0.01407 -2.05972 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09734 0.00016 0.00000 -0.00374 -0.00322 -2.10056 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07380 -0.00137 0.00000 -0.01487 -0.01407 2.05972 D20 1.56399 -0.01081 0.00000 -0.06814 -0.06807 1.49593 D21 -1.40773 -0.00519 0.00000 -0.03423 -0.03417 -1.44190 D22 -0.20755 -0.00399 0.00000 -0.03670 -0.03666 -0.24421 D23 3.10391 0.00163 0.00000 -0.00279 -0.00276 3.10114 D24 -2.88513 -0.01003 0.00000 -0.07156 -0.07149 -2.95662 D25 0.42633 -0.00441 0.00000 -0.03765 -0.03759 0.38874 D26 0.21958 0.00389 0.00000 0.03437 0.03438 0.25396 D27 2.96353 0.00802 0.00000 0.04903 0.04899 3.01252 D28 -3.09268 -0.00170 0.00000 0.00055 0.00063 -3.09205 D29 -0.34873 0.00242 0.00000 0.01522 0.01524 -0.33350 D30 1.56973 -0.01111 0.00000 -0.06847 -0.06847 1.50126 D31 -1.40119 -0.00551 0.00000 -0.03465 -0.03472 -1.43591 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10075 -0.00041 0.00000 -0.00335 -0.00286 -2.10361 D34 2.11905 0.00044 0.00000 0.00603 0.00618 2.12523 D35 -2.11905 -0.00044 0.00000 -0.00603 -0.00618 -2.12523 D36 2.06338 -0.00084 0.00000 -0.00938 -0.00904 2.05434 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10075 0.00041 0.00000 0.00335 0.00286 2.10361 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06338 0.00084 0.00000 0.00938 0.00904 -2.05434 D41 -1.56973 0.01111 0.00000 0.06847 0.06847 -1.50126 D42 1.40119 0.00551 0.00000 0.03465 0.03472 1.43591 Item Value Threshold Converged? Maximum Force 0.013316 0.000450 NO RMS Force 0.004970 0.000300 NO Maximum Displacement 0.135542 0.001800 NO RMS Displacement 0.044672 0.001200 NO Predicted change in Energy=-1.037382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050077 -0.435247 0.125191 2 6 0 0.055541 0.276595 1.296562 3 6 0 1.233684 0.437733 1.996348 4 6 0 0.904253 -1.728269 3.214631 5 6 0 -0.285988 -1.968953 2.559587 6 6 0 -0.375924 -2.577683 1.330219 7 1 0 -0.963132 -0.432916 -0.442286 8 1 0 -0.857258 0.569321 1.789195 9 1 0 -1.170812 -1.492295 2.948766 10 1 0 0.474325 -3.103242 0.930247 11 1 0 -1.330455 -2.848059 0.916128 12 1 0 0.839067 -0.705072 -0.418621 13 1 0 1.292843 1.140280 2.808675 14 1 0 2.171840 0.192934 1.527470 15 1 0 1.805710 -2.214370 2.881475 16 1 0 0.905585 -1.405934 4.240812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374767 0.000000 3 C 2.431330 1.379741 0.000000 4 C 3.482427 2.901513 2.506851 0.000000 5 C 2.886900 2.598915 2.901513 1.379741 0.000000 6 C 2.479577 2.886900 3.482427 2.431330 1.374767 7 H 1.075037 2.136515 3.395727 4.305590 3.439356 8 H 2.104663 1.077765 2.105294 3.227028 2.713427 9 H 3.216516 2.713427 3.227028 2.105294 1.077765 10 H 2.835721 3.425327 3.775142 2.700704 2.125897 11 H 2.843697 3.439356 4.305590 3.395727 2.136515 12 H 1.076622 2.125897 2.700704 3.775142 3.425327 13 H 3.389220 2.136201 1.075615 2.923076 3.496010 14 H 2.701466 2.130503 1.076992 2.853824 3.432192 15 H 3.769129 3.432192 2.853824 1.076992 2.130503 16 H 4.335189 3.496010 2.923076 1.075615 2.136201 6 7 8 9 10 6 C 0.000000 7 H 2.843697 0.000000 8 H 3.216516 2.448509 0.000000 9 H 2.104663 3.558742 2.386039 0.000000 10 H 1.076622 3.328779 3.999828 3.062033 0.000000 11 H 1.075037 2.795197 3.558742 2.448509 1.822786 12 H 2.835721 1.822786 3.062033 3.999828 2.775554 13 H 4.335189 4.258300 2.447094 3.608279 4.712319 14 H 3.769129 3.754954 3.063593 4.004174 3.755398 15 H 2.701466 4.678402 4.004174 3.063593 2.523880 16 H 3.389220 5.135199 3.608279 2.447094 3.745221 11 12 13 14 15 11 H 0.000000 12 H 3.328779 0.000000 13 H 5.135199 3.745221 0.000000 14 H 4.678402 2.523880 1.819777 0.000000 15 H 3.754954 3.755398 3.394408 2.786125 0.000000 16 H 4.258300 4.712319 2.946895 3.394408 1.819777 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741973 0.981159 1.239788 2 6 0 -0.395466 0.211315 1.299457 3 6 0 -0.395466 -1.167658 1.253425 4 6 0 -0.395466 -1.167658 -1.253425 5 6 0 -0.395466 0.211315 -1.299457 6 6 0 0.741973 0.981159 -1.239788 7 1 0 0.698847 2.043675 1.397599 8 1 0 -1.344694 0.710528 1.193019 9 1 0 -1.344694 0.710528 -1.193019 10 1 0 1.705445 0.524065 -1.387777 11 1 0 0.698847 2.043675 -1.397599 12 1 0 1.705445 0.524065 1.387777 13 1 0 -1.291902 -1.719872 1.473448 14 1 0 0.526055 -1.707298 1.393063 15 1 0 0.526055 -1.707298 -1.393063 16 1 0 -1.291902 -1.719872 -1.473448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4388625 3.3177183 2.1999699 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2054089837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.576597269 A.U. after 12 cycles Convg = 0.3530D-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 -0.001778073 -0.008360623 0.009572174 2 6 0.011658499 0.015152338 -0.010592287 3 6 -0.008198601 -0.008811759 0.000731254 4 6 -0.005820980 0.006821053 -0.008061533 5 6 0.006461976 -0.019014706 0.008625213 6 6 0.001404576 0.012565239 -0.002197727 7 1 0.000370141 -0.003446803 0.003701003 8 1 0.001959485 0.005245704 -0.004069831 9 1 0.000180736 -0.006449540 0.002508243 10 1 -0.001136085 0.002735791 -0.000545870 11 1 0.001612809 0.004723715 -0.000894564 12 1 -0.001787838 -0.001549468 0.001864405 13 1 -0.001756760 -0.007027414 0.003017371 14 1 -0.002070654 -0.001746936 0.001707001 15 1 -0.001384396 0.002765199 -0.000830882 16 1 0.000285166 0.006398211 -0.004533968 ------------------------------------------------------------------- Cartesian Forces: Max 0.019014706 RMS 0.006266095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009784192 RMS 0.004035311 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 --- -0.09298 0.00595 0.00885 0.01743 0.01916 Eigenvalues --- 0.02188 0.03484 0.04783 0.05588 0.05693 Eigenvalues --- 0.05751 0.06115 0.06450 0.06925 0.07427 Eigenvalues --- 0.07683 0.07743 0.07805 0.07876 0.08286 Eigenvalues --- 0.08453 0.09510 0.11084 0.13169 0.15658 Eigenvalues --- 0.15697 0.17938 0.23093 0.34434 0.34437 Eigenvalues --- 0.34437 0.34440 0.34442 0.34442 0.34442 Eigenvalues --- 0.34460 0.34595 0.34800 0.38860 0.39882 Eigenvalues --- 0.40694 0.444101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09316 0.00117 -0.00078 -0.10710 -0.02063 R6 R7 R8 R9 R10 1 0.70595 -0.00035 -0.00103 -0.10710 -0.00103 R11 R12 R13 R14 R15 1 -0.00035 0.09316 -0.02063 -0.00078 0.00117 R16 A1 A2 A3 A4 1 -0.46698 -0.02575 -0.02124 -0.01006 0.05749 A5 A6 A7 A8 A9 1 -0.02193 -0.03317 -0.09872 0.01144 0.01428 A10 A11 A12 A13 A14 1 0.02714 -0.00546 0.00713 -0.09872 -0.00546 A15 A16 A17 A18 A19 1 0.02714 0.01428 0.01144 0.00713 0.05749 A20 A21 A22 A23 A24 1 -0.03317 -0.02193 -0.02124 -0.02575 -0.01006 A25 A26 A27 A28 A29 1 0.12391 0.02850 -0.00138 0.12391 -0.00138 A30 D1 D2 D3 D4 1 0.02850 0.13628 0.12681 -0.03816 -0.04764 D5 D6 D7 D8 D9 1 0.08768 0.11445 0.02539 0.09829 0.12506 D10 D11 D12 D13 D14 1 0.03600 0.00000 -0.00303 0.00986 -0.00986 D15 D16 D17 D18 D19 1 -0.01288 0.00000 0.00303 0.00000 0.01288 D20 D21 D22 D23 D24 1 -0.08768 -0.09829 -0.02539 -0.03600 -0.11445 D25 D26 D27 D28 D29 1 -0.12506 0.03816 -0.13628 0.04764 -0.12681 D30 D31 D32 D33 D34 1 0.03017 0.02070 0.00000 -0.00133 0.00275 D35 D36 D37 D38 D39 1 -0.00275 -0.00408 0.00000 0.00133 0.00000 D40 D41 D42 1 0.00408 -0.03017 -0.02070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03944 0.09316 0.00157 -0.09298 2 R2 0.00059 0.00117 0.00000 0.00595 3 R3 -0.00009 -0.00078 -0.02670 0.00885 4 R4 -0.05286 -0.10710 0.00000 0.01743 5 R5 -0.00228 -0.02063 0.00000 0.01916 6 R6 0.68208 0.70595 0.00355 0.02188 7 R7 -0.00638 -0.00035 0.00000 0.03484 8 R8 -0.00521 -0.00103 0.00000 0.04783 9 R9 -0.05286 -0.10710 0.00179 0.05588 10 R10 -0.00521 -0.00103 0.00000 0.05693 11 R11 -0.00638 -0.00035 -0.01090 0.05751 12 R12 0.03944 0.09316 0.00000 0.06115 13 R13 -0.00228 -0.02063 -0.00026 0.06450 14 R14 -0.00009 -0.00078 0.00633 0.06925 15 R15 0.00059 0.00117 0.00000 0.07427 16 R16 -0.49687 -0.46698 -0.00160 0.07683 17 A1 -0.02400 -0.02575 0.00000 0.07743 18 A2 -0.00919 -0.02124 0.00000 0.07805 19 A3 -0.01462 -0.01006 0.00161 0.07876 20 A4 -0.00248 0.05749 0.00714 0.08286 21 A5 -0.00737 -0.02193 0.00179 0.08453 22 A6 0.00707 -0.03317 0.00000 0.09510 23 A7 -0.08915 -0.09872 0.01065 0.11084 24 A8 0.01973 0.01144 0.00000 0.13169 25 A9 0.01619 0.01428 0.00000 0.15658 26 A10 -0.01568 0.02714 -0.00011 0.15697 27 A11 -0.03417 -0.00546 0.00000 0.17938 28 A12 0.02202 0.00713 0.00279 0.23093 29 A13 -0.08915 -0.09872 0.00107 0.34434 30 A14 -0.03417 -0.00546 0.00000 0.34437 31 A15 -0.01568 0.02714 0.00000 0.34437 32 A16 0.01619 0.01428 0.00021 0.34440 33 A17 0.01973 0.01144 0.00000 0.34442 34 A18 0.02202 0.00713 0.00000 0.34442 35 A19 -0.00248 0.05749 0.00029 0.34442 36 A20 0.00707 -0.03317 -0.00507 0.34460 37 A21 -0.00737 -0.02193 0.00000 0.34595 38 A22 -0.00919 -0.02124 -0.00382 0.34800 39 A23 -0.02400 -0.02575 0.00000 0.38860 40 A24 -0.01462 -0.01006 0.00073 0.39882 41 A25 0.13626 0.12391 0.00000 0.40694 42 A26 0.01906 0.02850 -0.01789 0.44410 43 A27 -0.02968 -0.00138 0.000001000.00000 44 A28 0.13626 0.12391 0.000001000.00000 45 A29 -0.02968 -0.00138 0.000001000.00000 46 A30 0.01906 0.02850 0.000001000.00000 47 D1 0.11861 0.13628 0.000001000.00000 48 D2 0.13403 0.12681 0.000001000.00000 49 D3 -0.02889 -0.03816 0.000001000.00000 50 D4 -0.01346 -0.04764 0.000001000.00000 51 D5 0.10405 0.08768 0.000001000.00000 52 D6 0.17366 0.11445 0.000001000.00000 53 D7 0.01432 0.02539 0.000001000.00000 54 D8 0.08712 0.09829 0.000001000.00000 55 D9 0.15673 0.12506 0.000001000.00000 56 D10 -0.00261 0.03600 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00276 -0.00303 0.000001000.00000 59 D13 0.00592 0.00986 0.000001000.00000 60 D14 -0.00592 -0.00986 0.000001000.00000 61 D15 -0.00868 -0.01288 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00276 0.00303 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00868 0.01288 0.000001000.00000 66 D20 -0.10405 -0.08768 0.000001000.00000 67 D21 -0.08712 -0.09829 0.000001000.00000 68 D22 -0.01432 -0.02539 0.000001000.00000 69 D23 0.00261 -0.03600 0.000001000.00000 70 D24 -0.17366 -0.11445 0.000001000.00000 71 D25 -0.15673 -0.12506 0.000001000.00000 72 D26 0.02889 0.03816 0.000001000.00000 73 D27 -0.11861 -0.13628 0.000001000.00000 74 D28 0.01346 0.04764 0.000001000.00000 75 D29 -0.13403 -0.12681 0.000001000.00000 76 D30 0.01567 0.03017 0.000001000.00000 77 D31 0.03109 0.02070 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01216 -0.00133 0.000001000.00000 80 D34 0.00567 0.00275 0.000001000.00000 81 D35 -0.00567 -0.00275 0.000001000.00000 82 D36 -0.01784 -0.00408 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01216 0.00133 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01784 0.00408 0.000001000.00000 87 D41 -0.01567 -0.03017 0.000001000.00000 88 D42 -0.03109 -0.02070 0.000001000.00000 RFO step: Lambda0=2.659242020D-05 Lambda=-2.52701109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.04417078 RMS(Int)= 0.00091401 Iteration 2 RMS(Cart)= 0.00129043 RMS(Int)= 0.00022599 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00022599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59793 -0.00597 0.00000 -0.00013 -0.00013 2.59780 R2 2.03152 -0.00228 0.00000 -0.00203 -0.00203 2.02949 R3 2.03452 -0.00203 0.00000 -0.00199 -0.00199 2.03253 R4 2.60733 -0.00978 0.00000 -0.00711 -0.00711 2.60022 R5 2.03668 -0.00210 0.00000 -0.00065 -0.00065 2.03603 R6 4.73726 -0.00685 0.00000 -0.12903 -0.12898 4.60828 R7 2.03262 -0.00241 0.00000 -0.00241 -0.00241 2.03021 R8 2.03522 -0.00215 0.00000 -0.00212 -0.00212 2.03310 R9 2.60733 -0.00978 0.00000 -0.00711 -0.00711 2.60022 R10 2.03522 -0.00215 0.00000 -0.00212 -0.00212 2.03310 R11 2.03262 -0.00241 0.00000 -0.00241 -0.00241 2.03021 R12 2.59793 -0.00597 0.00000 -0.00013 -0.00013 2.59780 R13 2.03668 -0.00210 0.00000 -0.00065 -0.00065 2.03603 R14 2.03452 -0.00203 0.00000 -0.00199 -0.00199 2.03253 R15 2.03152 -0.00228 0.00000 -0.00203 -0.00203 2.02949 R16 4.68572 -0.00536 0.00000 -0.12335 -0.12340 4.56232 A1 2.11052 -0.00052 0.00000 -0.00149 -0.00178 2.10874 A2 2.09059 0.00021 0.00000 -0.00023 0.00022 2.09081 A3 2.02121 0.00109 0.00000 0.00304 0.00286 2.02407 A4 2.16304 0.00017 0.00000 -0.00945 -0.00960 2.15344 A5 2.05446 -0.00077 0.00000 -0.00027 -0.00045 2.05402 A6 2.04839 -0.00019 0.00000 0.00371 0.00350 2.05188 A7 1.60417 0.00504 0.00000 0.03755 0.03779 1.64196 A8 2.10167 0.00009 0.00000 0.00206 0.00208 2.10375 A9 2.09031 -0.00021 0.00000 0.00054 0.00098 2.09129 A10 1.77681 -0.00169 0.00000 -0.01454 -0.01488 1.76193 A11 1.70082 -0.00729 0.00000 -0.04445 -0.04456 1.65626 A12 2.01456 0.00162 0.00000 0.00556 0.00489 2.01945 A13 1.60417 0.00504 0.00000 0.03755 0.03779 1.64196 A14 1.70082 -0.00729 0.00000 -0.04445 -0.04456 1.65626 A15 1.77681 -0.00169 0.00000 -0.01454 -0.01488 1.76193 A16 2.09031 -0.00021 0.00000 0.00054 0.00098 2.09129 A17 2.10167 0.00009 0.00000 0.00206 0.00208 2.10375 A18 2.01456 0.00162 0.00000 0.00556 0.00489 2.01945 A19 2.16304 0.00017 0.00000 -0.00945 -0.00960 2.15344 A20 2.04839 -0.00019 0.00000 0.00371 0.00350 2.05188 A21 2.05446 -0.00077 0.00000 -0.00027 -0.00045 2.05402 A22 2.09059 0.00021 0.00000 -0.00023 0.00022 2.09081 A23 2.11052 -0.00052 0.00000 -0.00149 -0.00178 2.10874 A24 2.02121 0.00109 0.00000 0.00304 0.00286 2.02407 A25 1.61421 0.00474 0.00000 0.03651 0.03668 1.65089 A26 1.71812 0.00019 0.00000 0.00258 0.00244 1.72056 A27 1.70869 -0.00731 0.00000 -0.04439 -0.04448 1.66421 A28 1.61421 0.00474 0.00000 0.03651 0.03668 1.65089 A29 1.70869 -0.00731 0.00000 -0.04439 -0.04448 1.66421 A30 1.71812 0.00019 0.00000 0.00258 0.00244 1.72056 D1 -3.01252 -0.00624 0.00000 -0.04384 -0.04377 -3.05628 D2 0.33350 -0.00160 0.00000 -0.00922 -0.00925 0.32425 D3 -0.25396 -0.00366 0.00000 -0.03919 -0.03920 -0.29316 D4 3.09205 0.00098 0.00000 -0.00458 -0.00468 3.08737 D5 -1.49593 0.00916 0.00000 0.06875 0.06865 -1.42727 D6 2.95662 0.00803 0.00000 0.06230 0.06220 3.01881 D7 0.24421 0.00363 0.00000 0.03927 0.03926 0.28348 D8 1.44190 0.00447 0.00000 0.03382 0.03375 1.47565 D9 -0.38874 0.00334 0.00000 0.02738 0.02729 -0.36145 D10 -3.10114 -0.00106 0.00000 0.00435 0.00436 -3.09679 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10056 -0.00019 0.00000 0.00185 0.00137 2.10193 D13 -2.12290 -0.00115 0.00000 -0.00968 -0.00957 -2.13247 D14 2.12290 0.00115 0.00000 0.00968 0.00957 2.13247 D15 -2.05972 0.00096 0.00000 0.01153 0.01094 -2.04879 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10056 0.00019 0.00000 -0.00185 -0.00137 -2.10193 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05972 -0.00096 0.00000 -0.01153 -0.01094 2.04879 D20 1.49593 -0.00916 0.00000 -0.06875 -0.06865 1.42727 D21 -1.44190 -0.00447 0.00000 -0.03382 -0.03375 -1.47565 D22 -0.24421 -0.00363 0.00000 -0.03927 -0.03926 -0.28348 D23 3.10114 0.00106 0.00000 -0.00435 -0.00436 3.09679 D24 -2.95662 -0.00803 0.00000 -0.06230 -0.06220 -3.01881 D25 0.38874 -0.00334 0.00000 -0.02738 -0.02729 0.36145 D26 0.25396 0.00366 0.00000 0.03919 0.03920 0.29316 D27 3.01252 0.00624 0.00000 0.04384 0.04377 3.05628 D28 -3.09205 -0.00098 0.00000 0.00458 0.00468 -3.08737 D29 -0.33350 0.00160 0.00000 0.00922 0.00925 -0.32425 D30 1.50126 -0.00932 0.00000 -0.06926 -0.06922 1.43204 D31 -1.43591 -0.00468 0.00000 -0.03465 -0.03471 -1.47061 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10361 -0.00013 0.00000 -0.00072 -0.00027 -2.10388 D34 2.12523 0.00045 0.00000 0.00620 0.00647 2.13170 D35 -2.12523 -0.00045 0.00000 -0.00620 -0.00647 -2.13170 D36 2.05434 -0.00058 0.00000 -0.00691 -0.00673 2.04761 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10361 0.00013 0.00000 0.00072 0.00027 2.10388 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05434 0.00058 0.00000 0.00691 0.00673 -2.04761 D41 -1.50126 0.00932 0.00000 0.06926 0.06922 -1.43204 D42 1.43591 0.00468 0.00000 0.03465 0.03471 1.47061 Item Value Threshold Converged? Maximum Force 0.009784 0.000450 NO RMS Force 0.004035 0.000300 NO Maximum Displacement 0.137695 0.001800 NO RMS Displacement 0.044221 0.001200 NO Predicted change in Energy=-8.766153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054370 -0.461151 0.145157 2 6 0 0.056878 0.292754 1.289292 3 6 0 1.223411 0.407456 2.009963 4 6 0 0.902949 -1.699572 3.195076 5 6 0 -0.289295 -1.983330 2.569492 6 6 0 -0.371636 -2.547166 1.318451 7 1 0 -0.962374 -0.460168 -0.428357 8 1 0 -0.853221 0.630394 1.756788 9 1 0 -1.184924 -1.550542 2.983471 10 1 0 0.488706 -3.033108 0.893570 11 1 0 -1.321755 -2.823095 0.900688 12 1 0 0.832340 -0.773723 -0.377238 13 1 0 1.291697 1.095687 2.832085 14 1 0 2.158899 0.120069 1.563011 15 1 0 1.814302 -2.145653 2.837383 16 1 0 0.917595 -1.364025 4.215568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374698 0.000000 3 C 2.421715 1.375980 0.000000 4 C 3.428141 2.883957 2.438596 0.000000 5 C 2.872216 2.634257 2.883957 1.375980 0.000000 6 C 2.414278 2.872216 3.428141 2.421715 1.374698 7 H 1.073960 2.134499 3.387599 4.259673 3.429309 8 H 2.104041 1.077420 2.103853 3.252929 2.794648 9 H 3.243602 2.794648 3.252929 2.103853 1.077420 10 H 2.733134 3.377045 3.691017 2.691997 2.125097 11 H 2.784937 3.429309 4.259673 3.387599 2.134499 12 H 1.075571 2.125097 2.691997 3.691017 3.377045 13 H 3.384556 2.133000 1.074342 2.845410 3.471144 14 H 2.691967 2.126790 1.075870 2.748115 3.380969 15 H 3.684774 3.380969 2.748115 1.075870 2.126790 16 H 4.281138 3.471144 2.845410 1.074342 2.133000 6 7 8 9 10 6 C 0.000000 7 H 2.784937 0.000000 8 H 3.243602 2.444606 0.000000 9 H 2.104041 3.588735 2.524136 0.000000 10 H 1.075571 3.236224 3.995894 3.060511 0.000000 11 H 1.073960 2.734765 3.588735 2.444606 1.822615 12 H 2.733134 1.822615 3.060511 3.995894 2.614930 13 H 4.281138 4.258169 2.444061 3.627547 4.631370 14 H 3.684774 3.747608 3.061185 3.998725 3.630458 15 H 2.691967 4.606066 3.998725 3.061185 2.514595 16 H 3.384556 5.090902 3.627547 2.444061 3.742386 11 12 13 14 15 11 H 0.000000 12 H 3.236224 0.000000 13 H 5.090902 3.742386 0.000000 14 H 4.606066 2.514595 1.820554 0.000000 15 H 3.747608 3.630458 3.283204 2.622263 0.000000 16 H 4.258169 4.631370 2.846781 3.283204 1.820554 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195458 1.210191 1.207139 2 6 0 -0.448423 0.000599 1.317129 3 6 0 0.195458 -1.211493 1.219298 4 6 0 0.195458 -1.211493 -1.219298 5 6 0 -0.448423 0.000599 -1.317129 6 6 0 0.195458 1.210191 -1.207139 7 1 0 -0.332871 2.131376 1.367382 8 1 0 -1.524435 -0.000568 1.262068 9 1 0 -1.524435 -0.000568 -1.262068 10 1 0 1.265307 1.257211 -1.307465 11 1 0 -0.332871 2.131376 -1.367382 12 1 0 1.265307 1.257211 1.307465 13 1 0 -0.329382 -2.126424 1.423391 14 1 0 1.266419 -1.257382 1.311132 15 1 0 1.266419 -1.257382 -1.311132 16 1 0 -0.329382 -2.126424 -1.423391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4621872 3.4031651 2.2433304 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4746605383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.585261859 A.U. after 14 cycles Convg = 0.1546D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003003245 -0.010376006 0.008939356 2 6 0.009413822 0.011921424 -0.009235187 3 6 -0.006124327 -0.008681639 0.003317131 4 6 -0.003517609 0.008457486 -0.006322893 5 6 0.005201870 -0.015772080 0.006341224 6 6 0.000598563 0.013305813 -0.004380654 7 1 0.000150720 -0.002350412 0.002352735 8 1 0.001797975 0.004620816 -0.003451704 9 1 0.000245661 -0.005585619 0.002288979 10 1 -0.001018486 0.001282672 -0.000154582 11 1 0.000979776 0.003100620 -0.000713237 12 1 -0.001294335 -0.000531025 0.000865545 13 1 -0.001263268 -0.004961893 0.002345261 14 1 -0.001349836 -0.000637883 0.001051990 15 1 -0.001023990 0.001504546 -0.000153034 16 1 0.000206709 0.004703180 -0.003090929 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772080 RMS 0.005484234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007646312 RMS 0.003121429 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 --- -0.09317 0.00591 0.01003 0.01691 0.01926 Eigenvalues --- 0.02211 0.03582 0.04943 0.05504 0.05694 Eigenvalues --- 0.05981 0.06192 0.06493 0.06821 0.07313 Eigenvalues --- 0.07706 0.07744 0.07866 0.07891 0.08297 Eigenvalues --- 0.08638 0.09252 0.11209 0.13634 0.15539 Eigenvalues --- 0.15579 0.18145 0.23120 0.34434 0.34437 Eigenvalues --- 0.34437 0.34441 0.34442 0.34442 0.34442 Eigenvalues --- 0.34463 0.34595 0.34804 0.38807 0.39902 Eigenvalues --- 0.40648 0.445311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09302 0.00112 -0.00079 -0.10731 -0.02042 R6 R7 R8 R9 R10 1 0.69580 -0.00043 -0.00102 -0.10731 -0.00102 R11 R12 R13 R14 R15 1 -0.00043 0.09302 -0.02042 -0.00079 0.00112 R16 A1 A2 A3 A4 1 -0.47855 -0.02674 -0.01991 -0.00922 0.06016 A5 A6 A7 A8 A9 1 -0.02343 -0.03438 -0.09781 0.01086 0.01336 A10 A11 A12 A13 A14 1 0.02698 -0.00794 0.00774 -0.09781 -0.00794 A15 A16 A17 A18 A19 1 0.02698 0.01336 0.01086 0.00774 0.06016 A20 A21 A22 A23 A24 1 -0.03438 -0.02343 -0.01991 -0.02674 -0.00922 A25 A26 A27 A28 A29 1 0.12296 0.02999 -0.00352 0.12296 -0.00352 A30 D1 D2 D3 D4 1 0.02999 0.13194 0.12566 -0.04054 -0.04682 D5 D6 D7 D8 D9 1 0.09262 0.11982 0.02782 0.10027 0.12747 D10 D11 D12 D13 D14 1 0.03546 0.00000 -0.00135 0.00991 -0.00991 D15 D16 D17 D18 D19 1 -0.01126 0.00000 0.00135 0.00000 0.01126 D20 D21 D22 D23 D24 1 -0.09262 -0.10027 -0.02782 -0.03546 -0.11982 D25 D26 D27 D28 D29 1 -0.12747 0.04054 -0.13194 0.04682 -0.12566 D30 D31 D32 D33 D34 1 0.02475 0.01847 0.00000 0.00154 0.00628 D35 D36 D37 D38 D39 1 -0.00628 -0.00475 0.00000 -0.00154 0.00000 D40 D41 D42 1 0.00475 -0.02475 -0.01847 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03944 0.09302 0.00227 -0.09317 2 R2 0.00052 0.00112 0.00000 0.00591 3 R3 -0.00016 -0.00079 -0.02286 0.01003 4 R4 -0.05296 -0.10731 0.00000 0.01691 5 R5 -0.00225 -0.02042 0.00000 0.01926 6 R6 0.67169 0.69580 0.00320 0.02211 7 R7 -0.00646 -0.00043 0.00000 0.03582 8 R8 -0.00528 -0.00102 0.00000 0.04943 9 R9 -0.05296 -0.10731 0.00033 0.05504 10 R10 -0.00528 -0.00102 0.00000 0.05694 11 R11 -0.00646 -0.00043 0.00855 0.05981 12 R12 0.03944 0.09302 0.00000 0.06192 13 R13 -0.00225 -0.02042 0.00004 0.06493 14 R14 -0.00016 -0.00079 0.00491 0.06821 15 R15 0.00052 0.00112 0.00000 0.07313 16 R16 -0.50572 -0.47855 -0.00269 0.07706 17 A1 -0.02614 -0.02674 0.00000 0.07744 18 A2 -0.00688 -0.01991 -0.00113 0.07866 19 A3 -0.01424 -0.00922 0.00000 0.07891 20 A4 -0.00328 0.06016 0.00524 0.08297 21 A5 -0.00742 -0.02343 -0.00130 0.08638 22 A6 0.00697 -0.03438 0.00000 0.09252 23 A7 -0.08621 -0.09781 0.00722 0.11209 24 A8 0.01981 0.01086 0.00000 0.13634 25 A9 0.01475 0.01336 0.00000 0.15539 26 A10 -0.01631 0.02698 0.00002 0.15579 27 A11 -0.03713 -0.00794 0.00000 0.18145 28 A12 0.02071 0.00774 0.00218 0.23120 29 A13 -0.08621 -0.09781 0.00070 0.34434 30 A14 -0.03713 -0.00794 0.00000 0.34437 31 A15 -0.01631 0.02698 0.00000 0.34437 32 A16 0.01475 0.01336 -0.00027 0.34441 33 A17 0.01981 0.01086 0.00000 0.34442 34 A18 0.02071 0.00774 0.00000 0.34442 35 A19 -0.00328 0.06016 0.00017 0.34442 36 A20 0.00697 -0.03438 -0.00319 0.34463 37 A21 -0.00742 -0.02343 0.00000 0.34595 38 A22 -0.00688 -0.01991 -0.00280 0.34804 39 A23 -0.02614 -0.02674 0.00000 0.38807 40 A24 -0.01424 -0.00922 0.00057 0.39902 41 A25 0.13832 0.12296 0.00000 0.40648 42 A26 0.01933 0.02999 -0.01043 0.44531 43 A27 -0.03250 -0.00352 0.000001000.00000 44 A28 0.13832 0.12296 0.000001000.00000 45 A29 -0.03250 -0.00352 0.000001000.00000 46 A30 0.01933 0.02999 0.000001000.00000 47 D1 0.11568 0.13194 0.000001000.00000 48 D2 0.13316 0.12566 0.000001000.00000 49 D3 -0.03154 -0.04054 0.000001000.00000 50 D4 -0.01405 -0.04682 0.000001000.00000 51 D5 0.10842 0.09262 0.000001000.00000 52 D6 0.17748 0.11982 0.000001000.00000 53 D7 0.01673 0.02782 0.000001000.00000 54 D8 0.08912 0.10027 0.000001000.00000 55 D9 0.15818 0.12747 0.000001000.00000 56 D10 -0.00257 0.03546 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00218 -0.00135 0.000001000.00000 59 D13 0.00635 0.00991 0.000001000.00000 60 D14 -0.00635 -0.00991 0.000001000.00000 61 D15 -0.00854 -0.01126 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00218 0.00135 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00854 0.01126 0.000001000.00000 66 D20 -0.10842 -0.09262 0.000001000.00000 67 D21 -0.08912 -0.10027 0.000001000.00000 68 D22 -0.01673 -0.02782 0.000001000.00000 69 D23 0.00257 -0.03546 0.000001000.00000 70 D24 -0.17748 -0.11982 0.000001000.00000 71 D25 -0.15818 -0.12747 0.000001000.00000 72 D26 0.03154 0.04054 0.000001000.00000 73 D27 -0.11568 -0.13194 0.000001000.00000 74 D28 0.01405 0.04682 0.000001000.00000 75 D29 -0.13316 -0.12566 0.000001000.00000 76 D30 0.01131 0.02475 0.000001000.00000 77 D31 0.02879 0.01847 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00979 0.00154 0.000001000.00000 80 D34 0.00840 0.00628 0.000001000.00000 81 D35 -0.00840 -0.00628 0.000001000.00000 82 D36 -0.01819 -0.00475 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00979 -0.00154 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01819 0.00475 0.000001000.00000 87 D41 -0.01131 -0.02475 0.000001000.00000 88 D42 -0.02879 -0.01847 0.000001000.00000 RFO step: Lambda0=5.531651643D-05 Lambda=-1.99373767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.04253483 RMS(Int)= 0.00086676 Iteration 2 RMS(Cart)= 0.00126123 RMS(Int)= 0.00018108 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00018108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59780 -0.00301 0.00000 0.00228 0.00228 2.60008 R2 2.02949 -0.00139 0.00000 -0.00101 -0.00101 2.02848 R3 2.03253 -0.00133 0.00000 -0.00138 -0.00138 2.03115 R4 2.60022 -0.00554 0.00000 -0.00082 -0.00082 2.59941 R5 2.03603 -0.00157 0.00000 -0.00059 -0.00059 2.03544 R6 4.60828 -0.00646 0.00000 -0.14066 -0.14063 4.46765 R7 2.03021 -0.00146 0.00000 -0.00126 -0.00126 2.02895 R8 2.03310 -0.00144 0.00000 -0.00158 -0.00158 2.03152 R9 2.60022 -0.00554 0.00000 -0.00082 -0.00082 2.59941 R10 2.03310 -0.00144 0.00000 -0.00158 -0.00158 2.03152 R11 2.03021 -0.00146 0.00000 -0.00126 -0.00126 2.02895 R12 2.59780 -0.00301 0.00000 0.00228 0.00228 2.60008 R13 2.03603 -0.00157 0.00000 -0.00059 -0.00059 2.03544 R14 2.03253 -0.00133 0.00000 -0.00138 -0.00138 2.03115 R15 2.02949 -0.00139 0.00000 -0.00101 -0.00101 2.02848 R16 4.56232 -0.00626 0.00000 -0.12363 -0.12366 4.43866 A1 2.10874 -0.00039 0.00000 -0.00067 -0.00103 2.10771 A2 2.09081 0.00012 0.00000 -0.00137 -0.00098 2.08982 A3 2.02407 0.00060 0.00000 0.00022 0.00016 2.02423 A4 2.15344 0.00022 0.00000 -0.00882 -0.00895 2.14448 A5 2.05402 -0.00061 0.00000 -0.00020 -0.00036 2.05366 A6 2.05188 -0.00035 0.00000 0.00240 0.00221 2.05410 A7 1.64196 0.00407 0.00000 0.03883 0.03891 1.68087 A8 2.10375 0.00010 0.00000 0.00183 0.00174 2.10549 A9 2.09129 -0.00012 0.00000 -0.00114 -0.00069 2.09060 A10 1.76193 -0.00099 0.00000 -0.00785 -0.00811 1.75381 A11 1.65626 -0.00562 0.00000 -0.03978 -0.03981 1.61645 A12 2.01945 0.00093 0.00000 0.00197 0.00158 2.02103 A13 1.64196 0.00407 0.00000 0.03883 0.03891 1.68087 A14 1.65626 -0.00562 0.00000 -0.03978 -0.03981 1.61645 A15 1.76193 -0.00099 0.00000 -0.00785 -0.00811 1.75381 A16 2.09129 -0.00012 0.00000 -0.00114 -0.00069 2.09060 A17 2.10375 0.00010 0.00000 0.00183 0.00174 2.10549 A18 2.01945 0.00093 0.00000 0.00197 0.00158 2.02103 A19 2.15344 0.00022 0.00000 -0.00882 -0.00895 2.14448 A20 2.05188 -0.00035 0.00000 0.00240 0.00221 2.05410 A21 2.05402 -0.00061 0.00000 -0.00020 -0.00036 2.05366 A22 2.09081 0.00012 0.00000 -0.00137 -0.00098 2.08982 A23 2.10874 -0.00039 0.00000 -0.00067 -0.00103 2.10771 A24 2.02407 0.00060 0.00000 0.00022 0.00016 2.02423 A25 1.65089 0.00397 0.00000 0.03551 0.03555 1.68645 A26 1.72056 0.00046 0.00000 0.00639 0.00625 1.72681 A27 1.66421 -0.00557 0.00000 -0.03869 -0.03871 1.62550 A28 1.65089 0.00397 0.00000 0.03551 0.03555 1.68645 A29 1.66421 -0.00557 0.00000 -0.03869 -0.03871 1.62550 A30 1.72056 0.00046 0.00000 0.00639 0.00625 1.72681 D1 -3.05628 -0.00468 0.00000 -0.03968 -0.03963 -3.09592 D2 0.32425 -0.00097 0.00000 -0.00744 -0.00745 0.31680 D3 -0.29316 -0.00353 0.00000 -0.04520 -0.04520 -0.33836 D4 3.08737 0.00018 0.00000 -0.01296 -0.01302 3.07435 D5 -1.42727 0.00759 0.00000 0.06772 0.06768 -1.35959 D6 3.01881 0.00618 0.00000 0.05209 0.05200 3.07082 D7 0.28348 0.00343 0.00000 0.04415 0.04415 0.32762 D8 1.47565 0.00385 0.00000 0.03518 0.03517 1.51082 D9 -0.36145 0.00244 0.00000 0.01956 0.01949 -0.34196 D10 -3.09679 -0.00031 0.00000 0.01162 0.01163 -3.08515 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10193 -0.00030 0.00000 -0.00096 -0.00139 2.10053 D13 -2.13247 -0.00101 0.00000 -0.01090 -0.01095 -2.14342 D14 2.13247 0.00101 0.00000 0.01090 0.01095 2.14342 D15 -2.04879 0.00071 0.00000 0.00994 0.00956 -2.03923 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10193 0.00030 0.00000 0.00096 0.00139 -2.10053 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04879 -0.00071 0.00000 -0.00994 -0.00956 2.03923 D20 1.42727 -0.00759 0.00000 -0.06772 -0.06768 1.35959 D21 -1.47565 -0.00385 0.00000 -0.03518 -0.03517 -1.51082 D22 -0.28348 -0.00343 0.00000 -0.04415 -0.04415 -0.32762 D23 3.09679 0.00031 0.00000 -0.01162 -0.01163 3.08515 D24 -3.01881 -0.00618 0.00000 -0.05209 -0.05200 -3.07082 D25 0.36145 -0.00244 0.00000 -0.01956 -0.01949 0.34196 D26 0.29316 0.00353 0.00000 0.04520 0.04520 0.33836 D27 3.05628 0.00468 0.00000 0.03968 0.03963 3.09592 D28 -3.08737 -0.00018 0.00000 0.01296 0.01302 -3.07435 D29 -0.32425 0.00097 0.00000 0.00744 0.00745 -0.31680 D30 1.43204 -0.00765 0.00000 -0.06948 -0.06947 1.36256 D31 -1.47061 -0.00393 0.00000 -0.03724 -0.03730 -1.50791 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10388 0.00009 0.00000 0.00159 0.00198 -2.10190 D34 2.13170 0.00060 0.00000 0.00864 0.00898 2.14068 D35 -2.13170 -0.00060 0.00000 -0.00864 -0.00898 -2.14068 D36 2.04761 -0.00051 0.00000 -0.00705 -0.00699 2.04061 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10388 -0.00009 0.00000 -0.00159 -0.00198 2.10190 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04761 0.00051 0.00000 0.00705 0.00699 -2.04061 D41 -1.43204 0.00765 0.00000 0.06948 0.06947 -1.36256 D42 1.47061 0.00393 0.00000 0.03724 0.03730 1.50791 Item Value Threshold Converged? Maximum Force 0.007646 0.000450 NO RMS Force 0.003121 0.000300 NO Maximum Displacement 0.131122 0.001800 NO RMS Displacement 0.042550 0.001200 NO Predicted change in Energy=-7.067577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060256 -0.487528 0.163995 2 6 0 0.060183 0.306343 1.281299 3 6 0 1.213902 0.375499 2.027142 4 6 0 0.903220 -1.667228 3.176088 5 6 0 -0.290212 -1.997494 2.577109 6 6 0 -0.368922 -2.517002 1.305487 7 1 0 -0.962696 -0.484158 -0.417242 8 1 0 -0.844627 0.689829 1.722226 9 1 0 -1.194538 -1.610827 3.016246 10 1 0 0.498640 -2.968012 0.859160 11 1 0 -1.315199 -2.801858 0.886365 12 1 0 0.822753 -0.836976 -0.339456 13 1 0 1.290555 1.055393 2.854577 14 1 0 2.145730 0.050682 1.600658 15 1 0 1.822153 -2.076831 2.797293 16 1 0 0.928516 -1.325007 4.193450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375902 0.000000 3 C 2.416529 1.375548 0.000000 4 C 3.375305 2.862852 2.364177 0.000000 5 C 2.855870 2.666377 2.862852 1.375548 0.000000 6 C 2.348839 2.855870 3.375305 2.416529 1.375902 7 H 1.073427 2.134530 3.384022 4.218213 3.421777 8 H 2.104636 1.077106 2.104595 3.274813 2.874005 9 H 3.268598 2.874005 3.274813 2.104595 1.077106 10 H 2.635985 3.330443 3.613149 2.687728 2.124980 11 H 2.729985 3.421777 4.218213 3.384022 2.134530 12 H 1.074840 2.124980 2.687728 3.613149 3.330443 13 H 3.382977 2.133095 1.073676 2.768765 3.449048 14 H 2.687014 2.125290 1.075034 2.641405 3.329008 15 H 3.606051 3.329008 2.641405 1.075034 2.125290 16 H 4.232677 3.449048 2.768765 1.073676 2.133095 6 7 8 9 10 6 C 0.000000 7 H 2.729985 0.000000 8 H 3.268598 2.443258 0.000000 9 H 2.104636 3.621046 2.662695 0.000000 10 H 1.074840 3.151862 3.991121 3.059709 0.000000 11 H 1.073427 2.682420 3.621046 2.443258 1.821636 12 H 2.635985 1.821636 3.059709 3.991121 2.466383 13 H 4.232677 4.260535 2.444353 3.648363 4.560329 14 H 3.606051 3.744367 3.060314 3.990224 3.517846 15 H 2.687014 4.541500 3.990224 3.060314 2.510428 16 H 3.382977 5.053929 3.648363 2.444353 3.741891 11 12 13 14 15 11 H 0.000000 12 H 3.151862 0.000000 13 H 5.053929 3.741891 0.000000 14 H 4.541500 2.510428 1.820187 0.000000 15 H 3.744367 3.517846 3.177531 2.462306 0.000000 16 H 4.260535 4.560329 2.754988 3.177531 1.820187 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193283 1.207992 1.174419 2 6 0 -0.446022 0.000023 1.333188 3 6 0 0.193283 -1.208525 1.182088 4 6 0 0.193283 -1.208525 -1.182088 5 6 0 -0.446022 0.000023 -1.333188 6 6 0 0.193283 1.207992 -1.174419 7 1 0 -0.328212 2.131284 1.341210 8 1 0 -1.523127 0.000184 1.331348 9 1 0 -1.523127 0.000184 -1.331348 10 1 0 1.265461 1.255558 -1.233192 11 1 0 -0.328212 2.131284 -1.341210 12 1 0 1.265461 1.255558 1.233192 13 1 0 -0.323582 -2.129094 1.377494 14 1 0 1.266196 -1.254869 1.231153 15 1 0 1.266196 -1.254869 -1.231153 16 1 0 -0.323582 -2.129094 -1.377494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4785481 3.4958670 2.2851443 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6802324155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.592166464 A.U. after 12 cycles Convg = 0.6110D-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 -0.003323482 -0.009867136 0.008866811 2 6 0.008085265 0.008905067 -0.008505354 3 6 -0.005356725 -0.008637028 0.004419880 4 6 -0.002645797 0.009187270 -0.005605525 5 6 0.004697401 -0.013370077 0.004023461 6 6 0.000164561 0.013066685 -0.004032481 7 1 0.000078307 -0.001437544 0.001472403 8 1 0.001691416 0.003951617 -0.002885934 9 1 0.000367015 -0.004756297 0.002011895 10 1 -0.000942199 -0.000026453 0.000285566 11 1 0.000590119 0.001927615 -0.000420355 12 1 -0.000867175 0.000466828 0.000008116 13 1 -0.000960293 -0.003238526 0.001553564 14 1 -0.000755323 0.000599080 0.000277541 15 1 -0.000829830 0.000109198 0.000553079 16 1 0.000006741 0.003119702 -0.002022668 ------------------------------------------------------------------- Cartesian Forces: Max 0.013370077 RMS 0.004889243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006031084 RMS 0.002405155 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 --- -0.09337 0.00590 0.01273 0.01630 0.01937 Eigenvalues --- 0.02227 0.03680 0.05071 0.05390 0.05729 Eigenvalues --- 0.06235 0.06358 0.06513 0.06641 0.07135 Eigenvalues --- 0.07755 0.07798 0.07912 0.07997 0.08302 Eigenvalues --- 0.08857 0.09016 0.11379 0.14137 0.15415 Eigenvalues --- 0.15453 0.18377 0.23122 0.34434 0.34437 Eigenvalues --- 0.34437 0.34441 0.34442 0.34442 0.34442 Eigenvalues --- 0.34464 0.34595 0.34808 0.38748 0.39916 Eigenvalues --- 0.40613 0.445511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09348 0.00114 -0.00077 -0.10684 -0.02024 R6 R7 R8 R9 R10 1 0.68722 -0.00041 -0.00101 -0.10684 -0.00101 R11 R12 R13 R14 R15 1 -0.00041 0.09348 -0.02024 -0.00077 0.00114 R16 A1 A2 A3 A4 1 -0.48846 -0.02797 -0.01921 -0.00899 0.06274 A5 A6 A7 A8 A9 1 -0.02484 -0.03561 -0.09760 0.01091 0.01279 A10 A11 A12 A13 A14 1 0.02764 -0.01025 0.00834 -0.09760 -0.01025 A15 A16 A17 A18 A19 1 0.02764 0.01279 0.01091 0.00834 0.06274 A20 A21 A22 A23 A24 1 -0.03561 -0.02484 -0.01921 -0.02797 -0.00899 A25 A26 A27 A28 A29 1 0.12125 0.03172 -0.00517 0.12125 -0.00517 A30 D1 D2 D3 D4 1 0.03172 0.12824 0.12460 -0.04220 -0.04584 D5 D6 D7 D8 D9 1 0.09652 0.12361 0.02935 0.10174 0.12883 D10 D11 D12 D13 D14 1 0.03456 0.00000 -0.00012 0.01009 -0.01009 D15 D16 D17 D18 D19 1 -0.01021 0.00000 0.00012 0.00000 0.01021 D20 D21 D22 D23 D24 1 -0.09652 -0.10174 -0.02935 -0.03456 -0.12361 D25 D26 D27 D28 D29 1 -0.12883 0.04220 -0.12824 0.04584 -0.12460 D30 D31 D32 D33 D34 1 0.01977 0.01613 0.00000 0.00440 0.01016 D35 D36 D37 D38 D39 1 -0.01016 -0.00576 0.00000 -0.00440 0.00000 D40 D41 D42 1 0.00576 -0.01977 -0.01613 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03957 0.09348 0.00233 -0.09337 2 R2 0.00051 0.00114 0.00000 0.00590 3 R3 -0.00021 -0.00077 -0.01830 0.01273 4 R4 -0.05265 -0.10684 0.00000 0.01630 5 R5 -0.00224 -0.02024 0.00000 0.01937 6 R6 0.66103 0.68722 0.00255 0.02227 7 R7 -0.00649 -0.00041 0.00000 0.03680 8 R8 -0.00534 -0.00101 0.00000 0.05071 9 R9 -0.05265 -0.10684 0.00022 0.05390 10 R10 -0.00534 -0.00101 0.00000 0.05729 11 R11 -0.00649 -0.00041 0.00000 0.06235 12 R12 0.03957 0.09348 -0.00563 0.06358 13 R13 -0.00224 -0.02024 -0.00335 0.06513 14 R14 -0.00021 -0.00077 0.00315 0.06641 15 R15 0.00051 0.00114 0.00000 0.07135 16 R16 -0.51481 -0.48846 0.00296 0.07755 17 A1 -0.02876 -0.02797 0.00000 0.07798 18 A2 -0.00519 -0.01921 -0.00073 0.07912 19 A3 -0.01424 -0.00899 0.00000 0.07997 20 A4 -0.00404 0.06274 0.00350 0.08302 21 A5 -0.00741 -0.02484 -0.00089 0.08857 22 A6 0.00668 -0.03561 0.00000 0.09016 23 A7 -0.08335 -0.09760 0.00479 0.11379 24 A8 0.02069 0.01091 0.00000 0.14137 25 A9 0.01392 0.01279 0.00000 0.15415 26 A10 -0.01661 0.02764 0.00014 0.15453 27 A11 -0.03974 -0.01025 0.00000 0.18377 28 A12 0.01967 0.00834 0.00148 0.23122 29 A13 -0.08335 -0.09760 0.00046 0.34434 30 A14 -0.03974 -0.01025 0.00000 0.34437 31 A15 -0.01661 0.02764 0.00000 0.34437 32 A16 0.01392 0.01279 -0.00021 0.34441 33 A17 0.02069 0.01091 0.00000 0.34442 34 A18 0.01967 0.00834 0.00000 0.34442 35 A19 -0.00404 0.06274 0.00011 0.34442 36 A20 0.00668 -0.03561 -0.00199 0.34464 37 A21 -0.00741 -0.02484 0.00000 0.34595 38 A22 -0.00519 -0.01921 -0.00200 0.34808 39 A23 -0.02876 -0.02797 0.00000 0.38748 40 A24 -0.01424 -0.00899 -0.00004 0.39916 41 A25 0.14025 0.12125 0.00000 0.40613 42 A26 0.01987 0.03172 -0.00732 0.44551 43 A27 -0.03488 -0.00517 0.000001000.00000 44 A28 0.14025 0.12125 0.000001000.00000 45 A29 -0.03488 -0.00517 0.000001000.00000 46 A30 0.01987 0.03172 0.000001000.00000 47 D1 0.11279 0.12824 0.000001000.00000 48 D2 0.13228 0.12460 0.000001000.00000 49 D3 -0.03477 -0.04220 0.000001000.00000 50 D4 -0.01528 -0.04584 0.000001000.00000 51 D5 0.11260 0.09652 0.000001000.00000 52 D6 0.18061 0.12361 0.000001000.00000 53 D7 0.01965 0.02935 0.000001000.00000 54 D8 0.09105 0.10174 0.000001000.00000 55 D9 0.15906 0.12883 0.000001000.00000 56 D10 -0.00190 0.03456 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00185 -0.00012 0.000001000.00000 59 D13 0.00679 0.01009 0.000001000.00000 60 D14 -0.00679 -0.01009 0.000001000.00000 61 D15 -0.00864 -0.01021 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00185 0.00012 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00864 0.01021 0.000001000.00000 66 D20 -0.11260 -0.09652 0.000001000.00000 67 D21 -0.09105 -0.10174 0.000001000.00000 68 D22 -0.01965 -0.02935 0.000001000.00000 69 D23 0.00190 -0.03456 0.000001000.00000 70 D24 -0.18061 -0.12361 0.000001000.00000 71 D25 -0.15906 -0.12883 0.000001000.00000 72 D26 0.03477 0.04220 0.000001000.00000 73 D27 -0.11279 -0.12824 0.000001000.00000 74 D28 0.01528 0.04584 0.000001000.00000 75 D29 -0.13228 -0.12460 0.000001000.00000 76 D30 0.00645 0.01977 0.000001000.00000 77 D31 0.02594 0.01613 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00739 0.00440 0.000001000.00000 80 D34 0.01148 0.01016 0.000001000.00000 81 D35 -0.01148 -0.01016 0.000001000.00000 82 D36 -0.01887 -0.00576 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00739 -0.00440 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01887 0.00576 0.000001000.00000 87 D41 -0.00645 -0.01977 0.000001000.00000 88 D42 -0.02594 -0.01613 0.000001000.00000 RFO step: Lambda0=5.797669966D-05 Lambda=-1.39661374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.03892338 RMS(Int)= 0.00082912 Iteration 2 RMS(Cart)= 0.00123211 RMS(Int)= 0.00015401 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00015401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60008 -0.00242 0.00000 -0.00001 -0.00001 2.60007 R2 2.02848 -0.00087 0.00000 -0.00055 -0.00055 2.02793 R3 2.03115 -0.00087 0.00000 -0.00101 -0.00101 2.03014 R4 2.59941 -0.00369 0.00000 0.00148 0.00148 2.60089 R5 2.03544 -0.00120 0.00000 -0.00047 -0.00047 2.03496 R6 4.46765 -0.00526 0.00000 -0.14376 -0.14376 4.32389 R7 2.02895 -0.00092 0.00000 -0.00079 -0.00079 2.02817 R8 2.03152 -0.00095 0.00000 -0.00122 -0.00122 2.03030 R9 2.59941 -0.00369 0.00000 0.00148 0.00148 2.60089 R10 2.03152 -0.00095 0.00000 -0.00122 -0.00122 2.03030 R11 2.02895 -0.00092 0.00000 -0.00079 -0.00079 2.02817 R12 2.60008 -0.00242 0.00000 -0.00001 -0.00001 2.60007 R13 2.03544 -0.00120 0.00000 -0.00047 -0.00047 2.03496 R14 2.03115 -0.00087 0.00000 -0.00101 -0.00101 2.03014 R15 2.02848 -0.00087 0.00000 -0.00055 -0.00055 2.02793 R16 4.43866 -0.00545 0.00000 -0.11584 -0.11585 4.32282 A1 2.10771 -0.00037 0.00000 -0.00153 -0.00199 2.10572 A2 2.08982 0.00002 0.00000 -0.00264 -0.00237 2.08746 A3 2.02423 0.00030 0.00000 -0.00196 -0.00194 2.02229 A4 2.14448 0.00007 0.00000 -0.01021 -0.01035 2.13413 A5 2.05366 -0.00037 0.00000 0.00074 0.00057 2.05422 A6 2.05410 -0.00037 0.00000 0.00183 0.00165 2.05575 A7 1.68087 0.00316 0.00000 0.04021 0.04020 1.72107 A8 2.10549 -0.00003 0.00000 -0.00033 -0.00057 2.10492 A9 2.09060 -0.00015 0.00000 -0.00322 -0.00289 2.08771 A10 1.75381 -0.00041 0.00000 -0.00202 -0.00220 1.75161 A11 1.61645 -0.00378 0.00000 -0.02969 -0.02964 1.58682 A12 2.02103 0.00049 0.00000 -0.00059 -0.00075 2.02029 A13 1.68087 0.00316 0.00000 0.04021 0.04020 1.72107 A14 1.61645 -0.00378 0.00000 -0.02969 -0.02964 1.58682 A15 1.75381 -0.00041 0.00000 -0.00202 -0.00220 1.75161 A16 2.09060 -0.00015 0.00000 -0.00322 -0.00289 2.08771 A17 2.10549 -0.00003 0.00000 -0.00033 -0.00057 2.10492 A18 2.02103 0.00049 0.00000 -0.00059 -0.00075 2.02029 A19 2.14448 0.00007 0.00000 -0.01021 -0.01035 2.13413 A20 2.05410 -0.00037 0.00000 0.00183 0.00165 2.05575 A21 2.05366 -0.00037 0.00000 0.00074 0.00057 2.05422 A22 2.08982 0.00002 0.00000 -0.00264 -0.00237 2.08746 A23 2.10771 -0.00037 0.00000 -0.00153 -0.00199 2.10572 A24 2.02423 0.00030 0.00000 -0.00196 -0.00194 2.02229 A25 1.68645 0.00315 0.00000 0.03489 0.03488 1.72133 A26 1.72681 0.00059 0.00000 0.00986 0.00973 1.73654 A27 1.62550 -0.00380 0.00000 -0.03015 -0.03011 1.59540 A28 1.68645 0.00315 0.00000 0.03489 0.03488 1.72133 A29 1.62550 -0.00380 0.00000 -0.03015 -0.03011 1.59540 A30 1.72681 0.00059 0.00000 0.00986 0.00973 1.73654 D1 -3.09592 -0.00339 0.00000 -0.03638 -0.03636 -3.13227 D2 0.31680 -0.00046 0.00000 -0.00397 -0.00399 0.31281 D3 -0.33836 -0.00346 0.00000 -0.05518 -0.05516 -0.39352 D4 3.07435 -0.00053 0.00000 -0.02277 -0.02279 3.05156 D5 -1.35959 0.00602 0.00000 0.06742 0.06741 -1.29218 D6 3.07082 0.00447 0.00000 0.04384 0.04379 3.11460 D7 0.32762 0.00345 0.00000 0.05592 0.05590 0.38352 D8 1.51082 0.00309 0.00000 0.03484 0.03486 1.54567 D9 -0.34196 0.00154 0.00000 0.01127 0.01123 -0.33073 D10 -3.08515 0.00052 0.00000 0.02334 0.02334 -3.06181 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10053 -0.00036 0.00000 -0.00313 -0.00345 2.09708 D13 -2.14342 -0.00079 0.00000 -0.01087 -0.01106 -2.15448 D14 2.14342 0.00079 0.00000 0.01087 0.01106 2.15448 D15 -2.03923 0.00043 0.00000 0.00774 0.00760 -2.03163 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10053 0.00036 0.00000 0.00313 0.00345 -2.09708 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03923 -0.00043 0.00000 -0.00774 -0.00760 2.03163 D20 1.35959 -0.00602 0.00000 -0.06742 -0.06741 1.29218 D21 -1.51082 -0.00309 0.00000 -0.03484 -0.03486 -1.54567 D22 -0.32762 -0.00345 0.00000 -0.05592 -0.05590 -0.38352 D23 3.08515 -0.00052 0.00000 -0.02334 -0.02334 3.06181 D24 -3.07082 -0.00447 0.00000 -0.04384 -0.04379 -3.11460 D25 0.34196 -0.00154 0.00000 -0.01127 -0.01123 0.33073 D26 0.33836 0.00346 0.00000 0.05518 0.05516 0.39352 D27 3.09592 0.00339 0.00000 0.03638 0.03636 3.13227 D28 -3.07435 0.00053 0.00000 0.02277 0.02279 -3.05156 D29 -0.31680 0.00046 0.00000 0.00397 0.00399 -0.31281 D30 1.36256 -0.00603 0.00000 -0.07026 -0.07025 1.29232 D31 -1.50791 -0.00310 0.00000 -0.03785 -0.03788 -1.54579 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10190 0.00020 0.00000 0.00312 0.00344 -2.09846 D34 2.14068 0.00058 0.00000 0.00988 0.01027 2.15094 D35 -2.14068 -0.00058 0.00000 -0.00988 -0.01027 -2.15094 D36 2.04061 -0.00038 0.00000 -0.00676 -0.00683 2.03379 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10190 -0.00020 0.00000 -0.00312 -0.00344 2.09846 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04061 0.00038 0.00000 0.00676 0.00683 -2.03379 D41 -1.36256 0.00603 0.00000 0.07026 0.07025 -1.29232 D42 1.50791 0.00310 0.00000 0.03785 0.03788 1.54579 Item Value Threshold Converged? Maximum Force 0.006031 0.000450 NO RMS Force 0.002405 0.000300 NO Maximum Displacement 0.118906 0.001800 NO RMS Displacement 0.038913 0.001200 NO Predicted change in Energy=-5.316905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066117 -0.511555 0.182765 2 6 0 0.065660 0.319501 1.271376 3 6 0 1.203961 0.342858 2.044688 4 6 0 0.903276 -1.634139 3.156664 5 6 0 -0.289179 -2.013560 2.583623 6 6 0 -0.366727 -2.488061 1.294465 7 1 0 -0.962418 -0.502212 -0.407301 8 1 0 -0.831265 0.748292 1.685242 9 1 0 -1.199637 -1.673750 3.047537 10 1 0 0.505277 -2.911653 0.831528 11 1 0 -1.309561 -2.784670 0.876483 12 1 0 0.812833 -0.889480 -0.305858 13 1 0 1.287687 1.019642 2.873445 14 1 0 2.132172 -0.009385 1.634012 15 1 0 1.826964 -2.016122 2.762716 16 1 0 0.936275 -1.290882 4.173015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375897 0.000000 3 C 2.410368 1.376331 0.000000 4 C 3.323251 2.841236 2.288104 0.000000 5 C 2.840756 2.700200 2.841236 1.376331 0.000000 6 C 2.287535 2.840756 3.323251 2.410368 1.375897 7 H 1.073136 2.133100 3.379289 4.178986 3.418048 8 H 2.104781 1.076857 2.106116 3.293888 2.954450 9 H 3.292792 2.954450 3.293888 2.106116 1.076857 10 H 2.551050 3.290454 3.542845 2.682667 2.123104 11 H 2.682247 3.418048 4.178986 3.379289 2.133100 12 H 1.074306 2.123104 2.682667 3.542845 3.290454 13 H 3.378921 2.133113 1.073259 2.696393 3.430862 14 H 2.681561 2.123710 1.074386 2.543321 3.283508 15 H 3.536047 3.283508 2.543321 1.074386 2.123710 16 H 4.187390 3.430862 2.696393 1.073259 2.133113 6 7 8 9 10 6 C 0.000000 7 H 2.682247 0.000000 8 H 3.292792 2.441250 0.000000 9 H 2.104781 3.655773 2.803183 0.000000 10 H 1.074306 3.081271 3.988780 3.057750 0.000000 11 H 1.073136 2.641633 3.655773 2.441250 1.819830 12 H 2.551050 1.819830 3.057750 3.988780 2.340388 13 H 4.187390 4.259379 2.444466 3.670347 4.498518 14 H 3.536047 3.739830 3.059192 3.983606 3.422562 15 H 2.681561 4.485709 3.983606 3.059192 2.505657 16 H 3.378921 5.020591 3.670347 2.444466 3.738743 11 12 13 14 15 11 H 0.000000 12 H 3.081271 0.000000 13 H 5.020591 3.738743 0.000000 14 H 4.485709 2.505657 1.818858 0.000000 15 H 3.739830 3.422562 3.085279 2.322525 0.000000 16 H 4.259379 4.498518 2.674115 3.085279 1.818858 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727612 -0.979150 1.143768 2 6 0 0.390820 -0.204792 1.350100 3 6 0 0.390820 1.156028 1.144052 4 6 0 0.390820 1.156028 -1.144052 5 6 0 0.390820 -0.204792 -1.350100 6 6 0 -0.727612 -0.979150 -1.143768 7 1 0 -0.700692 -2.037238 1.320816 8 1 0 1.343212 -0.704709 1.401591 9 1 0 1.343212 -0.704709 -1.401591 10 1 0 -1.700414 -0.524078 -1.170194 11 1 0 -0.700692 -2.037238 -1.320816 12 1 0 -1.700414 -0.524078 1.170194 13 1 0 1.271788 1.737860 1.337058 14 1 0 -0.538062 1.695646 1.161262 15 1 0 -0.538062 1.695646 -1.161262 16 1 0 1.271788 1.737860 -1.337058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5033708 3.5840901 2.3241845 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8878413235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.597313467 A.U. after 14 cycles Convg = 0.1943D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003240426 -0.007705486 0.006936176 2 6 0.006104843 0.005864044 -0.007035198 3 6 -0.004077816 -0.007989688 0.005376702 4 6 -0.001435851 0.009381184 -0.004393670 5 6 0.003663742 -0.010186151 0.001992350 6 6 -0.000492734 0.010360540 -0.003225190 7 1 -0.000004003 -0.000907916 0.000786139 8 1 0.001568520 0.003208253 -0.002321717 9 1 0.000489240 -0.003887998 0.001669620 10 1 -0.000889002 -0.001033437 0.000566496 11 1 0.000302725 0.001108814 -0.000348185 12 1 -0.000551258 0.001187224 -0.000682531 13 1 -0.000550093 -0.001753823 0.000896565 14 1 -0.000197502 0.001866051 -0.000451273 15 1 -0.000672081 -0.001254292 0.001303786 16 1 -0.000018303 0.001742682 -0.001070069 ------------------------------------------------------------------- Cartesian Forces: Max 0.010360540 RMS 0.003969574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004215788 RMS 0.001639474 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 --- -0.09377 0.00587 0.01452 0.01563 0.01952 Eigenvalues --- 0.02263 0.03786 0.05141 0.05248 0.05853 Eigenvalues --- 0.06271 0.06319 0.06481 0.06931 0.06951 Eigenvalues --- 0.07814 0.07856 0.07986 0.08097 0.08330 Eigenvalues --- 0.08829 0.09118 0.11597 0.14672 0.15277 Eigenvalues --- 0.15309 0.18616 0.23167 0.34434 0.34437 Eigenvalues --- 0.34437 0.34441 0.34442 0.34442 0.34442 Eigenvalues --- 0.34465 0.34595 0.34815 0.38701 0.39903 Eigenvalues --- 0.40590 0.445791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09330 0.00116 -0.00073 -0.10658 -0.02012 R6 R7 R8 R9 R10 1 0.68626 -0.00040 -0.00097 -0.10658 -0.00097 R11 R12 R13 R14 R15 1 -0.00040 0.09330 -0.02012 -0.00073 0.00116 R16 A1 A2 A3 A4 1 -0.49063 -0.02979 -0.01933 -0.00933 0.06503 A5 A6 A7 A8 A9 1 -0.02587 -0.03672 -0.09932 0.01136 0.01280 A10 A11 A12 A13 A14 1 0.02920 -0.01062 0.00920 -0.09932 -0.01062 A15 A16 A17 A18 A19 1 0.02920 0.01280 0.01136 0.00920 0.06503 A20 A21 A22 A23 A24 1 -0.03672 -0.02587 -0.01933 -0.02979 -0.00933 A25 A26 A27 A28 A29 1 0.11791 0.03334 -0.00480 0.11791 -0.00480 A30 D1 D2 D3 D4 1 0.03334 0.12615 0.12400 -0.04206 -0.04421 D5 D6 D7 D8 D9 1 0.09749 0.12451 0.02943 0.10145 0.12847 D10 D11 D12 D13 D14 1 0.03339 0.00000 0.00048 0.01081 -0.01081 D15 D16 D17 D18 D19 1 -0.01033 0.00000 -0.00048 0.00000 0.01033 D20 D21 D22 D23 D24 1 -0.09749 -0.10145 -0.02943 -0.03339 -0.12451 D25 D26 D27 D28 D29 1 -0.12847 0.04206 -0.12615 0.04421 -0.12400 D30 D31 D32 D33 D34 1 0.01761 0.01546 0.00000 0.00682 0.01358 D35 D36 D37 D38 D39 1 -0.01358 -0.00677 0.00000 -0.00682 0.00000 D40 D41 D42 1 0.00677 -0.01761 -0.01546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03948 0.09330 0.00143 -0.09377 2 R2 0.00051 0.00116 0.00000 0.00587 3 R3 -0.00025 -0.00073 -0.01302 0.01452 4 R4 -0.05222 -0.10658 0.00000 0.01563 5 R5 -0.00224 -0.02012 0.00000 0.01952 6 R6 0.65034 0.68626 0.00261 0.02263 7 R7 -0.00650 -0.00040 0.00000 0.03786 8 R8 -0.00539 -0.00097 0.00000 0.05141 9 R9 -0.05222 -0.10658 0.00018 0.05248 10 R10 -0.00539 -0.00097 0.00000 0.05853 11 R11 -0.00650 -0.00040 0.00000 0.06271 12 R12 0.03948 0.09330 -0.00225 0.06319 13 R13 -0.00224 -0.02012 0.00102 0.06481 14 R14 -0.00025 -0.00073 0.00000 0.06931 15 R15 0.00051 0.00116 -0.00338 0.06951 16 R16 -0.52338 -0.49063 0.00274 0.07814 17 A1 -0.03208 -0.02979 0.00000 0.07856 18 A2 -0.00444 -0.01933 -0.00014 0.07986 19 A3 -0.01464 -0.00933 0.00000 0.08097 20 A4 -0.00495 0.06503 0.00214 0.08330 21 A5 -0.00730 -0.02587 0.00000 0.08829 22 A6 0.00625 -0.03672 -0.00053 0.09118 23 A7 -0.08067 -0.09932 0.00274 0.11597 24 A8 0.02226 0.01136 0.00000 0.14672 25 A9 0.01415 0.01280 0.00000 0.15277 26 A10 -0.01662 0.02920 0.00023 0.15309 27 A11 -0.04169 -0.01062 0.00000 0.18616 28 A12 0.01926 0.00920 0.00188 0.23167 29 A13 -0.08067 -0.09932 0.00029 0.34434 30 A14 -0.04169 -0.01062 0.00000 0.34437 31 A15 -0.01662 0.02920 0.00000 0.34437 32 A16 0.01415 0.01280 -0.00029 0.34441 33 A17 0.02226 0.01136 0.00000 0.34442 34 A18 0.01926 0.00920 0.00000 0.34442 35 A19 -0.00495 0.06503 -0.00008 0.34442 36 A20 0.00625 -0.03672 -0.00109 0.34465 37 A21 -0.00730 -0.02587 0.00000 0.34595 38 A22 -0.00444 -0.01933 -0.00159 0.34815 39 A23 -0.03208 -0.02979 0.00000 0.38701 40 A24 -0.01464 -0.00933 -0.00030 0.39903 41 A25 0.14225 0.11791 0.00000 0.40590 42 A26 0.02064 0.03334 -0.00362 0.44579 43 A27 -0.03653 -0.00480 0.000001000.00000 44 A28 0.14225 0.11791 0.000001000.00000 45 A29 -0.03653 -0.00480 0.000001000.00000 46 A30 0.02064 0.03334 0.000001000.00000 47 D1 0.10985 0.12615 0.000001000.00000 48 D2 0.13148 0.12400 0.000001000.00000 49 D3 -0.03882 -0.04206 0.000001000.00000 50 D4 -0.01719 -0.04421 0.000001000.00000 51 D5 0.11683 0.09749 0.000001000.00000 52 D6 0.18317 0.12451 0.000001000.00000 53 D7 0.02367 0.02943 0.000001000.00000 54 D8 0.09295 0.10145 0.000001000.00000 55 D9 0.15929 0.12847 0.000001000.00000 56 D10 -0.00021 0.03339 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00189 0.00048 0.000001000.00000 59 D13 0.00715 0.01081 0.000001000.00000 60 D14 -0.00715 -0.01081 0.000001000.00000 61 D15 -0.00904 -0.01033 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00189 -0.00048 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00904 0.01033 0.000001000.00000 66 D20 -0.11683 -0.09749 0.000001000.00000 67 D21 -0.09295 -0.10145 0.000001000.00000 68 D22 -0.02367 -0.02943 0.000001000.00000 69 D23 0.00021 -0.03339 0.000001000.00000 70 D24 -0.18317 -0.12451 0.000001000.00000 71 D25 -0.15929 -0.12847 0.000001000.00000 72 D26 0.03882 0.04206 0.000001000.00000 73 D27 -0.10985 -0.12615 0.000001000.00000 74 D28 0.01719 0.04421 0.000001000.00000 75 D29 -0.13148 -0.12400 0.000001000.00000 76 D30 0.00130 0.01761 0.000001000.00000 77 D31 0.02292 0.01546 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00517 0.00682 0.000001000.00000 80 D34 0.01476 0.01358 0.000001000.00000 81 D35 -0.01476 -0.01358 0.000001000.00000 82 D36 -0.01992 -0.00677 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00517 -0.00682 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01992 0.00677 0.000001000.00000 87 D41 -0.00130 -0.01761 0.000001000.00000 88 D42 -0.02292 -0.01546 0.000001000.00000 RFO step: Lambda0=2.194036602D-05 Lambda=-8.18188012D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.03299113 RMS(Int)= 0.00073727 Iteration 2 RMS(Cart)= 0.00112000 RMS(Int)= 0.00014508 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00014507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60007 -0.00124 0.00000 0.00086 0.00087 2.60094 R2 2.02793 -0.00044 0.00000 0.00008 0.00008 2.02801 R3 2.03014 -0.00056 0.00000 -0.00081 -0.00081 2.02933 R4 2.60089 -0.00142 0.00000 0.00573 0.00572 2.60661 R5 2.03496 -0.00092 0.00000 -0.00055 -0.00055 2.03442 R6 4.32389 -0.00378 0.00000 -0.13573 -0.13576 4.18813 R7 2.02817 -0.00046 0.00000 -0.00010 -0.00010 2.02806 R8 2.03030 -0.00061 0.00000 -0.00104 -0.00104 2.02925 R9 2.60089 -0.00142 0.00000 0.00573 0.00572 2.60661 R10 2.03030 -0.00061 0.00000 -0.00104 -0.00104 2.02925 R11 2.02817 -0.00046 0.00000 -0.00010 -0.00010 2.02806 R12 2.60007 -0.00124 0.00000 0.00086 0.00087 2.60094 R13 2.03496 -0.00092 0.00000 -0.00055 -0.00055 2.03442 R14 2.03014 -0.00056 0.00000 -0.00081 -0.00081 2.02933 R15 2.02793 -0.00044 0.00000 0.00008 0.00008 2.02801 R16 4.32282 -0.00343 0.00000 -0.10482 -0.10479 4.21803 A1 2.10572 -0.00025 0.00000 -0.00203 -0.00255 2.10317 A2 2.08746 -0.00007 0.00000 -0.00401 -0.00393 2.08353 A3 2.02229 0.00004 0.00000 -0.00507 -0.00509 2.01720 A4 2.13413 0.00056 0.00000 -0.00767 -0.00785 2.12628 A5 2.05422 -0.00043 0.00000 0.00036 0.00023 2.05446 A6 2.05575 -0.00064 0.00000 -0.00036 -0.00047 2.05527 A7 1.72107 0.00211 0.00000 0.03858 0.03839 1.75946 A8 2.10492 -0.00008 0.00000 -0.00253 -0.00294 2.10198 A9 2.08771 -0.00026 0.00000 -0.00593 -0.00596 2.08175 A10 1.75161 -0.00001 0.00000 0.00306 0.00304 1.75466 A11 1.58682 -0.00169 0.00000 -0.01212 -0.01198 1.57483 A12 2.02029 0.00013 0.00000 -0.00407 -0.00418 2.01610 A13 1.72107 0.00211 0.00000 0.03858 0.03839 1.75946 A14 1.58682 -0.00169 0.00000 -0.01212 -0.01198 1.57483 A15 1.75161 -0.00001 0.00000 0.00306 0.00304 1.75466 A16 2.08771 -0.00026 0.00000 -0.00593 -0.00596 2.08175 A17 2.10492 -0.00008 0.00000 -0.00253 -0.00294 2.10198 A18 2.02029 0.00013 0.00000 -0.00407 -0.00418 2.01610 A19 2.13413 0.00056 0.00000 -0.00767 -0.00785 2.12628 A20 2.05575 -0.00064 0.00000 -0.00036 -0.00047 2.05527 A21 2.05422 -0.00043 0.00000 0.00036 0.00023 2.05446 A22 2.08746 -0.00007 0.00000 -0.00401 -0.00393 2.08353 A23 2.10572 -0.00025 0.00000 -0.00203 -0.00255 2.10317 A24 2.02229 0.00004 0.00000 -0.00507 -0.00509 2.01720 A25 1.72133 0.00204 0.00000 0.03287 0.03270 1.75403 A26 1.73654 0.00053 0.00000 0.01231 0.01224 1.74878 A27 1.59540 -0.00199 0.00000 -0.01856 -0.01844 1.57695 A28 1.72133 0.00204 0.00000 0.03287 0.03270 1.75403 A29 1.59540 -0.00199 0.00000 -0.01856 -0.01844 1.57695 A30 1.73654 0.00053 0.00000 0.01231 0.01224 1.74878 D1 -3.13227 -0.00230 0.00000 -0.03189 -0.03194 3.11897 D2 0.31281 -0.00025 0.00000 -0.00284 -0.00288 0.30993 D3 -0.39352 -0.00307 0.00000 -0.06465 -0.06461 -0.45814 D4 3.05156 -0.00102 0.00000 -0.03560 -0.03555 3.01601 D5 -1.29218 0.00417 0.00000 0.06485 0.06494 -1.22724 D6 3.11460 0.00281 0.00000 0.03624 0.03630 -3.13228 D7 0.38352 0.00338 0.00000 0.07209 0.07202 0.45554 D8 1.54567 0.00215 0.00000 0.03590 0.03597 1.58165 D9 -0.33073 0.00078 0.00000 0.00729 0.00734 -0.32339 D10 -3.06181 0.00135 0.00000 0.04313 0.04305 -3.01876 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09708 -0.00035 0.00000 -0.00415 -0.00428 2.09280 D13 -2.15448 -0.00058 0.00000 -0.01055 -0.01077 -2.16525 D14 2.15448 0.00058 0.00000 0.01055 0.01077 2.16525 D15 -2.03163 0.00023 0.00000 0.00640 0.00649 -2.02514 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09708 0.00035 0.00000 0.00415 0.00428 -2.09280 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03163 -0.00023 0.00000 -0.00640 -0.00649 2.02514 D20 1.29218 -0.00417 0.00000 -0.06485 -0.06494 1.22724 D21 -1.54567 -0.00215 0.00000 -0.03590 -0.03597 -1.58165 D22 -0.38352 -0.00338 0.00000 -0.07209 -0.07202 -0.45554 D23 3.06181 -0.00135 0.00000 -0.04313 -0.04305 3.01876 D24 -3.11460 -0.00281 0.00000 -0.03624 -0.03630 3.13228 D25 0.33073 -0.00078 0.00000 -0.00729 -0.00734 0.32339 D26 0.39352 0.00307 0.00000 0.06465 0.06461 0.45814 D27 3.13227 0.00230 0.00000 0.03189 0.03194 -3.11897 D28 -3.05156 0.00102 0.00000 0.03560 0.03555 -3.01601 D29 -0.31281 0.00025 0.00000 0.00284 0.00288 -0.30993 D30 1.29232 -0.00422 0.00000 -0.06788 -0.06792 1.22440 D31 -1.54579 -0.00216 0.00000 -0.03884 -0.03885 -1.58464 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09846 0.00021 0.00000 0.00377 0.00399 -2.09447 D34 2.15094 0.00051 0.00000 0.01128 0.01164 2.16258 D35 -2.15094 -0.00051 0.00000 -0.01128 -0.01164 -2.16258 D36 2.03379 -0.00030 0.00000 -0.00751 -0.00765 2.02614 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09846 -0.00021 0.00000 -0.00377 -0.00399 2.09447 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03379 0.00030 0.00000 0.00751 0.00765 -2.02614 D41 -1.29232 0.00422 0.00000 0.06788 0.06792 -1.22440 D42 1.54579 0.00216 0.00000 0.03884 0.03885 1.58464 Item Value Threshold Converged? Maximum Force 0.004216 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.121206 0.001800 NO RMS Displacement 0.032957 0.001200 NO Predicted change in Energy=-3.479212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073167 -0.533431 0.199017 2 6 0 0.073919 0.331104 1.259820 3 6 0 1.195189 0.312904 2.062973 4 6 0 0.903945 -1.602021 3.140036 5 6 0 -0.285316 -2.030862 2.588325 6 6 0 -0.366490 -2.462024 1.283769 7 1 0 -0.963749 -0.514727 -0.399503 8 1 0 -0.812381 0.804127 1.646759 9 1 0 -1.199000 -1.737889 3.076533 10 1 0 0.505894 -2.869714 0.808433 11 1 0 -1.307008 -2.771647 0.869918 12 1 0 0.800954 -0.929695 -0.282744 13 1 0 1.282831 0.991634 2.889660 14 1 0 2.122972 -0.049086 1.661349 15 1 0 1.830589 -1.971498 2.742624 16 1 0 0.940019 -1.262351 4.157430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376356 0.000000 3 C 2.408182 1.379359 0.000000 4 C 3.278144 2.821547 2.216263 0.000000 5 C 2.827737 2.733653 2.821547 1.379359 0.000000 6 C 2.232083 2.827737 3.278144 2.408182 1.376356 7 H 1.073179 2.132027 3.377836 4.147147 3.418486 8 H 2.105101 1.076569 2.108287 3.311374 3.033398 9 H 3.316371 3.033398 3.311374 2.108287 1.076569 10 H 2.482925 3.261225 3.489707 2.683629 2.120778 11 H 2.642364 3.418486 4.147147 3.377836 2.132027 12 H 1.073875 2.120778 2.683629 3.489707 3.261225 13 H 3.376997 2.134044 1.073204 2.633114 3.418387 14 H 2.682542 2.122354 1.073833 2.466607 3.253701 15 H 3.487443 3.253701 2.466607 1.073833 2.122354 16 H 4.150530 3.418387 2.633114 1.073204 2.134044 6 7 8 9 10 6 C 0.000000 7 H 2.642364 0.000000 8 H 3.316371 2.439154 0.000000 9 H 2.105101 3.692465 2.942036 0.000000 10 H 1.073875 3.027362 3.992210 3.054827 0.000000 11 H 1.073179 2.612077 3.692465 2.439154 1.816593 12 H 2.482925 1.816593 3.054827 3.992210 2.245306 13 H 4.150530 4.258502 2.443333 3.693874 4.454789 14 H 3.487443 3.740559 3.056874 3.986264 3.361302 15 H 2.682542 4.450109 3.986264 3.056874 2.510518 16 H 3.376997 4.994888 3.693874 2.443333 3.740035 11 12 13 14 15 11 H 0.000000 12 H 3.027362 0.000000 13 H 4.994888 3.740035 0.000000 14 H 4.450109 2.510518 1.815952 0.000000 15 H 3.740559 3.361302 3.016921 2.224930 0.000000 16 H 4.258502 4.454789 2.608681 3.016921 1.815952 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186068 -1.203738 1.116042 2 6 0 0.433421 -0.000535 1.366826 3 6 0 -0.186068 1.204431 1.108132 4 6 0 -0.186068 1.204431 -1.108132 5 6 0 0.433421 -0.000535 -1.366826 6 6 0 -0.186068 -1.203738 -1.116042 7 1 0 0.323596 -2.128863 1.306038 8 1 0 1.504935 -0.001261 1.471018 9 1 0 1.504935 -0.001261 -1.471018 10 1 0 -1.258676 -1.255481 -1.122653 11 1 0 0.323596 -2.128863 -1.306038 12 1 0 -1.258676 -1.255481 1.122653 13 1 0 0.321142 2.129637 1.304340 14 1 0 -1.258701 1.255017 1.112465 15 1 0 -1.258701 1.255017 -1.112465 16 1 0 0.321142 2.129637 -1.304340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5222188 3.6621696 2.3540461 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8619674395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.600685731 A.U. after 13 cycles Convg = 0.9308D-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 -0.002118446 -0.003546447 0.004482417 2 6 0.003882901 0.002887882 -0.005233547 3 6 -0.003044204 -0.006947486 0.004940951 4 6 -0.000730268 0.008266600 -0.003616321 5 6 0.002424516 -0.006700969 0.000159771 6 6 -0.000667390 0.005994219 -0.000883799 7 1 -0.000124091 -0.000575565 0.000509862 8 1 0.001184601 0.002202637 -0.001603311 9 1 0.000438705 -0.002701615 0.001155121 10 1 -0.000684132 -0.001463212 0.000598259 11 1 0.000076023 0.000740181 -0.000230188 12 1 -0.000251809 0.001379299 -0.001000532 13 1 -0.000278080 -0.000603447 0.000312256 14 1 0.000343381 0.002535339 -0.000907580 15 1 -0.000360150 -0.002090361 0.001694178 16 1 -0.000091556 0.000622947 -0.000377538 ------------------------------------------------------------------- Cartesian Forces: Max 0.008266600 RMS 0.002815281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002936714 RMS 0.001006552 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 --- -0.09426 0.00586 0.01496 0.01529 0.01966 Eigenvalues --- 0.02293 0.03892 0.05082 0.05168 0.06058 Eigenvalues --- 0.06135 0.06319 0.06431 0.06727 0.07302 Eigenvalues --- 0.07869 0.07878 0.08086 0.08188 0.08434 Eigenvalues --- 0.08728 0.09399 0.11837 0.15147 0.15169 Eigenvalues --- 0.15193 0.18863 0.23174 0.34435 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34442 0.34442 Eigenvalues --- 0.34467 0.34595 0.34817 0.38666 0.39885 Eigenvalues --- 0.40594 0.445791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09286 0.00115 -0.00067 -0.10667 -0.02003 R6 R7 R8 R9 R10 1 0.69903 -0.00040 -0.00090 -0.10667 -0.00090 R11 R12 R13 R14 R15 1 -0.00040 0.09286 -0.02003 -0.00067 0.00115 R16 A1 A2 A3 A4 1 -0.48066 -0.03173 -0.01996 -0.00978 0.06760 A5 A6 A7 A8 A9 1 -0.02663 -0.03770 -0.10466 0.01275 0.01417 A10 A11 A12 A13 A14 1 0.03041 -0.00937 0.01081 -0.10466 -0.00937 A15 A16 A17 A18 A19 1 0.03041 0.01417 0.01275 0.01081 0.06760 A20 A21 A22 A23 A24 1 -0.03770 -0.02663 -0.01996 -0.03173 -0.00978 A25 A26 A27 A28 A29 1 0.11142 0.03376 -0.00268 0.11142 -0.00268 A30 D1 D2 D3 D4 1 0.03376 0.12646 0.12322 -0.03592 -0.03915 D5 D6 D7 D8 D9 1 0.09199 0.12147 0.02331 0.09725 0.12673 D10 D11 D12 D13 D14 1 0.02857 0.00000 0.00045 0.01243 -0.01243 D15 D16 D17 D18 D19 1 -0.01198 0.00000 -0.00045 0.00000 0.01198 D20 D21 D22 D23 D24 1 -0.09199 -0.09725 -0.02331 -0.02857 -0.12147 D25 D26 D27 D28 D29 1 -0.12673 0.03592 -0.12646 0.03915 -0.12322 D30 D31 D32 D33 D34 1 0.02139 0.01816 0.00000 0.00829 0.01561 D35 D36 D37 D38 D39 1 -0.01561 -0.00731 0.00000 -0.00829 0.00000 D40 D41 D42 1 0.00731 -0.02139 -0.01816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03942 0.09286 -0.00047 -0.09426 2 R2 0.00056 0.00115 0.00000 0.00586 3 R3 -0.00027 -0.00067 0.00000 0.01496 4 R4 -0.05142 -0.10667 -0.00808 0.01529 5 R5 -0.00225 -0.02003 0.00000 0.01966 6 R6 0.64085 0.69903 0.00191 0.02293 7 R7 -0.00646 -0.00040 0.00000 0.03892 8 R8 -0.00542 -0.00090 0.00018 0.05082 9 R9 -0.05142 -0.10667 0.00000 0.05168 10 R10 -0.00542 -0.00090 0.00000 0.06058 11 R11 -0.00646 -0.00040 -0.00142 0.06135 12 R12 0.03942 0.09286 0.00000 0.06319 13 R13 -0.00225 -0.02003 0.00022 0.06431 14 R14 -0.00027 -0.00067 0.00000 0.06727 15 R15 0.00056 0.00115 -0.00044 0.07302 16 R16 -0.53093 -0.48066 0.00000 0.07869 17 A1 -0.03590 -0.03173 0.00188 0.07878 18 A2 -0.00489 -0.01996 0.00022 0.08086 19 A3 -0.01558 -0.00978 0.00000 0.08188 20 A4 -0.00571 0.06760 0.00155 0.08434 21 A5 -0.00708 -0.02663 0.00000 0.08728 22 A6 0.00559 -0.03770 -0.00023 0.09399 23 A7 -0.07861 -0.10466 0.00110 0.11837 24 A8 0.02442 0.01275 0.00000 0.15147 25 A9 0.01565 0.01417 0.00024 0.15169 26 A10 -0.01645 0.03041 0.00000 0.15193 27 A11 -0.04209 -0.00937 0.00000 0.18863 28 A12 0.01960 0.01081 0.00204 0.23174 29 A13 -0.07861 -0.10466 0.00008 0.34435 30 A14 -0.04209 -0.00937 0.00000 0.34437 31 A15 -0.01645 0.03041 0.00000 0.34437 32 A16 0.01565 0.01417 -0.00009 0.34442 33 A17 0.02442 0.01275 0.00000 0.34442 34 A18 0.01960 0.01081 0.00000 0.34442 35 A19 -0.00571 0.06760 -0.00007 0.34442 36 A20 0.00559 -0.03770 -0.00041 0.34467 37 A21 -0.00708 -0.02663 0.00000 0.34595 38 A22 -0.00489 -0.01996 -0.00106 0.34817 39 A23 -0.03590 -0.03173 0.00000 0.38666 40 A24 -0.01558 -0.00978 -0.00083 0.39885 41 A25 0.14382 0.11142 0.00000 0.40594 42 A26 0.02179 0.03376 -0.00205 0.44579 43 A27 -0.03718 -0.00268 0.000001000.00000 44 A28 0.14382 0.11142 0.000001000.00000 45 A29 -0.03718 -0.00268 0.000001000.00000 46 A30 0.02179 0.03376 0.000001000.00000 47 D1 0.10704 0.12646 0.000001000.00000 48 D2 0.13055 0.12322 0.000001000.00000 49 D3 -0.04344 -0.03592 0.000001000.00000 50 D4 -0.01993 -0.03915 0.000001000.00000 51 D5 0.12035 0.09199 0.000001000.00000 52 D6 0.18474 0.12147 0.000001000.00000 53 D7 0.02887 0.02331 0.000001000.00000 54 D8 0.09452 0.09725 0.000001000.00000 55 D9 0.15892 0.12673 0.000001000.00000 56 D10 0.00305 0.02857 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00233 0.00045 0.000001000.00000 59 D13 0.00733 0.01243 0.000001000.00000 60 D14 -0.00733 -0.01243 0.000001000.00000 61 D15 -0.00966 -0.01198 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00233 -0.00045 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00966 0.01198 0.000001000.00000 66 D20 -0.12035 -0.09199 0.000001000.00000 67 D21 -0.09452 -0.09725 0.000001000.00000 68 D22 -0.02887 -0.02331 0.000001000.00000 69 D23 -0.00305 -0.02857 0.000001000.00000 70 D24 -0.18474 -0.12147 0.000001000.00000 71 D25 -0.15892 -0.12673 0.000001000.00000 72 D26 0.04344 0.03592 0.000001000.00000 73 D27 -0.10704 -0.12646 0.000001000.00000 74 D28 0.01993 0.03915 0.000001000.00000 75 D29 -0.13055 -0.12322 0.000001000.00000 76 D30 -0.00386 0.02139 0.000001000.00000 77 D31 0.01965 0.01816 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00332 0.00829 0.000001000.00000 80 D34 0.01807 0.01561 0.000001000.00000 81 D35 -0.01807 -0.01561 0.000001000.00000 82 D36 -0.02139 -0.00731 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00332 -0.00829 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02139 0.00731 0.000001000.00000 87 D41 0.00386 -0.02139 0.000001000.00000 88 D42 -0.01965 -0.01816 0.000001000.00000 RFO step: Lambda0=2.304916862D-06 Lambda=-3.72266887D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.02613495 RMS(Int)= 0.00062017 Iteration 2 RMS(Cart)= 0.00094881 RMS(Int)= 0.00020609 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00020609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60094 -0.00121 0.00000 0.00053 0.00054 2.60148 R2 2.02801 -0.00019 0.00000 0.00047 0.00047 2.02849 R3 2.02933 -0.00027 0.00000 -0.00036 -0.00036 2.02897 R4 2.60661 -0.00028 0.00000 0.00650 0.00649 2.61310 R5 2.03442 -0.00058 0.00000 -0.00051 -0.00051 2.03391 R6 4.18813 -0.00243 0.00000 -0.10732 -0.10736 4.08077 R7 2.02806 -0.00016 0.00000 0.00041 0.00041 2.02847 R8 2.02925 -0.00022 0.00000 -0.00025 -0.00025 2.02900 R9 2.60661 -0.00028 0.00000 0.00650 0.00649 2.61310 R10 2.02925 -0.00022 0.00000 -0.00025 -0.00025 2.02900 R11 2.02806 -0.00016 0.00000 0.00041 0.00041 2.02847 R12 2.60094 -0.00121 0.00000 0.00053 0.00054 2.60148 R13 2.03442 -0.00058 0.00000 -0.00051 -0.00051 2.03391 R14 2.02933 -0.00027 0.00000 -0.00036 -0.00036 2.02897 R15 2.02801 -0.00019 0.00000 0.00047 0.00047 2.02849 R16 4.21803 -0.00066 0.00000 -0.09257 -0.09252 4.12550 A1 2.10317 -0.00015 0.00000 -0.00451 -0.00508 2.09809 A2 2.08353 -0.00008 0.00000 -0.00507 -0.00526 2.07827 A3 2.01720 -0.00008 0.00000 -0.00775 -0.00792 2.00928 A4 2.12628 0.00075 0.00000 -0.00455 -0.00478 2.12150 A5 2.05446 -0.00042 0.00000 -0.00021 -0.00026 2.05419 A6 2.05527 -0.00065 0.00000 -0.00239 -0.00242 2.05286 A7 1.75946 0.00115 0.00000 0.03309 0.03278 1.79224 A8 2.10198 -0.00020 0.00000 -0.00730 -0.00781 2.09417 A9 2.08175 -0.00033 0.00000 -0.00765 -0.00824 2.07351 A10 1.75466 0.00016 0.00000 0.00695 0.00715 1.76181 A11 1.57483 0.00009 0.00000 0.01061 0.01078 1.58561 A12 2.01610 -0.00009 0.00000 -0.00734 -0.00770 2.00841 A13 1.75946 0.00115 0.00000 0.03309 0.03278 1.79224 A14 1.57483 0.00009 0.00000 0.01061 0.01078 1.58561 A15 1.75466 0.00016 0.00000 0.00695 0.00715 1.76181 A16 2.08175 -0.00033 0.00000 -0.00765 -0.00824 2.07351 A17 2.10198 -0.00020 0.00000 -0.00730 -0.00781 2.09417 A18 2.01610 -0.00009 0.00000 -0.00734 -0.00770 2.00841 A19 2.12628 0.00075 0.00000 -0.00455 -0.00478 2.12150 A20 2.05527 -0.00065 0.00000 -0.00239 -0.00242 2.05286 A21 2.05446 -0.00042 0.00000 -0.00021 -0.00026 2.05419 A22 2.08353 -0.00008 0.00000 -0.00507 -0.00526 2.07827 A23 2.10317 -0.00015 0.00000 -0.00451 -0.00508 2.09809 A24 2.01720 -0.00008 0.00000 -0.00775 -0.00792 2.00928 A25 1.75403 0.00087 0.00000 0.03068 0.03041 1.78444 A26 1.74878 0.00032 0.00000 0.01387 0.01392 1.76270 A27 1.57695 -0.00049 0.00000 -0.00503 -0.00488 1.57207 A28 1.75403 0.00087 0.00000 0.03068 0.03041 1.78444 A29 1.57695 -0.00049 0.00000 -0.00503 -0.00488 1.57207 A30 1.74878 0.00032 0.00000 0.01387 0.01392 1.76270 D1 3.11897 -0.00146 0.00000 -0.02554 -0.02570 3.09326 D2 0.30993 -0.00024 0.00000 -0.00071 -0.00080 0.30913 D3 -0.45814 -0.00230 0.00000 -0.07258 -0.07251 -0.53065 D4 3.01601 -0.00108 0.00000 -0.04775 -0.04761 2.96840 D5 -1.22724 0.00224 0.00000 0.06053 0.06065 -1.16659 D6 -3.13228 0.00134 0.00000 0.03218 0.03241 -3.09987 D7 0.45554 0.00294 0.00000 0.09041 0.09025 0.54579 D8 1.58165 0.00106 0.00000 0.03608 0.03616 1.61780 D9 -0.32339 0.00016 0.00000 0.00773 0.00791 -0.31547 D10 -3.01876 0.00176 0.00000 0.06596 0.06576 -2.95300 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09280 -0.00019 0.00000 -0.00169 -0.00157 2.09122 D13 -2.16525 -0.00024 0.00000 -0.00631 -0.00639 -2.17164 D14 2.16525 0.00024 0.00000 0.00631 0.00639 2.17164 D15 -2.02514 0.00005 0.00000 0.00462 0.00482 -2.02032 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09280 0.00019 0.00000 0.00169 0.00157 -2.09122 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02514 -0.00005 0.00000 -0.00462 -0.00482 2.02032 D20 1.22724 -0.00224 0.00000 -0.06053 -0.06065 1.16659 D21 -1.58165 -0.00106 0.00000 -0.03608 -0.03616 -1.61780 D22 -0.45554 -0.00294 0.00000 -0.09041 -0.09025 -0.54579 D23 3.01876 -0.00176 0.00000 -0.06596 -0.06576 2.95300 D24 3.13228 -0.00134 0.00000 -0.03218 -0.03241 3.09987 D25 0.32339 -0.00016 0.00000 -0.00773 -0.00791 0.31547 D26 0.45814 0.00230 0.00000 0.07258 0.07251 0.53065 D27 -3.11897 0.00146 0.00000 0.02554 0.02570 -3.09326 D28 -3.01601 0.00108 0.00000 0.04775 0.04761 -2.96840 D29 -0.30993 0.00024 0.00000 0.00071 0.00080 -0.30913 D30 1.22440 -0.00238 0.00000 -0.06174 -0.06182 1.16258 D31 -1.58464 -0.00116 0.00000 -0.03691 -0.03691 -1.62155 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09447 0.00009 0.00000 0.00279 0.00289 -2.09158 D34 2.16258 0.00024 0.00000 0.01040 0.01069 2.17327 D35 -2.16258 -0.00024 0.00000 -0.01040 -0.01069 -2.17327 D36 2.02614 -0.00015 0.00000 -0.00762 -0.00780 2.01834 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09447 -0.00009 0.00000 -0.00279 -0.00289 2.09158 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02614 0.00015 0.00000 0.00762 0.00780 -2.01834 D41 -1.22440 0.00238 0.00000 0.06174 0.06182 -1.16258 D42 1.58464 0.00116 0.00000 0.03691 0.03691 1.62155 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.118291 0.001800 NO RMS Displacement 0.026124 0.001200 NO Predicted change in Energy=-1.848328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080776 -0.552735 0.213012 2 6 0 0.084928 0.341265 1.246671 3 6 0 1.188596 0.289568 2.078155 4 6 0 0.904818 -1.576267 3.127607 5 6 0 -0.278675 -2.049415 2.591326 6 6 0 -0.367664 -2.439024 1.273969 7 1 0 -0.967136 -0.521076 -0.391649 8 1 0 -0.788805 0.855131 1.608545 9 1 0 -1.192702 -1.800486 3.102216 10 1 0 0.500641 -2.844842 0.790070 11 1 0 -1.307833 -2.761151 0.868298 12 1 0 0.787889 -0.956189 -0.272217 13 1 0 1.273683 0.974763 2.900043 14 1 0 2.121925 -0.059083 1.677937 15 1 0 1.833967 -1.952400 2.742847 16 1 0 0.936344 -1.243235 4.147572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376643 0.000000 3 C 2.408223 1.382795 0.000000 4 C 3.242511 2.808393 2.159449 0.000000 5 C 2.817018 2.766885 2.808393 1.382795 0.000000 6 C 2.183122 2.817018 3.242511 2.408223 1.376643 7 H 1.073430 2.129451 3.377019 4.123445 3.421686 8 H 2.104972 1.076299 2.109623 3.329806 3.108453 9 H 3.337778 3.108453 3.329806 2.109623 1.076299 10 H 2.434090 3.245394 3.457886 2.690116 2.117678 11 H 2.610013 3.421686 4.123445 3.377019 2.129451 12 H 1.073686 2.117678 2.690116 3.457886 3.245394 13 H 3.374603 2.132627 1.073421 2.587586 3.413323 14 H 2.691019 2.120289 1.073701 2.425848 3.249397 15 H 3.467761 3.249397 2.425848 1.073701 2.120289 16 H 4.122146 3.413323 2.587586 1.073421 2.132627 6 7 8 9 10 6 C 0.000000 7 H 2.610013 0.000000 8 H 3.337778 2.434445 0.000000 9 H 2.104972 3.727580 3.073514 0.000000 10 H 1.073686 2.991775 4.002796 3.050264 0.000000 11 H 1.073430 2.592581 3.727580 2.434445 1.812098 12 H 2.434090 1.812098 3.050264 4.002796 2.185859 13 H 4.122146 4.253709 2.436419 3.718324 4.431588 14 H 3.467761 3.746854 3.051712 4.005971 3.343251 15 H 2.691019 4.440712 4.005971 3.051712 2.527360 16 H 3.374603 4.974864 3.718324 2.436419 3.745371 11 12 13 14 15 11 H 0.000000 12 H 2.991775 0.000000 13 H 4.974864 3.745371 0.000000 14 H 4.440712 2.527360 1.811600 0.000000 15 H 3.746854 3.343251 2.984446 2.191256 0.000000 16 H 4.253709 4.431588 2.567030 2.984446 1.811600 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181249 -1.203466 1.091561 2 6 0 0.422953 -0.001431 1.383443 3 6 0 -0.181249 1.204728 1.079724 4 6 0 -0.181249 1.204728 -1.079724 5 6 0 0.422953 -0.001431 -1.383443 6 6 0 -0.181249 -1.203466 -1.091561 7 1 0 0.326300 -2.126901 1.296290 8 1 0 1.488277 -0.001222 1.536757 9 1 0 1.488277 -0.001222 -1.536757 10 1 0 -1.253309 -1.262505 -1.092929 11 1 0 0.326300 -2.126901 -1.296290 12 1 0 -1.253309 -1.262505 1.092929 13 1 0 0.329150 2.126788 1.283515 14 1 0 -1.253147 1.264854 1.095628 15 1 0 -1.253147 1.264854 -1.095628 16 1 0 0.329150 2.126788 -1.283515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5382949 3.7188273 2.3718885 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5322118649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602494574 A.U. after 12 cycles Convg = 0.2920D-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 -0.000479044 0.000747965 0.000775323 2 6 0.001058433 0.000460462 -0.002372275 3 6 -0.001388646 -0.004996897 0.003613059 4 6 0.000255544 0.005813620 -0.002467394 5 6 0.000614305 -0.002459670 -0.000729826 6 6 -0.000533323 0.000391082 0.000976054 7 1 -0.000321880 -0.000514036 0.000436094 8 1 0.000483363 0.000980231 -0.000747378 9 1 0.000148608 -0.001220778 0.000490595 10 1 -0.000329331 -0.001082939 0.000304786 11 1 -0.000138330 0.000692804 -0.000242702 12 1 -0.000033104 0.000864752 -0.000790707 13 1 -0.000020435 0.000057041 0.000060837 14 1 0.000586874 0.001648039 -0.000551736 15 1 0.000121881 -0.001409282 0.001167877 16 1 -0.000024912 0.000027605 0.000077394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005813620 RMS 0.001518758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002381798 RMS 0.000568145 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 --- -0.09493 0.00584 0.01434 0.01604 0.01979 Eigenvalues --- 0.02343 0.03999 0.04902 0.05202 0.05946 Eigenvalues --- 0.06272 0.06389 0.06464 0.06570 0.07320 Eigenvalues --- 0.07842 0.07927 0.08157 0.08261 0.08574 Eigenvalues --- 0.08708 0.09676 0.12075 0.15035 0.15045 Eigenvalues --- 0.15663 0.19099 0.23155 0.34435 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34442 0.34442 Eigenvalues --- 0.34469 0.34595 0.34818 0.38650 0.39854 Eigenvalues --- 0.40626 0.445881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09200 0.00097 -0.00066 -0.10790 -0.01994 R6 R7 R8 R9 R10 1 0.72682 -0.00058 -0.00095 -0.10790 -0.00095 R11 R12 R13 R14 R15 1 -0.00058 0.09200 -0.01994 -0.00066 0.00097 R16 A1 A2 A3 A4 1 -0.45578 -0.03289 -0.02052 -0.00923 0.07000 A5 A6 A7 A8 A9 1 -0.02694 -0.03797 -0.11433 0.01642 0.01803 A10 A11 A12 A13 A14 1 0.02970 -0.01123 0.01433 -0.11433 -0.01123 A15 A16 A17 A18 A19 1 0.02970 0.01803 0.01642 0.01433 0.07000 A20 A21 A22 A23 A24 1 -0.03797 -0.02694 -0.02052 -0.03289 -0.00923 A25 A26 A27 A28 A29 1 0.10095 0.03177 -0.00138 0.10095 -0.00138 A30 D1 D2 D3 D4 1 0.03177 0.12945 0.12189 -0.01795 -0.02551 D5 D6 D7 D8 D9 1 0.07722 0.11309 0.00231 0.08691 0.12278 D10 D11 D12 D13 D14 1 0.01199 0.00000 -0.00105 0.01440 -0.01440 D15 D16 D17 D18 D19 1 -0.01545 0.00000 0.00105 0.00000 0.01545 D20 D21 D22 D23 D24 1 -0.07722 -0.08691 -0.00231 -0.01199 -0.11309 D25 D26 D27 D28 D29 1 -0.12278 0.01795 -0.12945 0.02551 -0.12189 D30 D31 D32 D33 D34 1 0.03377 0.02622 0.00000 0.00879 0.01552 D35 D36 D37 D38 D39 1 -0.01552 -0.00673 0.00000 -0.00879 0.00000 D40 D41 D42 1 0.00673 -0.03377 -0.02622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03934 0.09200 -0.00290 -0.09493 2 R2 0.00069 0.00097 0.00000 0.00584 3 R3 -0.00020 -0.00066 0.00000 0.01434 4 R4 -0.05035 -0.10790 -0.00321 0.01604 5 R5 -0.00220 -0.01994 0.00000 0.01979 6 R6 0.63523 0.72682 0.00088 0.02343 7 R7 -0.00631 -0.00058 0.00000 0.03999 8 R8 -0.00533 -0.00095 0.00018 0.04902 9 R9 -0.05035 -0.10790 0.00000 0.05202 10 R10 -0.00533 -0.00095 -0.00093 0.05946 11 R11 -0.00631 -0.00058 0.00000 0.06272 12 R12 0.03934 0.09200 0.00000 0.06389 13 R13 -0.00220 -0.01994 0.00031 0.06464 14 R14 -0.00020 -0.00066 0.00000 0.06570 15 R15 0.00069 0.00097 0.00083 0.07320 16 R16 -0.53588 -0.45578 0.00000 0.07842 17 A1 -0.04018 -0.03289 0.00045 0.07927 18 A2 -0.00678 -0.02052 0.00002 0.08157 19 A3 -0.01709 -0.00923 0.00000 0.08261 20 A4 -0.00620 0.07000 0.00113 0.08574 21 A5 -0.00669 -0.02694 0.00000 0.08708 22 A6 0.00479 -0.03797 0.00003 0.09676 23 A7 -0.07799 -0.11433 -0.00015 0.12075 24 A8 0.02663 0.01642 0.00000 0.15035 25 A9 0.01849 0.01803 0.00015 0.15045 26 A10 -0.01609 0.02970 0.00000 0.15663 27 A11 -0.03996 -0.01123 0.00000 0.19099 28 A12 0.02073 0.01433 0.00221 0.23155 29 A13 -0.07799 -0.11433 -0.00010 0.34435 30 A14 -0.03996 -0.01123 0.00000 0.34437 31 A15 -0.01609 0.02970 0.00000 0.34437 32 A16 0.01849 0.01803 0.00000 0.34442 33 A17 0.02663 0.01642 0.00000 0.34442 34 A18 0.02073 0.01433 0.00010 0.34442 35 A19 -0.00620 0.07000 -0.00015 0.34442 36 A20 0.00479 -0.03797 0.00018 0.34469 37 A21 -0.00669 -0.02694 0.00000 0.34595 38 A22 -0.00678 -0.02052 -0.00047 0.34818 39 A23 -0.04018 -0.03289 0.00000 0.38650 40 A24 -0.01709 -0.00923 -0.00071 0.39854 41 A25 0.14449 0.10095 0.00000 0.40626 42 A26 0.02341 0.03177 -0.00007 0.44588 43 A27 -0.03624 -0.00138 0.000001000.00000 44 A28 0.14449 0.10095 0.000001000.00000 45 A29 -0.03624 -0.00138 0.000001000.00000 46 A30 0.02341 0.03177 0.000001000.00000 47 D1 0.10506 0.12945 0.000001000.00000 48 D2 0.12962 0.12189 0.000001000.00000 49 D3 -0.04768 -0.01795 0.000001000.00000 50 D4 -0.02312 -0.02551 0.000001000.00000 51 D5 0.12199 0.07722 0.000001000.00000 52 D6 0.18453 0.11309 0.000001000.00000 53 D7 0.03461 0.00231 0.000001000.00000 54 D8 0.09520 0.08691 0.000001000.00000 55 D9 0.15774 0.12278 0.000001000.00000 56 D10 0.00782 0.01199 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00296 -0.00105 0.000001000.00000 59 D13 0.00765 0.01440 0.000001000.00000 60 D14 -0.00765 -0.01440 0.000001000.00000 61 D15 -0.01061 -0.01545 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00296 0.00105 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01061 0.01545 0.000001000.00000 66 D20 -0.12199 -0.07722 0.000001000.00000 67 D21 -0.09520 -0.08691 0.000001000.00000 68 D22 -0.03461 -0.00231 0.000001000.00000 69 D23 -0.00782 -0.01199 0.000001000.00000 70 D24 -0.18453 -0.11309 0.000001000.00000 71 D25 -0.15774 -0.12278 0.000001000.00000 72 D26 0.04768 0.01795 0.000001000.00000 73 D27 -0.10506 -0.12945 0.000001000.00000 74 D28 0.02312 0.02551 0.000001000.00000 75 D29 -0.12962 -0.12189 0.000001000.00000 76 D30 -0.00757 0.03377 0.000001000.00000 77 D31 0.01699 0.02622 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00211 0.00879 0.000001000.00000 80 D34 0.02099 0.01552 0.000001000.00000 81 D35 -0.02099 -0.01552 0.000001000.00000 82 D36 -0.02310 -0.00673 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00211 -0.00879 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02310 0.00673 0.000001000.00000 87 D41 0.00757 -0.03377 0.000001000.00000 88 D42 -0.01699 -0.02622 0.000001000.00000 RFO step: Lambda0=8.871394152D-05 Lambda=-7.13488308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01631729 RMS(Int)= 0.00024123 Iteration 2 RMS(Cart)= 0.00031742 RMS(Int)= 0.00011426 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60148 -0.00061 0.00000 0.00423 0.00423 2.60570 R2 2.02849 0.00000 0.00000 0.00077 0.00077 2.02926 R3 2.02897 0.00001 0.00000 0.00035 0.00035 2.02932 R4 2.61310 0.00082 0.00000 0.00269 0.00269 2.61579 R5 2.03391 -0.00018 0.00000 -0.00077 -0.00077 2.03314 R6 4.08077 -0.00238 0.00000 -0.03020 -0.03019 4.05058 R7 2.02847 0.00008 0.00000 0.00094 0.00094 2.02941 R8 2.02900 0.00018 0.00000 0.00113 0.00113 2.03013 R9 2.61310 0.00082 0.00000 0.00269 0.00269 2.61579 R10 2.02900 0.00018 0.00000 0.00113 0.00113 2.03013 R11 2.02847 0.00008 0.00000 0.00094 0.00094 2.02941 R12 2.60148 -0.00061 0.00000 0.00423 0.00423 2.60570 R13 2.03391 -0.00018 0.00000 -0.00077 -0.00077 2.03314 R14 2.02897 0.00001 0.00000 0.00035 0.00035 2.02932 R15 2.02849 0.00000 0.00000 0.00077 0.00077 2.02926 R16 4.12550 0.00151 0.00000 -0.06503 -0.06504 4.06046 A1 2.09809 0.00004 0.00000 -0.00572 -0.00599 2.09210 A2 2.07827 0.00000 0.00000 -0.00391 -0.00414 2.07413 A3 2.00928 -0.00010 0.00000 -0.00717 -0.00736 2.00192 A4 2.12150 0.00086 0.00000 0.00438 0.00427 2.12576 A5 2.05419 -0.00041 0.00000 -0.00219 -0.00215 2.05205 A6 2.05286 -0.00054 0.00000 -0.00471 -0.00468 2.04818 A7 1.79224 0.00041 0.00000 0.01220 0.01200 1.80424 A8 2.09417 -0.00020 0.00000 -0.00820 -0.00832 2.08585 A9 2.07351 -0.00015 0.00000 -0.00247 -0.00276 2.07074 A10 1.76181 0.00002 0.00000 0.00496 0.00510 1.76691 A11 1.58561 0.00069 0.00000 0.01829 0.01834 1.60395 A12 2.00841 -0.00019 0.00000 -0.00634 -0.00657 2.00183 A13 1.79224 0.00041 0.00000 0.01220 0.01200 1.80424 A14 1.58561 0.00069 0.00000 0.01829 0.01834 1.60395 A15 1.76181 0.00002 0.00000 0.00496 0.00510 1.76691 A16 2.07351 -0.00015 0.00000 -0.00247 -0.00276 2.07074 A17 2.09417 -0.00020 0.00000 -0.00820 -0.00832 2.08585 A18 2.00841 -0.00019 0.00000 -0.00634 -0.00657 2.00183 A19 2.12150 0.00086 0.00000 0.00438 0.00427 2.12576 A20 2.05286 -0.00054 0.00000 -0.00471 -0.00468 2.04818 A21 2.05419 -0.00041 0.00000 -0.00219 -0.00215 2.05205 A22 2.07827 0.00000 0.00000 -0.00391 -0.00414 2.07413 A23 2.09809 0.00004 0.00000 -0.00572 -0.00599 2.09210 A24 2.00928 -0.00010 0.00000 -0.00717 -0.00736 2.00192 A25 1.78444 -0.00023 0.00000 0.01897 0.01877 1.80322 A26 1.76270 0.00003 0.00000 0.01000 0.01013 1.77283 A27 1.57207 0.00035 0.00000 0.00643 0.00649 1.57856 A28 1.78444 -0.00023 0.00000 0.01897 0.01877 1.80322 A29 1.57207 0.00035 0.00000 0.00643 0.00649 1.57856 A30 1.76270 0.00003 0.00000 0.01000 0.01013 1.77283 D1 3.09326 -0.00089 0.00000 -0.00906 -0.00921 3.08406 D2 0.30913 -0.00048 0.00000 -0.00012 -0.00021 0.30892 D3 -0.53065 -0.00106 0.00000 -0.04985 -0.04981 -0.58046 D4 2.96840 -0.00066 0.00000 -0.04091 -0.04081 2.92759 D5 -1.16659 0.00046 0.00000 0.03581 0.03584 -1.13076 D6 -3.09987 0.00024 0.00000 0.02484 0.02496 -3.07491 D7 0.54579 0.00147 0.00000 0.06383 0.06376 0.60955 D8 1.61780 0.00008 0.00000 0.02736 0.02735 1.64515 D9 -0.31547 -0.00014 0.00000 0.01639 0.01648 -0.29900 D10 -2.95300 0.00109 0.00000 0.05538 0.05528 -2.89772 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09122 0.00009 0.00000 0.00413 0.00421 2.09543 D13 -2.17164 0.00005 0.00000 0.00223 0.00229 -2.16936 D14 2.17164 -0.00005 0.00000 -0.00223 -0.00229 2.16936 D15 -2.02032 0.00004 0.00000 0.00190 0.00193 -2.01839 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09122 -0.00009 0.00000 -0.00413 -0.00421 -2.09543 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02032 -0.00004 0.00000 -0.00190 -0.00193 2.01839 D20 1.16659 -0.00046 0.00000 -0.03581 -0.03584 1.13076 D21 -1.61780 -0.00008 0.00000 -0.02736 -0.02735 -1.64515 D22 -0.54579 -0.00147 0.00000 -0.06383 -0.06376 -0.60955 D23 2.95300 -0.00109 0.00000 -0.05538 -0.05528 2.89772 D24 3.09987 -0.00024 0.00000 -0.02484 -0.02496 3.07491 D25 0.31547 0.00014 0.00000 -0.01639 -0.01648 0.29900 D26 0.53065 0.00106 0.00000 0.04985 0.04981 0.58046 D27 -3.09326 0.00089 0.00000 0.00906 0.00921 -3.08406 D28 -2.96840 0.00066 0.00000 0.04091 0.04081 -2.92759 D29 -0.30913 0.00048 0.00000 0.00012 0.00021 -0.30892 D30 1.16258 -0.00078 0.00000 -0.03225 -0.03234 1.13024 D31 -1.62155 -0.00038 0.00000 -0.02331 -0.02335 -1.64490 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09158 -0.00006 0.00000 0.00003 0.00003 -2.09155 D34 2.17327 -0.00004 0.00000 0.00502 0.00510 2.17837 D35 -2.17327 0.00004 0.00000 -0.00502 -0.00510 -2.17837 D36 2.01834 -0.00002 0.00000 -0.00499 -0.00507 2.01327 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09158 0.00006 0.00000 -0.00003 -0.00003 2.09155 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01834 0.00002 0.00000 0.00499 0.00507 -2.01327 D41 -1.16258 0.00078 0.00000 0.03225 0.03234 -1.13024 D42 1.62155 0.00038 0.00000 0.02331 0.02335 1.64490 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.072621 0.001800 NO RMS Displacement 0.016346 0.001200 NO Predicted change in Energy=-3.259329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087636 -0.567620 0.220105 2 6 0 0.094941 0.344622 1.237841 3 6 0 1.188465 0.283826 2.084346 4 6 0 0.906787 -1.568206 3.126035 5 6 0 -0.270897 -2.060760 2.590765 6 6 0 -0.370002 -2.424169 1.264335 7 1 0 -0.973777 -0.523711 -0.384832 8 1 0 -0.769317 0.883426 1.584668 9 1 0 -1.183363 -1.838915 3.115869 10 1 0 0.491052 -2.839781 0.775406 11 1 0 -1.312775 -2.752619 0.868834 12 1 0 0.775610 -0.968822 -0.276928 13 1 0 1.262910 0.975070 2.902845 14 1 0 2.131004 -0.042684 1.685441 15 1 0 1.839967 -1.956246 2.761737 16 1 0 0.926232 -1.238586 4.147932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378879 0.000000 3 C 2.414288 1.384219 0.000000 4 C 3.230244 2.807719 2.143474 0.000000 5 C 2.807682 2.783901 2.807719 1.384219 0.000000 6 C 2.148702 2.807682 3.230244 2.414288 1.378879 7 H 1.073836 2.128199 3.379978 4.117484 3.422096 8 H 2.105293 1.075891 2.107632 3.345988 3.151013 9 H 3.346977 3.151013 3.345988 2.107632 1.075891 10 H 2.409554 3.242094 3.457835 2.704661 2.117302 11 H 2.587670 3.422096 4.117484 3.379978 2.128199 12 H 1.073870 2.117302 2.704661 3.457835 3.242094 13 H 3.376531 2.129285 1.073918 2.577768 3.415585 14 H 2.710190 2.120355 1.074297 2.429246 3.265176 15 H 3.479056 3.265176 2.429246 1.074297 2.120355 16 H 4.111684 3.415585 2.577768 1.073918 2.129285 6 7 8 9 10 6 C 0.000000 7 H 2.587670 0.000000 8 H 3.346977 2.429150 0.000000 9 H 2.105293 3.745476 3.150738 0.000000 10 H 1.073870 2.975913 4.013191 3.046828 0.000000 11 H 1.073836 2.579657 3.745476 2.429150 1.808347 12 H 2.409554 1.808347 3.046828 4.013191 2.165379 13 H 4.111684 4.249463 2.424033 3.734721 4.435633 14 H 3.479056 3.762590 3.046260 4.032071 3.367692 15 H 2.710190 4.457602 4.032071 3.046260 2.558460 16 H 3.376531 4.966591 3.734721 2.424033 3.758608 11 12 13 14 15 11 H 0.000000 12 H 2.975913 0.000000 13 H 4.966591 3.758608 0.000000 14 H 4.457602 2.558460 1.808724 0.000000 15 H 3.762590 3.367692 2.990906 2.214687 0.000000 16 H 4.249463 4.435633 2.562004 2.990906 1.808724 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177788 -1.206443 1.074351 2 6 0 0.413633 -0.002011 1.391951 3 6 0 -0.177788 1.207844 1.071737 4 6 0 -0.177788 1.207844 -1.071737 5 6 0 0.413633 -0.002011 -1.391951 6 6 0 -0.177788 -1.206443 -1.074351 7 1 0 0.332803 -2.126220 1.289829 8 1 0 1.473773 -0.000797 1.575369 9 1 0 1.473773 -0.000797 -1.575369 10 1 0 -1.249407 -1.275441 -1.082690 11 1 0 0.332803 -2.126220 -1.289829 12 1 0 -1.249407 -1.275441 1.082690 13 1 0 0.343359 2.123220 1.281002 14 1 0 -1.248868 1.282900 1.107343 15 1 0 -1.248868 1.282900 -1.107343 16 1 0 0.343359 2.123220 -1.281002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5330496 3.7431730 2.3725850 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6374823479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602752110 A.U. after 11 cycles Convg = 0.6124D-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 0.000894734 0.001487250 -0.000891522 2 6 0.000289707 0.000243461 0.000472914 3 6 -0.000837335 -0.002222241 0.000405946 4 6 -0.000251918 0.001626866 -0.001759012 5 6 0.000284818 0.000211316 0.000490994 6 6 0.000412222 -0.001685263 0.000892881 7 1 -0.000372816 -0.000432732 0.000516937 8 1 -0.000436039 0.000031115 -0.000002780 9 1 -0.000428399 0.000081342 -0.000031031 10 1 -0.000035306 -0.000591947 0.000146367 11 1 -0.000195644 0.000732173 -0.000138272 12 1 0.000119033 0.000422831 -0.000424402 13 1 0.000073606 -0.000038993 0.000037598 14 1 0.000123552 -0.000447727 0.000423601 15 1 0.000275064 0.000548463 -0.000136713 16 1 0.000084721 0.000034087 -0.000003507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222241 RMS 0.000693408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002413337 RMS 0.000390662 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 11 12 13 Eigenvalues --- -0.09302 0.00584 0.01402 0.01536 0.01981 Eigenvalues --- 0.02332 0.04052 0.04835 0.05250 0.05844 Eigenvalues --- 0.06290 0.06440 0.06559 0.06599 0.07288 Eigenvalues --- 0.07831 0.07934 0.08203 0.08278 0.08709 Eigenvalues --- 0.08710 0.09837 0.12191 0.15009 0.15012 Eigenvalues --- 0.15892 0.19255 0.23141 0.34435 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34442 0.34442 Eigenvalues --- 0.34469 0.34595 0.34827 0.38638 0.39856 Eigenvalues --- 0.40672 0.445981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.08962 0.00050 -0.00080 -0.11016 -0.01971 R6 R7 R8 R9 R10 1 0.76082 -0.00108 -0.00137 -0.11016 -0.00137 R11 R12 R13 R14 R15 1 -0.00108 0.08962 -0.01971 -0.00080 0.00050 R16 A1 A2 A3 A4 1 -0.41221 -0.03101 -0.01963 -0.00570 0.07054 A5 A6 A7 A8 A9 1 -0.02665 -0.03689 -0.12549 0.02296 0.02254 A10 A11 A12 A13 A14 1 0.02590 -0.02098 0.01992 -0.12549 -0.02098 A15 A16 A17 A18 A19 1 0.02590 0.02254 0.02296 0.01992 0.07054 A20 A21 A22 A23 A24 1 -0.03689 -0.02665 -0.01963 -0.03101 -0.00570 A25 A26 A27 A28 A29 1 0.08717 0.02594 -0.00402 0.08717 -0.00402 A30 D1 D2 D3 D4 1 0.02594 0.13431 0.12135 0.01424 0.00127 D5 D6 D7 D8 D9 1 0.05248 0.09728 -0.03954 0.06739 0.11219 D10 D11 D12 D13 D14 1 -0.02462 0.00000 -0.00473 0.01422 -0.01422 D15 D16 D17 D18 D19 1 -0.01895 0.00000 0.00473 0.00000 0.01895 D20 D21 D22 D23 D24 1 -0.05248 -0.06739 0.03954 0.02462 -0.09728 D25 D26 D27 D28 D29 1 -0.11219 -0.01424 -0.13431 -0.00127 -0.12135 D30 D31 D32 D33 D34 1 0.05464 0.04168 0.00000 0.00887 0.01291 D35 D36 D37 D38 D39 1 -0.01291 -0.00404 0.00000 -0.00887 0.00000 D40 D41 D42 1 0.00404 -0.05464 -0.04168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03962 0.08962 -0.00298 -0.09302 2 R2 0.00094 0.00050 0.00000 0.00584 3 R3 0.00002 -0.00080 0.00000 0.01402 4 R4 -0.04937 -0.11016 0.00018 0.01536 5 R5 -0.00210 -0.01971 0.00000 0.01981 6 R6 0.63803 0.76082 -0.00001 0.02332 7 R7 -0.00602 -0.00108 0.00000 0.04052 8 R8 -0.00504 -0.00137 -0.00067 0.04835 9 R9 -0.04937 -0.11016 0.00000 0.05250 10 R10 -0.00504 -0.00137 -0.00058 0.05844 11 R11 -0.00602 -0.00108 0.00000 0.06290 12 R12 0.03962 0.08962 0.00000 0.06440 13 R13 -0.00210 -0.01971 0.00096 0.06559 14 R14 0.00002 -0.00080 0.00000 0.06599 15 R15 0.00094 0.00050 0.00012 0.07288 16 R16 -0.53591 -0.41221 0.00000 0.07831 17 A1 -0.04318 -0.03101 -0.00006 0.07934 18 A2 -0.00913 -0.01963 0.00074 0.08203 19 A3 -0.01850 -0.00570 0.00000 0.08278 20 A4 -0.00580 0.07054 0.00000 0.08709 21 A5 -0.00625 -0.02665 -0.00069 0.08710 22 A6 0.00414 -0.03689 0.00039 0.09837 23 A7 -0.07980 -0.12549 -0.00040 0.12191 24 A8 0.02740 0.02296 0.00000 0.15009 25 A9 0.02071 0.02254 -0.00003 0.15012 26 A10 -0.01566 0.02590 0.00000 0.15892 27 A11 -0.03605 -0.02098 0.00000 0.19255 28 A12 0.02153 0.01992 -0.00028 0.23141 29 A13 -0.07980 -0.12549 -0.00004 0.34435 30 A14 -0.03605 -0.02098 0.00000 0.34437 31 A15 -0.01566 0.02590 0.00000 0.34437 32 A16 0.02071 0.02254 0.00000 0.34442 33 A17 0.02740 0.02296 0.00000 0.34442 34 A18 0.02153 0.01992 0.00008 0.34442 35 A19 -0.00580 0.07054 0.00012 0.34442 36 A20 0.00414 -0.03689 0.00006 0.34469 37 A21 -0.00625 -0.02665 0.00000 0.34595 38 A22 -0.00913 -0.01963 0.00052 0.34827 39 A23 -0.04318 -0.03101 0.00000 0.38638 40 A24 -0.01850 -0.00570 0.00076 0.39856 41 A25 0.14330 0.08717 0.00000 0.40672 42 A26 0.02510 0.02594 -0.00071 0.44598 43 A27 -0.03396 -0.00402 0.000001000.00000 44 A28 0.14330 0.08717 0.000001000.00000 45 A29 -0.03396 -0.00402 0.000001000.00000 46 A30 0.02510 0.02594 0.000001000.00000 47 D1 0.10558 0.13431 0.000001000.00000 48 D2 0.12910 0.12135 0.000001000.00000 49 D3 -0.04855 0.01424 0.000001000.00000 50 D4 -0.02504 0.00127 0.000001000.00000 51 D5 0.11956 0.05248 0.000001000.00000 52 D6 0.18192 0.09728 0.000001000.00000 53 D7 0.03622 -0.03954 0.000001000.00000 54 D8 0.09404 0.06739 0.000001000.00000 55 D9 0.15639 0.11219 0.000001000.00000 56 D10 0.01069 -0.02462 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00303 -0.00473 0.000001000.00000 59 D13 0.00851 0.01422 0.000001000.00000 60 D14 -0.00851 -0.01422 0.000001000.00000 61 D15 -0.01155 -0.01895 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00303 0.00473 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01155 0.01895 0.000001000.00000 66 D20 -0.11956 -0.05248 0.000001000.00000 67 D21 -0.09404 -0.06739 0.000001000.00000 68 D22 -0.03622 0.03954 0.000001000.00000 69 D23 -0.01069 0.02462 0.000001000.00000 70 D24 -0.18192 -0.09728 0.000001000.00000 71 D25 -0.15639 -0.11219 0.000001000.00000 72 D26 0.04855 -0.01424 0.000001000.00000 73 D27 -0.10558 -0.13431 0.000001000.00000 74 D28 0.02504 -0.00127 0.000001000.00000 75 D29 -0.12910 -0.12135 0.000001000.00000 76 D30 -0.00722 0.05464 0.000001000.00000 77 D31 0.01630 0.04168 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00184 0.00887 0.000001000.00000 80 D34 0.02231 0.01291 0.000001000.00000 81 D35 -0.02231 -0.01291 0.000001000.00000 82 D36 -0.02415 -0.00404 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00184 -0.00887 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02415 0.00404 0.000001000.00000 87 D41 0.00722 -0.05464 0.000001000.00000 88 D42 -0.01630 -0.04168 0.000001000.00000 RFO step: Lambda0=9.549433090D-05 Lambda=-4.99155000D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349393 RMS(Int)= 0.00001767 Iteration 2 RMS(Cart)= 0.00001556 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60570 -0.00017 0.00000 0.00293 0.00293 2.60863 R2 2.02926 0.00000 0.00000 -0.00001 -0.00001 2.02925 R3 2.02932 0.00013 0.00000 0.00031 0.00031 2.02964 R4 2.61579 -0.00041 0.00000 -0.00525 -0.00525 2.61055 R5 2.03314 0.00036 0.00000 0.00018 0.00018 2.03332 R6 4.05058 -0.00241 0.00000 0.02668 0.02667 4.07725 R7 2.02941 0.00001 0.00000 -0.00005 -0.00005 2.02936 R8 2.03013 0.00009 0.00000 0.00015 0.00015 2.03027 R9 2.61579 -0.00041 0.00000 -0.00525 -0.00525 2.61055 R10 2.03013 0.00009 0.00000 0.00015 0.00015 2.03027 R11 2.02941 0.00001 0.00000 -0.00005 -0.00005 2.02936 R12 2.60570 -0.00017 0.00000 0.00293 0.00293 2.60863 R13 2.03314 0.00036 0.00000 0.00018 0.00018 2.03332 R14 2.02932 0.00013 0.00000 0.00031 0.00031 2.02964 R15 2.02926 0.00000 0.00000 -0.00001 -0.00001 2.02925 R16 4.06046 0.00131 0.00000 -0.00814 -0.00814 4.05232 A1 2.09210 0.00006 0.00000 -0.00255 -0.00255 2.08955 A2 2.07413 0.00002 0.00000 0.00016 0.00015 2.07428 A3 2.00192 0.00001 0.00000 0.00013 0.00013 2.00205 A4 2.12576 -0.00034 0.00000 0.00163 0.00163 2.12740 A5 2.05205 0.00010 0.00000 -0.00120 -0.00120 2.05084 A6 2.04818 0.00020 0.00000 -0.00046 -0.00046 2.04772 A7 1.80424 0.00040 0.00000 -0.00497 -0.00497 1.79928 A8 2.08585 -0.00008 0.00000 0.00089 0.00086 2.08672 A9 2.07074 0.00025 0.00000 0.00448 0.00444 2.07518 A10 1.76691 -0.00039 0.00000 -0.00262 -0.00262 1.76429 A11 1.60395 -0.00028 0.00000 -0.00601 -0.00600 1.59795 A12 2.00183 -0.00004 0.00000 0.00181 0.00178 2.00361 A13 1.80424 0.00040 0.00000 -0.00497 -0.00497 1.79928 A14 1.60395 -0.00028 0.00000 -0.00601 -0.00600 1.59795 A15 1.76691 -0.00039 0.00000 -0.00262 -0.00262 1.76429 A16 2.07074 0.00025 0.00000 0.00448 0.00444 2.07518 A17 2.08585 -0.00008 0.00000 0.00089 0.00086 2.08672 A18 2.00183 -0.00004 0.00000 0.00181 0.00178 2.00361 A19 2.12576 -0.00034 0.00000 0.00163 0.00163 2.12740 A20 2.04818 0.00020 0.00000 -0.00046 -0.00046 2.04772 A21 2.05205 0.00010 0.00000 -0.00120 -0.00120 2.05084 A22 2.07413 0.00002 0.00000 0.00016 0.00015 2.07428 A23 2.09210 0.00006 0.00000 -0.00255 -0.00255 2.08955 A24 2.00192 0.00001 0.00000 0.00013 0.00013 2.00205 A25 1.80322 -0.00035 0.00000 0.00114 0.00114 1.80436 A26 1.77283 -0.00024 0.00000 -0.00196 -0.00197 1.77086 A27 1.57856 0.00045 0.00000 0.00581 0.00580 1.58436 A28 1.80322 -0.00035 0.00000 0.00114 0.00114 1.80436 A29 1.57856 0.00045 0.00000 0.00581 0.00580 1.58436 A30 1.77283 -0.00024 0.00000 -0.00196 -0.00197 1.77086 D1 3.08406 -0.00057 0.00000 0.00176 0.00176 3.08582 D2 0.30892 -0.00050 0.00000 0.00198 0.00198 0.31090 D3 -0.58046 -0.00037 0.00000 -0.00295 -0.00295 -0.58341 D4 2.92759 -0.00031 0.00000 -0.00273 -0.00273 2.92485 D5 -1.13076 -0.00033 0.00000 -0.00158 -0.00157 -1.13233 D6 -3.07491 -0.00008 0.00000 0.00474 0.00474 -3.07016 D7 0.60955 -0.00034 0.00000 -0.01017 -0.01019 0.59936 D8 1.64515 -0.00042 0.00000 -0.00194 -0.00194 1.64322 D9 -0.29900 -0.00017 0.00000 0.00437 0.00438 -0.29462 D10 -2.89772 -0.00043 0.00000 -0.01054 -0.01055 -2.90828 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09543 0.00025 0.00000 0.00203 0.00204 2.09747 D13 -2.16936 0.00009 0.00000 0.00212 0.00213 -2.16723 D14 2.16936 -0.00009 0.00000 -0.00212 -0.00213 2.16723 D15 -2.01839 0.00016 0.00000 -0.00009 -0.00009 -2.01848 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09543 -0.00025 0.00000 -0.00203 -0.00204 -2.09747 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01839 -0.00016 0.00000 0.00009 0.00009 2.01848 D20 1.13076 0.00033 0.00000 0.00158 0.00157 1.13233 D21 -1.64515 0.00042 0.00000 0.00194 0.00194 -1.64322 D22 -0.60955 0.00034 0.00000 0.01017 0.01019 -0.59936 D23 2.89772 0.00043 0.00000 0.01054 0.01055 2.90828 D24 3.07491 0.00008 0.00000 -0.00474 -0.00474 3.07016 D25 0.29900 0.00017 0.00000 -0.00437 -0.00438 0.29462 D26 0.58046 0.00037 0.00000 0.00295 0.00295 0.58341 D27 -3.08406 0.00057 0.00000 -0.00176 -0.00176 -3.08582 D28 -2.92759 0.00031 0.00000 0.00273 0.00273 -2.92485 D29 -0.30892 0.00050 0.00000 -0.00198 -0.00198 -0.31090 D30 1.13024 -0.00005 0.00000 0.00465 0.00465 1.13489 D31 -1.64490 0.00002 0.00000 0.00487 0.00486 -1.64004 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09155 -0.00009 0.00000 -0.00194 -0.00194 -2.09349 D34 2.17837 -0.00018 0.00000 -0.00320 -0.00320 2.17517 D35 -2.17837 0.00018 0.00000 0.00320 0.00320 -2.17517 D36 2.01327 0.00009 0.00000 0.00126 0.00126 2.01453 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09155 0.00009 0.00000 0.00194 0.00194 2.09349 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01327 -0.00009 0.00000 -0.00126 -0.00126 -2.01453 D41 -1.13024 0.00005 0.00000 -0.00465 -0.00465 -1.13489 D42 1.64490 -0.00002 0.00000 -0.00487 -0.00486 1.64004 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.011930 0.001800 NO RMS Displacement 0.003496 0.001200 NO Predicted change in Energy= 2.273008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087072 -0.570006 0.220449 2 6 0 0.095958 0.344399 1.238262 3 6 0 1.189532 0.289709 2.080572 4 6 0 0.905998 -1.574519 3.129121 5 6 0 -0.269811 -2.060527 2.590930 6 6 0 -0.368871 -2.422833 1.262584 7 1 0 -0.975480 -0.526273 -0.381159 8 1 0 -0.769838 0.879681 1.587004 9 1 0 -1.182717 -1.834988 3.113890 10 1 0 0.490189 -2.844576 0.775036 11 1 0 -1.313368 -2.747884 0.868402 12 1 0 0.775817 -0.966572 -0.281261 13 1 0 1.261481 0.979113 2.900810 14 1 0 2.132455 -0.041650 1.686394 15 1 0 1.841255 -1.956285 2.763295 16 1 0 0.923673 -1.241964 4.150071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380427 0.000000 3 C 2.414309 1.381442 0.000000 4 C 3.233513 2.813140 2.157590 0.000000 5 C 2.806105 2.783373 2.813140 1.381442 0.000000 6 C 2.144394 2.806105 3.233513 2.414309 1.380427 7 H 1.073831 2.128044 3.378346 4.118354 3.418364 8 H 2.106000 1.075989 2.104948 3.348082 3.146858 9 H 3.342547 3.146858 3.348082 2.104948 1.075989 10 H 2.411320 3.246468 3.466591 2.706965 2.118916 11 H 2.582015 3.418364 4.118354 3.378346 2.128044 12 H 1.074037 2.118916 2.706965 3.466591 3.246468 13 H 3.376788 2.127292 1.073892 2.588345 3.417644 14 H 2.711910 2.120655 1.074374 2.436256 3.265721 15 H 3.479408 3.265721 2.436256 1.074374 2.120655 16 H 4.112793 3.417644 2.588345 1.073892 2.127292 6 7 8 9 10 6 C 0.000000 7 H 2.582015 0.000000 8 H 3.342547 2.427481 0.000000 9 H 2.106000 3.737786 3.141859 0.000000 10 H 1.074037 2.976490 4.014605 3.047642 0.000000 11 H 1.073831 2.571211 3.737786 2.427481 1.808558 12 H 2.411320 1.808558 3.047642 4.014605 2.173533 13 H 4.112793 4.247528 2.421204 3.733453 4.442342 14 H 3.479408 3.764159 3.046644 4.030406 3.374020 15 H 2.711910 4.457187 4.030406 3.046644 2.562736 16 H 3.376788 4.964981 3.733453 2.421204 3.761268 11 12 13 14 15 11 H 0.000000 12 H 2.976490 0.000000 13 H 4.964981 3.761268 0.000000 14 H 4.457187 2.562736 1.809795 0.000000 15 H 3.764159 3.374020 2.995265 2.215929 0.000000 16 H 4.247528 4.442342 2.570593 2.995265 1.809795 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690388 -1.005746 1.072197 2 6 0 0.370799 -0.182710 1.391686 3 6 0 0.370799 1.162830 1.078795 4 6 0 0.370799 1.162830 -1.078795 5 6 0 0.370799 -0.182710 -1.391686 6 6 0 -0.690388 -1.005746 -1.072197 7 1 0 -0.632220 -2.056549 1.285606 8 1 0 1.324214 -0.648139 1.570930 9 1 0 1.324214 -0.648139 -1.570930 10 1 0 -1.684322 -0.599007 -1.086766 11 1 0 -0.632220 -2.056549 -1.285606 12 1 0 -1.684322 -0.599007 1.086766 13 1 0 1.242696 1.754775 1.285297 14 1 0 -0.557637 1.702677 1.107964 15 1 0 -0.557637 1.702677 -1.107964 16 1 0 1.242696 1.754775 -1.285297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322867 3.7365105 2.3699727 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5711551811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602744205 A.U. after 13 cycles Convg = 0.3359D-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 0.000170258 -0.001496761 -0.000361317 2 6 0.000876477 0.000808465 0.001591801 3 6 -0.000800184 -0.000413235 -0.000672980 4 6 -0.000764664 -0.000179692 -0.000804338 5 6 0.000865929 0.000739110 0.001630810 6 6 0.000458125 0.000395960 -0.001425892 7 1 -0.000223841 -0.000314788 0.000253188 8 1 -0.000363432 0.000103171 -0.000101130 9 1 -0.000387225 -0.000053272 -0.000013137 10 1 -0.000100371 -0.000744896 0.000301203 11 1 -0.000112286 0.000418685 -0.000159359 12 1 0.000110726 0.000643058 -0.000479462 13 1 0.000140960 -0.000199380 0.000117074 14 1 -0.000133222 -0.000591868 0.000474767 15 1 0.000066427 0.000720820 -0.000263564 16 1 0.000196322 0.000164625 -0.000087663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630810 RMS 0.000622768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001099761 RMS 0.000338274 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 --- -0.07706 0.00583 0.01348 0.01406 0.01905 Eigenvalues --- 0.01981 0.02383 0.04048 0.05256 0.05820 Eigenvalues --- 0.06148 0.06293 0.06429 0.06585 0.07345 Eigenvalues --- 0.07836 0.07852 0.07964 0.08274 0.08601 Eigenvalues --- 0.08700 0.09758 0.12084 0.15010 0.15017 Eigenvalues --- 0.15860 0.19249 0.23124 0.34435 0.34437 Eigenvalues --- 0.34437 0.34438 0.34442 0.34442 0.34446 Eigenvalues --- 0.34471 0.34595 0.34758 0.38643 0.39443 Eigenvalues --- 0.40676 0.446131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.13575 0.00212 0.00271 -0.14958 -0.00652 R6 R7 R8 R9 R10 1 0.63721 -0.00227 -0.00678 -0.14958 -0.00678 R11 R12 R13 R14 R15 1 -0.00227 0.13575 -0.00652 0.00271 0.00212 R16 A1 A2 A3 A4 1 -0.52126 -0.03396 -0.03243 -0.01135 0.04645 A5 A6 A7 A8 A9 1 -0.02715 -0.01528 -0.11310 0.03805 0.04286 A10 A11 A12 A13 A14 1 0.00179 -0.07760 0.01566 -0.11310 -0.07760 A15 A16 A17 A18 A19 1 0.00179 0.04286 0.03805 0.01566 0.04645 A20 A21 A22 A23 A24 1 -0.01528 -0.02715 -0.03243 -0.03396 -0.01135 A25 A26 A27 A28 A29 1 0.08919 -0.00227 0.06606 0.08919 0.06606 A30 D1 D2 D3 D4 1 -0.00227 0.09440 0.08590 -0.07037 -0.07887 D5 D6 D7 D8 D9 1 0.05130 0.11015 -0.09444 0.05740 0.11624 D10 D11 D12 D13 D14 1 -0.08834 0.00000 0.00363 0.00205 -0.00205 D15 D16 D17 D18 D19 1 0.00158 0.00000 -0.00363 0.00000 -0.00158 D20 D21 D22 D23 D24 1 -0.05130 -0.05740 0.09444 0.08834 -0.11015 D25 D26 D27 D28 D29 1 -0.11624 0.07037 -0.09440 0.07887 -0.08590 D30 D31 D32 D33 D34 1 0.05037 0.04186 0.00000 0.00143 -0.00193 D35 D36 D37 D38 D39 1 0.00193 0.00336 0.00000 -0.00143 0.00000 D40 D41 D42 1 -0.00336 -0.05037 -0.04186 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03988 0.13575 0.00041 -0.07706 2 R2 0.00102 0.00212 0.00000 0.00583 3 R3 0.00012 0.00271 -0.00191 0.01348 4 R4 -0.04947 -0.14958 0.00000 0.01406 5 R5 -0.00201 -0.00652 -0.00074 0.01905 6 R6 0.64198 0.63721 0.00000 0.01981 7 R7 -0.00592 -0.00227 -0.00038 0.02383 8 R8 -0.00493 -0.00678 0.00000 0.04048 9 R9 -0.04947 -0.14958 0.00000 0.05256 10 R10 -0.00493 -0.00678 0.00016 0.05820 11 R11 -0.00592 -0.00227 0.00036 0.06148 12 R12 0.03988 0.13575 0.00000 0.06293 13 R13 -0.00201 -0.00652 0.00000 0.06429 14 R14 0.00012 0.00271 0.00000 0.06585 15 R15 0.00102 0.00212 -0.00030 0.07345 16 R16 -0.53402 -0.52126 0.00000 0.07836 17 A1 -0.04315 -0.03396 0.00057 0.07852 18 A2 -0.00981 -0.03243 0.00005 0.07964 19 A3 -0.01866 -0.01135 0.00000 0.08274 20 A4 -0.00558 0.04645 -0.00045 0.08601 21 A5 -0.00620 -0.02715 0.00000 0.08700 22 A6 0.00415 -0.01528 0.00028 0.09758 23 A7 -0.08100 -0.11310 0.00058 0.12084 24 A8 0.02673 0.03805 0.00000 0.15010 25 A9 0.02009 0.04286 -0.00014 0.15017 26 A10 -0.01538 0.00179 0.00000 0.15860 27 A11 -0.03532 -0.07760 0.00000 0.19249 28 A12 0.02108 0.01566 -0.00072 0.23124 29 A13 -0.08100 -0.11310 -0.00010 0.34435 30 A14 -0.03532 -0.07760 0.00000 0.34437 31 A15 -0.01538 0.00179 0.00000 0.34437 32 A16 0.02009 0.04286 0.00014 0.34438 33 A17 0.02673 0.03805 0.00000 0.34442 34 A18 0.02108 0.01566 0.00000 0.34442 35 A19 -0.00558 0.04645 -0.00012 0.34446 36 A20 0.00415 -0.01528 -0.00010 0.34471 37 A21 -0.00620 -0.02715 0.00000 0.34595 38 A22 -0.00981 -0.03243 0.00050 0.34758 39 A23 -0.04315 -0.03396 0.00000 0.38643 40 A24 -0.01866 -0.01135 0.00187 0.39443 41 A25 0.14249 0.08919 0.00000 0.40676 42 A26 0.02532 -0.00227 0.00005 0.44613 43 A27 -0.03284 0.06606 0.000001000.00000 44 A28 0.14249 0.08919 0.000001000.00000 45 A29 -0.03284 0.06606 0.000001000.00000 46 A30 0.02532 -0.00227 0.000001000.00000 47 D1 0.10673 0.09440 0.000001000.00000 48 D2 0.12938 0.08590 0.000001000.00000 49 D3 -0.04741 -0.07037 0.000001000.00000 50 D4 -0.02476 -0.07887 0.000001000.00000 51 D5 0.11757 0.05130 0.000001000.00000 52 D6 0.18063 0.11015 0.000001000.00000 53 D7 0.03380 -0.09444 0.000001000.00000 54 D8 0.09291 0.05740 0.000001000.00000 55 D9 0.15596 0.11624 0.000001000.00000 56 D10 0.00914 -0.08834 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00266 0.00363 0.000001000.00000 59 D13 0.00894 0.00205 0.000001000.00000 60 D14 -0.00894 -0.00205 0.000001000.00000 61 D15 -0.01159 0.00158 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00266 -0.00363 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01159 -0.00158 0.000001000.00000 66 D20 -0.11757 -0.05130 0.000001000.00000 67 D21 -0.09291 -0.05740 0.000001000.00000 68 D22 -0.03380 0.09444 0.000001000.00000 69 D23 -0.00914 0.08834 0.000001000.00000 70 D24 -0.18063 -0.11015 0.000001000.00000 71 D25 -0.15596 -0.11624 0.000001000.00000 72 D26 0.04741 0.07037 0.000001000.00000 73 D27 -0.10673 -0.09440 0.000001000.00000 74 D28 0.02476 0.07887 0.000001000.00000 75 D29 -0.12938 -0.08590 0.000001000.00000 76 D30 -0.00515 0.05037 0.000001000.00000 77 D31 0.01750 0.04186 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00229 0.00143 0.000001000.00000 80 D34 0.02162 -0.00193 0.000001000.00000 81 D35 -0.02162 0.00193 0.000001000.00000 82 D36 -0.02391 0.00336 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00229 -0.00143 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02391 -0.00336 0.000001000.00000 87 D41 0.00515 -0.05037 0.000001000.00000 88 D42 -0.01750 -0.04186 0.000001000.00000 RFO step: Lambda0=2.134088790D-06 Lambda=-3.25382708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01818811 RMS(Int)= 0.00024442 Iteration 2 RMS(Cart)= 0.00021249 RMS(Int)= 0.00007360 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60863 0.00106 0.00000 0.00326 0.00326 2.61189 R2 2.02925 0.00003 0.00000 0.00035 0.00035 2.02959 R3 2.02964 0.00008 0.00000 0.00071 0.00071 2.03035 R4 2.61055 -0.00088 0.00000 -0.00100 -0.00101 2.60954 R5 2.03332 0.00031 0.00000 0.00272 0.00272 2.03605 R6 4.07725 -0.00110 0.00000 -0.05149 -0.05151 4.02574 R7 2.02936 -0.00003 0.00000 0.00006 0.00006 2.02942 R8 2.03027 -0.00011 0.00000 -0.00043 -0.00043 2.02984 R9 2.61055 -0.00088 0.00000 -0.00100 -0.00101 2.60954 R10 2.03027 -0.00011 0.00000 -0.00043 -0.00043 2.02984 R11 2.02936 -0.00003 0.00000 0.00006 0.00006 2.02942 R12 2.60863 0.00106 0.00000 0.00326 0.00326 2.61189 R13 2.03332 0.00031 0.00000 0.00272 0.00272 2.03605 R14 2.02964 0.00008 0.00000 0.00071 0.00071 2.03035 R15 2.02925 0.00003 0.00000 0.00035 0.00035 2.02959 R16 4.05232 -0.00059 0.00000 -0.01170 -0.01168 4.04063 A1 2.08955 0.00007 0.00000 -0.01074 -0.01086 2.07869 A2 2.07428 -0.00012 0.00000 0.00366 0.00345 2.07773 A3 2.00205 -0.00003 0.00000 -0.00202 -0.00194 2.00011 A4 2.12740 -0.00040 0.00000 -0.00659 -0.00658 2.12081 A5 2.05084 0.00009 0.00000 -0.00184 -0.00184 2.04900 A6 2.04772 0.00029 0.00000 0.00556 0.00552 2.05324 A7 1.79928 0.00019 0.00000 0.00707 0.00709 1.80636 A8 2.08672 0.00011 0.00000 0.00150 0.00147 2.08818 A9 2.07518 0.00019 0.00000 0.00936 0.00932 2.08450 A10 1.76429 -0.00033 0.00000 -0.00948 -0.00950 1.75480 A11 1.59795 -0.00040 0.00000 -0.02338 -0.02335 1.57460 A12 2.00361 -0.00004 0.00000 0.00174 0.00147 2.00508 A13 1.79928 0.00019 0.00000 0.00707 0.00709 1.80636 A14 1.59795 -0.00040 0.00000 -0.02338 -0.02335 1.57460 A15 1.76429 -0.00033 0.00000 -0.00948 -0.00950 1.75480 A16 2.07518 0.00019 0.00000 0.00936 0.00932 2.08450 A17 2.08672 0.00011 0.00000 0.00150 0.00147 2.08818 A18 2.00361 -0.00004 0.00000 0.00174 0.00147 2.00508 A19 2.12740 -0.00040 0.00000 -0.00659 -0.00658 2.12081 A20 2.04772 0.00029 0.00000 0.00556 0.00552 2.05324 A21 2.05084 0.00009 0.00000 -0.00184 -0.00184 2.04900 A22 2.07428 -0.00012 0.00000 0.00366 0.00345 2.07773 A23 2.08955 0.00007 0.00000 -0.01074 -0.01086 2.07869 A24 2.00205 -0.00003 0.00000 -0.00202 -0.00194 2.00011 A25 1.80436 -0.00009 0.00000 -0.00114 -0.00114 1.80322 A26 1.77086 -0.00025 0.00000 -0.01319 -0.01329 1.75757 A27 1.58436 0.00052 0.00000 0.03494 0.03484 1.61920 A28 1.80436 -0.00009 0.00000 -0.00114 -0.00114 1.80322 A29 1.58436 0.00052 0.00000 0.03494 0.03484 1.61920 A30 1.77086 -0.00025 0.00000 -0.01319 -0.01329 1.75757 D1 3.08582 -0.00029 0.00000 -0.02714 -0.02709 3.05873 D2 0.31090 -0.00029 0.00000 -0.01950 -0.01948 0.29141 D3 -0.58341 -0.00048 0.00000 -0.04660 -0.04661 -0.63002 D4 2.92485 -0.00049 0.00000 -0.03896 -0.03901 2.88585 D5 -1.13233 -0.00018 0.00000 0.00053 0.00051 -1.13182 D6 -3.07016 0.00005 0.00000 0.00666 0.00668 -3.06349 D7 0.59936 -0.00048 0.00000 -0.01997 -0.02000 0.57936 D8 1.64322 -0.00022 0.00000 -0.00856 -0.00859 1.63463 D9 -0.29462 0.00001 0.00000 -0.00243 -0.00242 -0.29704 D10 -2.90828 -0.00052 0.00000 -0.02906 -0.02910 -2.93738 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09747 0.00011 0.00000 0.00426 0.00419 2.10166 D13 -2.16723 -0.00006 0.00000 -0.00052 -0.00044 -2.16767 D14 2.16723 0.00006 0.00000 0.00052 0.00044 2.16767 D15 -2.01848 0.00017 0.00000 0.00478 0.00464 -2.01385 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09747 -0.00011 0.00000 -0.00426 -0.00419 -2.10166 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01848 -0.00017 0.00000 -0.00478 -0.00464 2.01385 D20 1.13233 0.00018 0.00000 -0.00053 -0.00051 1.13182 D21 -1.64322 0.00022 0.00000 0.00856 0.00859 -1.63463 D22 -0.59936 0.00048 0.00000 0.01997 0.02000 -0.57936 D23 2.90828 0.00052 0.00000 0.02906 0.02910 2.93738 D24 3.07016 -0.00005 0.00000 -0.00666 -0.00668 3.06349 D25 0.29462 -0.00001 0.00000 0.00243 0.00242 0.29704 D26 0.58341 0.00048 0.00000 0.04660 0.04661 0.63002 D27 -3.08582 0.00029 0.00000 0.02714 0.02709 -3.05873 D28 -2.92485 0.00049 0.00000 0.03896 0.03901 -2.88585 D29 -0.31090 0.00029 0.00000 0.01950 0.01948 -0.29141 D30 1.13489 0.00004 0.00000 -0.00465 -0.00466 1.13022 D31 -1.64004 0.00004 0.00000 0.00299 0.00294 -1.63709 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09349 0.00000 0.00000 -0.01349 -0.01361 -2.10710 D34 2.17517 -0.00006 0.00000 -0.01802 -0.01799 2.15718 D35 -2.17517 0.00006 0.00000 0.01802 0.01799 -2.15718 D36 2.01453 0.00006 0.00000 0.00452 0.00439 2.01891 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09349 0.00000 0.00000 0.01349 0.01361 2.10710 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01453 -0.00006 0.00000 -0.00452 -0.00439 -2.01891 D41 -1.13489 -0.00004 0.00000 0.00465 0.00466 -1.13022 D42 1.64004 -0.00004 0.00000 -0.00299 -0.00294 1.63709 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.065717 0.001800 NO RMS Displacement 0.018169 0.001200 NO Predicted change in Energy=-1.658364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080976 -0.574250 0.220912 2 6 0 0.096327 0.341112 1.241216 3 6 0 1.186498 0.277701 2.086447 4 6 0 0.906546 -1.562975 3.121748 5 6 0 -0.268331 -2.056509 2.589775 6 6 0 -0.361963 -2.421735 1.260043 7 1 0 -0.980494 -0.535992 -0.364674 8 1 0 -0.774728 0.872107 1.587857 9 1 0 -1.185609 -1.829427 3.107354 10 1 0 0.485733 -2.878751 0.783692 11 1 0 -1.313897 -2.728109 0.868298 12 1 0 0.780383 -0.941439 -0.305964 13 1 0 1.257925 0.959298 2.913269 14 1 0 2.128241 -0.073773 1.707802 15 1 0 1.847216 -1.921509 2.747074 16 1 0 0.926331 -1.220923 4.139550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382152 0.000000 3 C 2.410919 1.380908 0.000000 4 C 3.219880 2.796141 2.130331 0.000000 5 C 2.800661 2.774919 2.796141 1.380908 0.000000 6 C 2.138211 2.800661 3.219880 2.410919 1.382152 7 H 1.074014 2.123143 3.371341 4.095211 3.398223 8 H 2.107553 1.077429 2.109103 3.333036 3.136410 9 H 3.335750 3.136410 3.333036 2.109103 1.077429 10 H 2.438976 3.275436 3.485891 2.715669 2.122883 11 H 2.564822 3.398223 4.095211 3.371341 2.123143 12 H 1.074413 2.122883 2.715669 3.485891 3.275436 13 H 3.375384 2.127728 1.073923 2.555150 3.395468 14 H 2.709605 2.125678 1.074145 2.389457 3.233060 15 H 3.451742 3.233060 2.389457 1.074145 2.125678 16 H 4.097387 3.395468 2.555150 1.073923 2.127728 6 7 8 9 10 6 C 0.000000 7 H 2.564822 0.000000 8 H 3.335750 2.416083 0.000000 9 H 2.107553 3.710798 3.126656 0.000000 10 H 1.074413 2.992839 4.037868 3.048585 0.000000 11 H 1.074014 2.537076 3.710798 2.416083 1.807905 12 H 2.438976 1.807905 3.048585 4.037868 2.242175 13 H 4.097387 4.241618 2.428167 3.712885 4.456681 14 H 3.451742 3.764709 3.055537 4.002832 3.379306 15 H 2.709605 4.427028 4.002832 3.055537 2.573872 16 H 3.375384 4.938942 3.712885 2.428167 3.768860 11 12 13 14 15 11 H 0.000000 12 H 2.992839 0.000000 13 H 4.938942 3.768860 0.000000 14 H 4.427028 2.573872 1.810480 0.000000 15 H 3.764709 3.379306 2.945155 2.138502 0.000000 16 H 4.241618 4.456681 2.523308 2.945155 1.810480 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179629 -1.205745 1.069105 2 6 0 0.414411 0.000949 1.387459 3 6 0 -0.179629 1.205171 1.065165 4 6 0 -0.179629 1.205171 -1.065165 5 6 0 0.414411 0.000949 -1.387459 6 6 0 -0.179629 -1.205745 -1.069105 7 1 0 0.351105 -2.117916 1.268538 8 1 0 1.477388 -0.000832 1.563328 9 1 0 1.477388 -0.000832 -1.563328 10 1 0 -1.249451 -1.290268 -1.121087 11 1 0 0.351105 -2.117916 -1.268538 12 1 0 -1.249451 -1.290268 1.121087 13 1 0 0.340982 2.123685 1.261654 14 1 0 -1.250937 1.283082 1.069251 15 1 0 -1.250937 1.283082 -1.069251 16 1 0 0.340982 2.123685 -1.261654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364265 3.7735386 2.3879761 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0113467689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602549771 A.U. after 14 cycles Convg = 0.1323D-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 -0.001798511 -0.000678803 -0.000398719 2 6 0.001935420 0.000403902 0.000388845 3 6 -0.001294658 0.001344340 0.000441962 4 6 -0.001498777 0.000002264 0.001196822 5 6 0.001826518 -0.000312124 0.000791579 6 6 -0.001633172 0.000408296 -0.001010166 7 1 0.000244599 -0.000111175 -0.000699261 8 1 0.000933976 -0.000462418 0.000201165 9 1 0.001032422 0.000184865 -0.000162904 10 1 0.000506410 0.001449893 -0.000522483 11 1 0.000172083 -0.000587970 -0.000431084 12 1 0.000092929 -0.001268735 0.001006629 13 1 0.000481019 0.000500499 -0.000465388 14 1 -0.000355500 0.001845616 -0.001360105 15 1 -0.000936063 -0.001971580 0.000786905 16 1 0.000291305 -0.000746870 0.000236203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971580 RMS 0.000957290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003315906 RMS 0.000740801 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 --- -0.08559 0.00585 0.00922 0.01401 0.01989 Eigenvalues --- 0.02229 0.03867 0.04096 0.05286 0.06042 Eigenvalues --- 0.06249 0.06406 0.06582 0.07008 0.07282 Eigenvalues --- 0.07872 0.07951 0.08266 0.08345 0.08678 Eigenvalues --- 0.08809 0.09749 0.12121 0.14958 0.14965 Eigenvalues --- 0.15917 0.19248 0.23167 0.34436 0.34437 Eigenvalues --- 0.34437 0.34438 0.34442 0.34442 0.34457 Eigenvalues --- 0.34471 0.34595 0.34818 0.38616 0.39490 Eigenvalues --- 0.40650 0.446141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.13995 0.00349 0.00374 -0.14846 -0.00749 R6 R7 R8 R9 R10 1 0.56657 -0.00167 -0.00798 -0.14846 -0.00798 R11 R12 R13 R14 R15 1 -0.00167 0.13995 -0.00749 0.00374 0.00349 R16 A1 A2 A3 A4 1 -0.55883 -0.04795 -0.03006 -0.01683 0.04343 A5 A6 A7 A8 A9 1 -0.03054 -0.01503 -0.09817 0.03498 0.04072 A10 A11 A12 A13 A14 1 0.00035 -0.08361 0.01202 -0.09817 -0.08361 A15 A16 A17 A18 A19 1 0.00035 0.04072 0.03498 0.01202 0.04343 A20 A21 A22 A23 A24 1 -0.01503 -0.03054 -0.03006 -0.04795 -0.01683 A25 A26 A27 A28 A29 1 0.09707 -0.01538 0.09954 0.09707 0.09954 A30 D1 D2 D3 D4 1 -0.01538 0.05186 0.06213 -0.14119 -0.13092 D5 D6 D7 D8 D9 1 0.07235 0.12403 -0.07351 0.05892 0.11060 D10 D11 D12 D13 D14 1 -0.08694 0.00000 0.00457 -0.00050 0.00050 D15 D16 D17 D18 D19 1 0.00507 0.00000 -0.00457 0.00000 -0.00507 D20 D21 D22 D23 D24 1 -0.07235 -0.05892 0.07351 0.08694 -0.12403 D25 D26 D27 D28 D29 1 -0.11060 0.14119 -0.05186 0.13092 -0.06213 D30 D31 D32 D33 D34 1 0.02666 0.03693 0.00000 -0.01795 -0.02162 D35 D36 D37 D38 D39 1 0.02162 0.00367 0.00000 0.01795 0.00000 D40 D41 D42 1 -0.00367 -0.02666 -0.03693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03996 0.13995 0.00215 -0.08559 2 R2 0.00094 0.00349 0.00000 0.00585 3 R3 0.00007 0.00374 0.00007 0.00922 4 R4 -0.04979 -0.14846 0.00000 0.01401 5 R5 -0.00191 -0.00749 0.00000 0.01989 6 R6 0.63587 0.56657 0.00027 0.02229 7 R7 -0.00605 -0.00167 0.00261 0.03867 8 R8 -0.00508 -0.00798 0.00000 0.04096 9 R9 -0.04979 -0.14846 0.00000 0.05286 10 R10 -0.00508 -0.00798 -0.00089 0.06042 11 R11 -0.00605 -0.00167 0.00000 0.06249 12 R12 0.03996 0.13995 0.00000 0.06406 13 R13 -0.00191 -0.00749 0.00000 0.06582 14 R14 0.00007 0.00374 -0.00297 0.07008 15 R15 0.00094 0.00349 0.00073 0.07282 16 R16 -0.53810 -0.55883 0.00000 0.07872 17 A1 -0.04284 -0.04795 0.00091 0.07951 18 A2 -0.01272 -0.03006 0.00000 0.08266 19 A3 -0.01975 -0.01683 -0.00256 0.08345 20 A4 -0.00648 0.04343 0.00000 0.08678 21 A5 -0.00636 -0.03054 0.00300 0.08809 22 A6 0.00439 -0.01503 0.00071 0.09749 23 A7 -0.07912 -0.09817 0.00133 0.12121 24 A8 0.02600 0.03498 0.00000 0.14958 25 A9 0.01927 0.04072 0.00021 0.14965 26 A10 -0.01627 0.00035 0.00000 0.15917 27 A11 -0.03764 -0.08361 0.00000 0.19248 28 A12 0.01985 0.01202 0.00116 0.23167 29 A13 -0.07912 -0.09817 -0.00011 0.34436 30 A14 -0.03764 -0.08361 0.00000 0.34437 31 A15 -0.01627 0.00035 0.00000 0.34437 32 A16 0.01927 0.04072 0.00011 0.34438 33 A17 0.02600 0.03498 0.00000 0.34442 34 A18 0.01985 0.01202 0.00000 0.34442 35 A19 -0.00648 0.04343 -0.00060 0.34457 36 A20 0.00439 -0.01503 0.00019 0.34471 37 A21 -0.00636 -0.03054 0.00000 0.34595 38 A22 -0.01272 -0.03006 -0.00135 0.34818 39 A23 -0.04284 -0.04795 0.00000 0.38616 40 A24 -0.01975 -0.01683 0.00208 0.39490 41 A25 0.14377 0.09707 0.00000 0.40650 42 A26 0.02587 -0.01538 -0.00019 0.44614 43 A27 -0.03218 0.09954 0.000001000.00000 44 A28 0.14377 0.09707 0.000001000.00000 45 A29 -0.03218 0.09954 0.000001000.00000 46 A30 0.02587 -0.01538 0.000001000.00000 47 D1 0.10292 0.05186 0.000001000.00000 48 D2 0.12723 0.06213 0.000001000.00000 49 D3 -0.05233 -0.14119 0.000001000.00000 50 D4 -0.02803 -0.13092 0.000001000.00000 51 D5 0.12035 0.07235 0.000001000.00000 52 D6 0.18362 0.12403 0.000001000.00000 53 D7 0.03390 -0.07351 0.000001000.00000 54 D8 0.09378 0.05892 0.000001000.00000 55 D9 0.15705 0.11060 0.000001000.00000 56 D10 0.00734 -0.08694 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00205 0.00457 0.000001000.00000 59 D13 0.00890 -0.00050 0.000001000.00000 60 D14 -0.00890 0.00050 0.000001000.00000 61 D15 -0.01095 0.00507 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00205 -0.00457 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01095 -0.00507 0.000001000.00000 66 D20 -0.12035 -0.07235 0.000001000.00000 67 D21 -0.09378 -0.05892 0.000001000.00000 68 D22 -0.03390 0.07351 0.000001000.00000 69 D23 -0.00734 0.08694 0.000001000.00000 70 D24 -0.18362 -0.12403 0.000001000.00000 71 D25 -0.15705 -0.11060 0.000001000.00000 72 D26 0.05233 0.14119 0.000001000.00000 73 D27 -0.10292 -0.05186 0.000001000.00000 74 D28 0.02803 0.13092 0.000001000.00000 75 D29 -0.12723 -0.06213 0.000001000.00000 76 D30 -0.00740 0.02666 0.000001000.00000 77 D31 0.01690 0.03693 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00523 -0.01795 0.000001000.00000 80 D34 0.01882 -0.02162 0.000001000.00000 81 D35 -0.01882 0.02162 0.000001000.00000 82 D36 -0.02406 0.00367 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00523 0.01795 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02406 -0.00367 0.000001000.00000 87 D41 0.00740 -0.02666 0.000001000.00000 88 D42 -0.01690 -0.03693 0.000001000.00000 RFO step: Lambda0=5.415814433D-05 Lambda=-5.55532717D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01215632 RMS(Int)= 0.00013512 Iteration 2 RMS(Cart)= 0.00011098 RMS(Int)= 0.00005124 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61189 0.00127 0.00000 -0.00173 -0.00173 2.61016 R2 2.02959 0.00017 0.00000 0.00003 0.00003 2.02962 R3 2.03035 0.00001 0.00000 -0.00033 -0.00033 2.03002 R4 2.60954 -0.00117 0.00000 0.00120 0.00120 2.61074 R5 2.03605 -0.00092 0.00000 -0.00212 -0.00212 2.03393 R6 4.02574 0.00332 0.00000 0.01801 0.01800 4.04374 R7 2.02942 -0.00001 0.00000 0.00001 0.00001 2.02944 R8 2.02984 -0.00044 0.00000 -0.00015 -0.00015 2.02969 R9 2.60954 -0.00117 0.00000 0.00120 0.00120 2.61074 R10 2.02984 -0.00044 0.00000 -0.00015 -0.00015 2.02969 R11 2.02942 -0.00001 0.00000 0.00001 0.00001 2.02944 R12 2.61189 0.00127 0.00000 -0.00173 -0.00173 2.61016 R13 2.03605 -0.00092 0.00000 -0.00212 -0.00212 2.03393 R14 2.03035 0.00001 0.00000 -0.00033 -0.00033 2.03002 R15 2.02959 0.00017 0.00000 0.00003 0.00003 2.02962 R16 4.04063 -0.00150 0.00000 0.00446 0.00447 4.04511 A1 2.07869 0.00040 0.00000 0.00877 0.00872 2.08741 A2 2.07773 -0.00004 0.00000 -0.00231 -0.00241 2.07532 A3 2.00011 0.00000 0.00000 0.00115 0.00116 2.00127 A4 2.12081 0.00086 0.00000 0.00368 0.00369 2.12450 A5 2.04900 -0.00021 0.00000 0.00121 0.00121 2.05021 A6 2.05324 -0.00063 0.00000 -0.00409 -0.00410 2.04915 A7 1.80636 -0.00050 0.00000 -0.00151 -0.00151 1.80485 A8 2.08818 0.00029 0.00000 -0.00045 -0.00052 2.08766 A9 2.08450 -0.00099 0.00000 -0.00994 -0.01004 2.07447 A10 1.75480 0.00077 0.00000 0.00875 0.00875 1.76355 A11 1.57460 0.00132 0.00000 0.02045 0.02048 1.59508 A12 2.00508 -0.00005 0.00000 -0.00275 -0.00299 2.00209 A13 1.80636 -0.00050 0.00000 -0.00151 -0.00151 1.80485 A14 1.57460 0.00132 0.00000 0.02045 0.02048 1.59508 A15 1.75480 0.00077 0.00000 0.00875 0.00875 1.76355 A16 2.08450 -0.00099 0.00000 -0.00994 -0.01004 2.07447 A17 2.08818 0.00029 0.00000 -0.00045 -0.00052 2.08766 A18 2.00508 -0.00005 0.00000 -0.00275 -0.00299 2.00209 A19 2.12081 0.00086 0.00000 0.00368 0.00369 2.12450 A20 2.05324 -0.00063 0.00000 -0.00409 -0.00410 2.04915 A21 2.04900 -0.00021 0.00000 0.00121 0.00121 2.05021 A22 2.07773 -0.00004 0.00000 -0.00231 -0.00241 2.07532 A23 2.07869 0.00040 0.00000 0.00877 0.00872 2.08741 A24 2.00011 0.00000 0.00000 0.00115 0.00116 2.00127 A25 1.80322 0.00022 0.00000 0.00142 0.00142 1.80463 A26 1.75757 -0.00005 0.00000 0.00699 0.00694 1.76451 A27 1.61920 -0.00093 0.00000 -0.02437 -0.02442 1.59478 A28 1.80322 0.00022 0.00000 0.00142 0.00142 1.80463 A29 1.61920 -0.00093 0.00000 -0.02437 -0.02442 1.59478 A30 1.75757 -0.00005 0.00000 0.00699 0.00694 1.76451 D1 3.05873 0.00028 0.00000 0.01245 0.01246 3.07119 D2 0.29141 0.00037 0.00000 0.01093 0.01094 0.30236 D3 -0.63002 0.00100 0.00000 0.02788 0.02787 -0.60215 D4 2.88585 0.00109 0.00000 0.02636 0.02635 2.91220 D5 -1.13182 0.00036 0.00000 0.00268 0.00269 -1.12913 D6 -3.06349 -0.00038 0.00000 -0.00693 -0.00690 -3.07038 D7 0.57936 0.00131 0.00000 0.02295 0.02289 0.60225 D8 1.63463 0.00036 0.00000 0.00529 0.00529 1.63992 D9 -0.29704 -0.00039 0.00000 -0.00432 -0.00429 -0.30133 D10 -2.93738 0.00131 0.00000 0.02555 0.02550 -2.91188 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10166 -0.00073 0.00000 -0.00481 -0.00483 2.09683 D13 -2.16767 -0.00044 0.00000 -0.00256 -0.00250 -2.17017 D14 2.16767 0.00044 0.00000 0.00256 0.00250 2.17017 D15 -2.01385 -0.00029 0.00000 -0.00225 -0.00233 -2.01618 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10166 0.00073 0.00000 0.00481 0.00483 -2.09683 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01385 0.00029 0.00000 0.00225 0.00233 2.01618 D20 1.13182 -0.00036 0.00000 -0.00268 -0.00269 1.12913 D21 -1.63463 -0.00036 0.00000 -0.00529 -0.00529 -1.63992 D22 -0.57936 -0.00131 0.00000 -0.02295 -0.02289 -0.60225 D23 2.93738 -0.00131 0.00000 -0.02555 -0.02550 2.91188 D24 3.06349 0.00038 0.00000 0.00693 0.00690 3.07038 D25 0.29704 0.00039 0.00000 0.00432 0.00429 0.30133 D26 0.63002 -0.00100 0.00000 -0.02788 -0.02787 0.60215 D27 -3.05873 -0.00028 0.00000 -0.01245 -0.01246 -3.07119 D28 -2.88585 -0.00109 0.00000 -0.02636 -0.02635 -2.91220 D29 -0.29141 -0.00037 0.00000 -0.01093 -0.01094 -0.30236 D30 1.13022 0.00001 0.00000 -0.00119 -0.00120 1.12902 D31 -1.63709 0.00010 0.00000 -0.00270 -0.00272 -1.63981 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10710 0.00028 0.00000 0.00955 0.00950 -2.09760 D34 2.15718 0.00050 0.00000 0.01303 0.01303 2.17021 D35 -2.15718 -0.00050 0.00000 -0.01303 -0.01303 -2.17021 D36 2.01891 -0.00022 0.00000 -0.00348 -0.00353 2.01538 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10710 -0.00028 0.00000 -0.00955 -0.00950 2.09760 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01891 0.00022 0.00000 0.00348 0.00353 -2.01538 D41 -1.13022 -0.00001 0.00000 0.00119 0.00120 -1.12902 D42 1.63709 -0.00010 0.00000 0.00270 0.00272 1.63981 Item Value Threshold Converged? Maximum Force 0.003316 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.046631 0.001800 NO RMS Displacement 0.012175 0.001200 NO Predicted change in Energy=-2.530696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085140 -0.572106 0.221163 2 6 0 0.096461 0.343380 1.239359 3 6 0 1.187129 0.282393 2.085161 4 6 0 0.905926 -1.566511 3.125091 5 6 0 -0.268954 -2.059218 2.590718 6 6 0 -0.366438 -2.421636 1.261444 7 1 0 -0.977630 -0.532400 -0.375009 8 1 0 -0.770670 0.877980 1.586817 9 1 0 -1.183157 -1.834118 3.112256 10 1 0 0.489316 -2.854075 0.777013 11 1 0 -1.313268 -2.739210 0.866228 12 1 0 0.777385 -0.960029 -0.288307 13 1 0 1.261292 0.970901 2.906005 14 1 0 2.129494 -0.051519 1.692642 15 1 0 1.841435 -1.945499 2.757925 16 1 0 0.926020 -1.233509 4.145892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381238 0.000000 3 C 2.413157 1.381542 0.000000 4 C 3.225500 2.803374 2.139854 0.000000 5 C 2.803583 2.780679 2.803374 1.381542 0.000000 6 C 2.140578 2.803583 3.225500 2.413157 1.381238 7 H 1.074028 2.127639 3.376760 4.107051 3.410121 8 H 2.106588 1.076309 2.106193 3.339581 3.144307 9 H 3.340170 3.144307 3.339581 2.106193 1.076309 10 H 2.417923 3.254508 3.469240 2.710139 2.120447 11 H 2.573081 3.410121 4.107051 3.376760 2.127639 12 H 1.074241 2.120447 2.710139 3.469240 3.254508 13 H 3.376704 2.127985 1.073931 2.571526 3.409205 14 H 2.709403 2.120055 1.074067 2.417484 3.254220 15 H 3.468870 3.254220 2.417484 1.074067 2.120055 16 H 4.106506 3.409205 2.571526 1.073931 2.127985 6 7 8 9 10 6 C 0.000000 7 H 2.573081 0.000000 8 H 3.340170 2.425029 0.000000 9 H 2.106588 3.727965 3.138883 0.000000 10 H 1.074241 2.978131 4.021391 3.048088 0.000000 11 H 1.074028 2.554082 3.727965 2.425029 1.808442 12 H 2.417923 1.808442 3.048088 4.021391 2.192100 13 H 4.106506 4.247086 2.424409 3.726393 4.445109 14 H 3.468870 3.763064 3.047313 4.020774 3.373853 15 H 2.709403 4.445138 4.020774 3.047313 2.564712 16 H 3.376704 4.955197 3.726393 2.424409 3.763813 11 12 13 14 15 11 H 0.000000 12 H 2.978131 0.000000 13 H 4.955197 3.763813 0.000000 14 H 4.445138 2.564712 1.808692 0.000000 15 H 3.763064 3.373853 2.977227 2.192023 0.000000 16 H 4.247086 4.445109 2.551304 2.977227 1.808692 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371118 1.161788 1.070289 2 6 0 -0.371118 -0.181859 1.390339 3 6 0 0.691180 -1.004973 1.069927 4 6 0 0.691180 -1.004973 -1.069927 5 6 0 -0.371118 -0.181859 -1.390339 6 6 0 -0.371118 1.161788 -1.070289 7 1 0 -1.241321 1.756377 1.277041 8 1 0 -1.323815 -0.649545 1.569441 9 1 0 -1.323815 -0.649545 -1.569441 10 1 0 0.557212 1.701727 -1.096050 11 1 0 -1.241321 1.756377 -1.277041 12 1 0 0.557212 1.701727 1.096050 13 1 0 0.628147 -2.057129 1.275652 14 1 0 1.686109 -0.601171 1.096012 15 1 0 1.686109 -0.601171 -1.096012 16 1 0 0.628147 -2.057129 -1.275652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345193 3.7575309 2.3791254 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8133752709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602801366 A.U. after 14 cycles Convg = 0.2341D-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 -0.000116742 0.000052852 -0.000199536 2 6 0.000048924 0.000076084 0.000160426 3 6 -0.000114691 -0.000122058 0.000058462 4 6 -0.000075545 0.000135330 -0.000086308 5 6 0.000050447 0.000086100 0.000154793 6 6 -0.000150198 -0.000167123 -0.000075810 7 1 0.000043621 -0.000045704 0.000020178 8 1 -0.000110558 -0.000071120 -0.000000156 9 1 -0.000090609 0.000060045 -0.000073931 10 1 0.000050297 0.000064944 0.000046270 11 1 0.000055071 0.000029576 -0.000022165 12 1 0.000039722 -0.000004588 0.000085379 13 1 0.000067895 0.000043400 -0.000042971 14 1 0.000124872 -0.000040362 -0.000019068 15 1 0.000127290 -0.000024468 -0.000028008 16 1 0.000050206 -0.000072907 0.000022446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199536 RMS 0.000086149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129077 RMS 0.000044952 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 --- -0.07933 0.00584 0.01401 0.01660 0.01986 Eigenvalues --- 0.02161 0.03772 0.04076 0.05266 0.05960 Eigenvalues --- 0.06275 0.06422 0.06599 0.06846 0.07301 Eigenvalues --- 0.07850 0.07974 0.08282 0.08366 0.08684 Eigenvalues --- 0.08942 0.09717 0.12052 0.14976 0.14991 Eigenvalues --- 0.15910 0.19261 0.23217 0.34436 0.34437 Eigenvalues --- 0.34437 0.34438 0.34442 0.34442 0.34467 Eigenvalues --- 0.34472 0.34595 0.34852 0.38627 0.39420 Eigenvalues --- 0.40669 0.446371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.13831 0.00287 0.00351 -0.15014 -0.00530 R6 R7 R8 R9 R10 1 0.58734 -0.00214 -0.00801 -0.15014 -0.00801 R11 R12 R13 R14 R15 1 -0.00214 0.13831 -0.00530 0.00351 0.00287 R16 A1 A2 A3 A4 1 -0.53046 -0.04544 -0.02726 -0.01314 0.04144 A5 A6 A7 A8 A9 1 -0.02943 -0.01191 -0.10591 0.04038 0.04887 A10 A11 A12 A13 A14 1 -0.00521 -0.09751 0.01735 -0.10591 -0.09751 A15 A16 A17 A18 A19 1 -0.00521 0.04887 0.04038 0.01735 0.04144 A20 A21 A22 A23 A24 1 -0.01191 -0.02943 -0.02726 -0.04544 -0.01314 A25 A26 A27 A28 A29 1 0.08785 -0.01841 0.10075 0.08785 0.10075 A30 D1 D2 D3 D4 1 -0.01841 0.06185 0.06475 -0.11859 -0.11569 D5 D6 D7 D8 D9 1 0.05292 0.11456 -0.11004 0.04646 0.10810 D10 D11 D12 D13 D14 1 -0.11650 0.00000 0.00500 -0.00004 0.00004 D15 D16 D17 D18 D19 1 0.00504 0.00000 -0.00500 0.00000 -0.00504 D20 D21 D22 D23 D24 1 -0.05292 -0.04646 0.11004 0.11650 -0.11456 D25 D26 D27 D28 D29 1 -0.10810 0.11859 -0.06185 0.11569 -0.06475 D30 D31 D32 D33 D34 1 0.04473 0.04763 0.00000 -0.01539 -0.02274 D35 D36 D37 D38 D39 1 0.02274 0.00735 0.00000 0.01539 0.00000 D40 D41 D42 1 -0.00735 -0.04473 -0.04763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03989 0.13831 -0.00010 -0.07933 2 R2 0.00097 0.00287 0.00000 0.00584 3 R3 0.00007 0.00351 0.00000 0.01401 4 R4 -0.04965 -0.15014 0.00009 0.01660 5 R5 -0.00203 -0.00530 0.00000 0.01986 6 R6 0.63786 0.58734 -0.00004 0.02161 7 R7 -0.00601 -0.00214 -0.00001 0.03772 8 R8 -0.00506 -0.00801 0.00000 0.04076 9 R9 -0.04965 -0.15014 0.00000 0.05266 10 R10 -0.00506 -0.00801 -0.00006 0.05960 11 R11 -0.00601 -0.00214 0.00000 0.06275 12 R12 0.03989 0.13831 0.00000 0.06422 13 R13 -0.00203 -0.00530 0.00000 0.06599 14 R14 0.00007 0.00351 -0.00009 0.06846 15 R15 0.00097 0.00287 -0.00001 0.07301 16 R16 -0.53679 -0.53046 0.00000 0.07850 17 A1 -0.04283 -0.04544 -0.00006 0.07974 18 A2 -0.01060 -0.02726 0.00000 0.08282 19 A3 -0.01899 -0.01314 -0.00005 0.08366 20 A4 -0.00604 0.04144 0.00000 0.08684 21 A5 -0.00629 -0.02943 -0.00006 0.08942 22 A6 0.00413 -0.01191 0.00015 0.09717 23 A7 -0.07977 -0.10591 0.00009 0.12052 24 A8 0.02709 0.04038 0.00000 0.14976 25 A9 0.02024 0.04887 -0.00015 0.14991 26 A10 -0.01570 -0.00521 0.00000 0.15910 27 A11 -0.03637 -0.09751 0.00000 0.19261 28 A12 0.02098 0.01735 -0.00013 0.23217 29 A13 -0.07977 -0.10591 0.00000 0.34436 30 A14 -0.03637 -0.09751 0.00000 0.34437 31 A15 -0.01570 -0.00521 0.00000 0.34437 32 A16 0.02024 0.04887 0.00000 0.34438 33 A17 0.02709 0.04038 0.00000 0.34442 34 A18 0.02098 0.01735 0.00000 0.34442 35 A19 -0.00604 0.04144 0.00016 0.34467 36 A20 0.00413 -0.01191 -0.00009 0.34472 37 A21 -0.00629 -0.02943 0.00000 0.34595 38 A22 -0.01060 -0.02726 0.00011 0.34852 39 A23 -0.04283 -0.04544 0.00000 0.38627 40 A24 -0.01899 -0.01314 0.00006 0.39420 41 A25 0.14335 0.08785 0.00000 0.40669 42 A26 0.02525 -0.01841 0.00013 0.44637 43 A27 -0.03310 0.10075 0.000001000.00000 44 A28 0.14335 0.08785 0.000001000.00000 45 A29 -0.03310 0.10075 0.000001000.00000 46 A30 0.02525 -0.01841 0.000001000.00000 47 D1 0.10462 0.06185 0.000001000.00000 48 D2 0.12848 0.06475 0.000001000.00000 49 D3 -0.04992 -0.11859 0.000001000.00000 50 D4 -0.02606 -0.11569 0.000001000.00000 51 D5 0.11953 0.05292 0.000001000.00000 52 D6 0.18219 0.11456 0.000001000.00000 53 D7 0.03538 -0.11004 0.000001000.00000 54 D8 0.09357 0.04646 0.000001000.00000 55 D9 0.15623 0.10810 0.000001000.00000 56 D10 0.00941 -0.11650 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00275 0.00500 0.000001000.00000 59 D13 0.00860 -0.00004 0.000001000.00000 60 D14 -0.00860 0.00004 0.000001000.00000 61 D15 -0.01135 0.00504 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00275 -0.00500 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01135 -0.00504 0.000001000.00000 66 D20 -0.11953 -0.05292 0.000001000.00000 67 D21 -0.09357 -0.04646 0.000001000.00000 68 D22 -0.03538 0.11004 0.000001000.00000 69 D23 -0.00941 0.11650 0.000001000.00000 70 D24 -0.18219 -0.11456 0.000001000.00000 71 D25 -0.15623 -0.10810 0.000001000.00000 72 D26 0.04992 0.11859 0.000001000.00000 73 D27 -0.10462 -0.06185 0.000001000.00000 74 D28 0.02606 0.11569 0.000001000.00000 75 D29 -0.12848 -0.06475 0.000001000.00000 76 D30 -0.00709 0.04473 0.000001000.00000 77 D31 0.01678 0.04763 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00322 -0.01539 0.000001000.00000 80 D34 0.02081 -0.02274 0.000001000.00000 81 D35 -0.02081 0.02274 0.000001000.00000 82 D36 -0.02402 0.00735 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00322 0.01539 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02402 -0.00735 0.000001000.00000 87 D41 0.00709 -0.04473 0.000001000.00000 88 D42 -0.01678 -0.04763 0.000001000.00000 RFO step: Lambda0=1.229017047D-07 Lambda=-1.55279080D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070176 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61016 0.00006 0.00000 0.00024 0.00024 2.61040 R2 2.02962 -0.00005 0.00000 -0.00016 -0.00016 2.02945 R3 2.03002 -0.00001 0.00000 -0.00004 -0.00004 2.02998 R4 2.61074 0.00004 0.00000 -0.00026 -0.00026 2.61048 R5 2.03393 0.00005 0.00000 0.00010 0.00010 2.03403 R6 4.04374 -0.00010 0.00000 0.00168 0.00168 4.04542 R7 2.02944 0.00000 0.00000 -0.00003 -0.00003 2.02941 R8 2.02969 0.00013 0.00000 0.00033 0.00033 2.03003 R9 2.61074 0.00004 0.00000 -0.00026 -0.00026 2.61048 R10 2.02969 0.00013 0.00000 0.00033 0.00033 2.03003 R11 2.02944 0.00000 0.00000 -0.00003 -0.00003 2.02941 R12 2.61016 0.00006 0.00000 0.00024 0.00024 2.61040 R13 2.03393 0.00005 0.00000 0.00010 0.00010 2.03403 R14 2.03002 -0.00001 0.00000 -0.00004 -0.00004 2.02998 R15 2.02962 -0.00005 0.00000 -0.00016 -0.00016 2.02945 R16 4.04511 -0.00003 0.00000 -0.00018 -0.00018 4.04492 A1 2.08741 0.00006 0.00000 0.00058 0.00058 2.08798 A2 2.07532 -0.00005 0.00000 -0.00060 -0.00060 2.07472 A3 2.00127 0.00002 0.00000 0.00037 0.00037 2.00164 A4 2.12450 -0.00007 0.00000 -0.00010 -0.00010 2.12440 A5 2.05021 -0.00004 0.00000 -0.00049 -0.00049 2.04972 A6 2.04915 0.00011 0.00000 0.00056 0.00056 2.04971 A7 1.80485 0.00000 0.00000 -0.00060 -0.00060 1.80425 A8 2.08766 0.00001 0.00000 0.00037 0.00037 2.08802 A9 2.07447 0.00001 0.00000 0.00023 0.00023 2.07469 A10 1.76355 0.00000 0.00000 0.00020 0.00020 1.76375 A11 1.59508 0.00002 0.00000 -0.00036 -0.00036 1.59472 A12 2.00209 -0.00003 0.00000 -0.00021 -0.00021 2.00188 A13 1.80485 0.00000 0.00000 -0.00060 -0.00060 1.80425 A14 1.59508 0.00002 0.00000 -0.00036 -0.00036 1.59472 A15 1.76355 0.00000 0.00000 0.00020 0.00020 1.76375 A16 2.07447 0.00001 0.00000 0.00023 0.00023 2.07469 A17 2.08766 0.00001 0.00000 0.00037 0.00037 2.08802 A18 2.00209 -0.00003 0.00000 -0.00021 -0.00021 2.00188 A19 2.12450 -0.00007 0.00000 -0.00010 -0.00010 2.12440 A20 2.04915 0.00011 0.00000 0.00056 0.00056 2.04971 A21 2.05021 -0.00004 0.00000 -0.00049 -0.00049 2.04972 A22 2.07532 -0.00005 0.00000 -0.00060 -0.00060 2.07472 A23 2.08741 0.00006 0.00000 0.00058 0.00058 2.08798 A24 2.00127 0.00002 0.00000 0.00037 0.00037 2.00164 A25 1.80463 -0.00001 0.00000 -0.00028 -0.00028 1.80436 A26 1.76451 -0.00004 0.00000 -0.00053 -0.00053 1.76397 A27 1.59478 0.00001 0.00000 0.00010 0.00010 1.59488 A28 1.80463 -0.00001 0.00000 -0.00028 -0.00028 1.80436 A29 1.59478 0.00001 0.00000 0.00010 0.00010 1.59488 A30 1.76451 -0.00004 0.00000 -0.00053 -0.00053 1.76397 D1 3.07119 0.00001 0.00000 0.00047 0.00047 3.07166 D2 0.30236 -0.00002 0.00000 0.00045 0.00045 0.30281 D3 -0.60215 0.00006 0.00000 0.00130 0.00130 -0.60085 D4 2.91220 0.00003 0.00000 0.00128 0.00128 2.91348 D5 -1.12913 -0.00005 0.00000 -0.00089 -0.00089 -1.13002 D6 -3.07038 -0.00006 0.00000 -0.00089 -0.00089 -3.07127 D7 0.60225 -0.00002 0.00000 -0.00161 -0.00161 0.60065 D8 1.63992 -0.00005 0.00000 -0.00109 -0.00109 1.63883 D9 -0.30133 -0.00006 0.00000 -0.00109 -0.00109 -0.30242 D10 -2.91188 -0.00002 0.00000 -0.00180 -0.00180 -2.91368 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09683 0.00001 0.00000 0.00003 0.00003 2.09687 D13 -2.17017 -0.00001 0.00000 -0.00025 -0.00025 -2.17042 D14 2.17017 0.00001 0.00000 0.00025 0.00025 2.17042 D15 -2.01618 0.00002 0.00000 0.00028 0.00028 -2.01590 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09683 -0.00001 0.00000 -0.00003 -0.00003 -2.09687 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01618 -0.00002 0.00000 -0.00028 -0.00028 2.01590 D20 1.12913 0.00005 0.00000 0.00089 0.00089 1.13002 D21 -1.63992 0.00005 0.00000 0.00109 0.00109 -1.63883 D22 -0.60225 0.00002 0.00000 0.00161 0.00161 -0.60065 D23 2.91188 0.00002 0.00000 0.00180 0.00180 2.91368 D24 3.07038 0.00006 0.00000 0.00089 0.00089 3.07127 D25 0.30133 0.00006 0.00000 0.00109 0.00109 0.30242 D26 0.60215 -0.00006 0.00000 -0.00130 -0.00130 0.60085 D27 -3.07119 -0.00001 0.00000 -0.00047 -0.00047 -3.07166 D28 -2.91220 -0.00003 0.00000 -0.00128 -0.00128 -2.91348 D29 -0.30236 0.00002 0.00000 -0.00045 -0.00045 -0.30281 D30 1.12902 0.00004 0.00000 0.00106 0.00106 1.13007 D31 -1.63981 0.00001 0.00000 0.00104 0.00104 -1.63878 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09760 0.00006 0.00000 0.00064 0.00064 -2.09695 D34 2.17021 0.00004 0.00000 0.00030 0.00030 2.17051 D35 -2.17021 -0.00004 0.00000 -0.00030 -0.00030 -2.17051 D36 2.01538 0.00002 0.00000 0.00034 0.00034 2.01572 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09760 -0.00006 0.00000 -0.00064 -0.00064 2.09695 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01538 -0.00002 0.00000 -0.00034 -0.00034 -2.01572 D41 -1.12902 -0.00004 0.00000 -0.00106 -0.00106 -1.13007 D42 1.63981 -0.00001 0.00000 -0.00104 -0.00104 1.63878 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002731 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-7.149749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085230 -0.572111 0.221229 2 6 0 0.096105 0.343219 1.239784 3 6 0 1.187184 0.282737 2.084872 4 6 0 0.905864 -1.566937 3.125234 5 6 0 -0.269206 -2.058700 2.590761 6 6 0 -0.366515 -2.421557 1.261463 7 1 0 -0.977578 -0.533155 -0.375048 8 1 0 -0.771653 0.876718 1.587531 9 1 0 -1.183729 -1.832672 3.111447 10 1 0 0.489725 -2.853788 0.777751 11 1 0 -1.313051 -2.738882 0.865579 12 1 0 0.777809 -0.959644 -0.287624 13 1 0 1.262000 0.971308 2.905583 14 1 0 2.129498 -0.051700 1.692196 15 1 0 1.841423 -1.945786 2.757538 16 1 0 0.926557 -1.234225 4.146101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381364 0.000000 3 C 2.413082 1.381406 0.000000 4 C 3.225707 2.803448 2.140744 0.000000 5 C 2.803297 2.779893 2.803448 1.381406 0.000000 6 C 2.140481 2.803297 3.225707 2.413082 1.381364 7 H 1.073941 2.128030 3.376844 4.107070 3.409559 8 H 2.106433 1.076361 2.106467 3.339167 3.142547 9 H 3.339023 3.142547 3.339167 2.106467 1.076361 10 H 2.417920 3.254115 3.468832 2.709212 2.120175 11 H 2.572475 3.409559 4.107070 3.376844 2.128030 12 H 1.074220 2.120175 2.709212 3.468832 3.254115 13 H 3.376822 2.128073 1.073916 2.572502 3.409495 14 H 2.709168 2.120218 1.074243 2.418020 3.254113 15 H 3.468694 3.254113 2.418020 1.074243 2.120218 16 H 4.106912 3.409495 2.572502 1.073916 2.128073 6 7 8 9 10 6 C 0.000000 7 H 2.572475 0.000000 8 H 3.339023 2.425255 0.000000 9 H 2.106433 3.726511 3.135749 0.000000 10 H 1.074220 2.977795 4.020384 3.047829 0.000000 11 H 1.073941 2.552827 3.726511 2.425255 1.808568 12 H 2.417920 1.808568 3.047829 4.020384 2.192213 13 H 4.106912 4.247548 2.425274 3.726430 4.444709 14 H 3.468694 3.762874 3.047883 4.020399 3.372945 15 H 2.709168 4.444703 4.020399 3.047883 2.563418 16 H 3.376822 4.955605 3.726430 2.425274 3.762923 11 12 13 14 15 11 H 0.000000 12 H 2.977795 0.000000 13 H 4.955605 3.762923 0.000000 14 H 4.444703 2.563418 1.808703 0.000000 15 H 3.762874 3.372945 2.977765 2.192146 0.000000 16 H 4.247548 4.444709 2.552603 2.977765 1.808703 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691417 -1.004701 1.070240 2 6 0 0.371313 -0.182169 1.389946 3 6 0 0.371313 1.161764 1.070372 4 6 0 0.371313 1.161764 -1.070372 5 6 0 0.371313 -0.182169 -1.389946 6 6 0 -0.691417 -1.004701 -1.070240 7 1 0 -0.629311 -2.056835 1.276414 8 1 0 1.324369 -0.649693 1.567874 9 1 0 1.324369 -0.649693 -1.567874 10 1 0 -1.686323 -0.600423 -1.096107 11 1 0 -0.629311 -2.056835 -1.276414 12 1 0 -1.686323 -0.600423 1.096107 13 1 0 1.241430 1.756561 1.276302 14 1 0 -0.557414 1.701027 1.096073 15 1 0 -0.557414 1.701027 -1.096073 16 1 0 1.241430 1.756561 -1.276302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343538 3.7576422 2.3793742 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8146807343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602802258 A.U. after 14 cycles Convg = 0.7786D-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 -0.000010471 -0.000105167 -0.000016800 2 6 -0.000001333 0.000101153 0.000066249 3 6 -0.000028921 -0.000072927 -0.000022736 4 6 -0.000014265 0.000023434 -0.000076935 5 6 -0.000015796 0.000006060 0.000119735 6 6 0.000011627 0.000040128 -0.000098522 7 1 0.000011281 0.000005319 -0.000006286 8 1 -0.000019355 -0.000019181 0.000023773 9 1 -0.000011294 0.000033818 -0.000006037 10 1 0.000022734 -0.000002989 0.000007382 11 1 0.000008881 -0.000010464 0.000002591 12 1 0.000023571 0.000002511 0.000004289 13 1 0.000023352 0.000020984 -0.000011232 14 1 -0.000007329 0.000006784 -0.000003213 15 1 -0.000009027 -0.000004379 0.000003066 16 1 0.000016346 -0.000025083 0.000014678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119735 RMS 0.000038757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078860 RMS 0.000021615 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 11 12 13 14 15 16 17 Eigenvalues --- -0.07767 0.00584 0.01402 0.01631 0.01987 Eigenvalues --- 0.02088 0.03689 0.04074 0.05264 0.05735 Eigenvalues --- 0.06276 0.06422 0.06597 0.06650 0.07280 Eigenvalues --- 0.07851 0.07880 0.08281 0.08362 0.08684 Eigenvalues --- 0.08985 0.09587 0.11895 0.14975 0.15030 Eigenvalues --- 0.15904 0.19256 0.22864 0.34418 0.34437 Eigenvalues --- 0.34437 0.34437 0.34442 0.34442 0.34469 Eigenvalues --- 0.34518 0.34595 0.34809 0.38626 0.39245 Eigenvalues --- 0.40667 0.446101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.14178 0.00153 0.00465 -0.15336 -0.00308 R6 R7 R8 R9 R10 1 0.58404 -0.00178 -0.00734 -0.15336 -0.00734 R11 R12 R13 R14 R15 1 -0.00178 0.14178 -0.00308 0.00465 0.00153 R16 A1 A2 A3 A4 1 -0.53411 -0.04162 -0.03317 -0.01066 0.03076 A5 A6 A7 A8 A9 1 -0.02598 -0.00520 -0.10631 0.04223 0.04959 A10 A11 A12 A13 A14 1 -0.00452 -0.09881 0.01499 -0.10631 -0.09881 A15 A16 A17 A18 A19 1 -0.00452 0.04959 0.04223 0.01499 0.03076 A20 A21 A22 A23 A24 1 -0.00520 -0.02598 -0.03317 -0.04162 -0.01066 A25 A26 A27 A28 A29 1 0.08694 -0.01972 0.10225 0.08694 0.10225 A30 D1 D2 D3 D4 1 -0.01972 0.06868 0.07159 -0.11054 -0.10762 D5 D6 D7 D8 D9 1 0.04548 0.10571 -0.11906 0.03835 0.09858 D10 D11 D12 D13 D14 1 -0.12619 0.00000 0.00547 -0.00221 0.00221 D15 D16 D17 D18 D19 1 0.00768 0.00000 -0.00547 0.00000 -0.00768 D20 D21 D22 D23 D24 1 -0.04548 -0.03835 0.11906 0.12619 -0.10571 D25 D26 D27 D28 D29 1 -0.09858 0.11054 -0.06868 0.10762 -0.07159 D30 D31 D32 D33 D34 1 0.05196 0.05487 0.00000 -0.00945 -0.01948 D35 D36 D37 D38 D39 1 0.01948 0.01003 0.00000 0.00945 0.00000 D40 D41 D42 1 -0.01003 -0.05196 -0.05487 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03991 0.14178 0.00003 -0.07767 2 R2 0.00096 0.00153 0.00000 0.00584 3 R3 0.00007 0.00465 0.00000 0.01402 4 R4 -0.04968 -0.15336 -0.00005 0.01631 5 R5 -0.00203 -0.00308 0.00000 0.01987 6 R6 0.63795 0.58404 -0.00002 0.02088 7 R7 -0.00601 -0.00178 0.00000 0.03689 8 R8 -0.00503 -0.00734 0.00000 0.04074 9 R9 -0.04968 -0.15336 0.00000 0.05264 10 R10 -0.00503 -0.00734 -0.00005 0.05735 11 R11 -0.00601 -0.00178 0.00000 0.06276 12 R12 0.03991 0.14178 0.00000 0.06422 13 R13 -0.00203 -0.00308 0.00000 0.06597 14 R14 0.00007 0.00465 -0.00003 0.06650 15 R15 0.00096 0.00153 -0.00001 0.07280 16 R16 -0.53679 -0.53411 0.00000 0.07851 17 A1 -0.04273 -0.04162 -0.00004 0.07880 18 A2 -0.01061 -0.03317 0.00000 0.08281 19 A3 -0.01895 -0.01066 0.00001 0.08362 20 A4 -0.00604 0.03076 0.00000 0.08684 21 A5 -0.00634 -0.02598 0.00000 0.08985 22 A6 0.00418 -0.00520 0.00002 0.09587 23 A7 -0.07977 -0.10631 -0.00003 0.11895 24 A8 0.02708 0.04223 0.00000 0.14975 25 A9 0.02018 0.04959 0.00000 0.15030 26 A10 -0.01565 -0.00452 0.00000 0.15904 27 A11 -0.03642 -0.09881 0.00000 0.19256 28 A12 0.02094 0.01499 -0.00015 0.22864 29 A13 -0.07977 -0.10631 0.00002 0.34418 30 A14 -0.03642 -0.09881 0.00000 0.34437 31 A15 -0.01565 -0.00452 0.00000 0.34437 32 A16 0.02018 0.04959 0.00000 0.34437 33 A17 0.02708 0.04223 0.00000 0.34442 34 A18 0.02094 0.01499 0.00000 0.34442 35 A19 -0.00604 0.03076 0.00000 0.34469 36 A20 0.00418 -0.00520 -0.00002 0.34518 37 A21 -0.00634 -0.02598 0.00000 0.34595 38 A22 -0.01061 -0.03317 0.00003 0.34809 39 A23 -0.04273 -0.04162 0.00000 0.38626 40 A24 -0.01895 -0.01066 0.00009 0.39245 41 A25 0.14335 0.08694 0.00000 0.40667 42 A26 0.02515 -0.01972 0.00003 0.44610 43 A27 -0.03304 0.10225 0.000001000.00000 44 A28 0.14335 0.08694 0.000001000.00000 45 A29 -0.03304 0.10225 0.000001000.00000 46 A30 0.02515 -0.01972 0.000001000.00000 47 D1 0.10470 0.06868 0.000001000.00000 48 D2 0.12855 0.07159 0.000001000.00000 49 D3 -0.04980 -0.11054 0.000001000.00000 50 D4 -0.02595 -0.10762 0.000001000.00000 51 D5 0.11951 0.04548 0.000001000.00000 52 D6 0.18216 0.10571 0.000001000.00000 53 D7 0.03527 -0.11906 0.000001000.00000 54 D8 0.09353 0.03835 0.000001000.00000 55 D9 0.15617 0.09858 0.000001000.00000 56 D10 0.00929 -0.12619 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00273 0.00547 0.000001000.00000 59 D13 0.00858 -0.00221 0.000001000.00000 60 D14 -0.00858 0.00221 0.000001000.00000 61 D15 -0.01131 0.00768 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00273 -0.00547 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01131 -0.00768 0.000001000.00000 66 D20 -0.11951 -0.04548 0.000001000.00000 67 D21 -0.09353 -0.03835 0.000001000.00000 68 D22 -0.03527 0.11906 0.000001000.00000 69 D23 -0.00929 0.12619 0.000001000.00000 70 D24 -0.18216 -0.10571 0.000001000.00000 71 D25 -0.15617 -0.09858 0.000001000.00000 72 D26 0.04980 0.11054 0.000001000.00000 73 D27 -0.10470 -0.06868 0.000001000.00000 74 D28 0.02595 0.10762 0.000001000.00000 75 D29 -0.12855 -0.07159 0.000001000.00000 76 D30 -0.00700 0.05196 0.000001000.00000 77 D31 0.01684 0.05487 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00320 -0.00945 0.000001000.00000 80 D34 0.02077 -0.01948 0.000001000.00000 81 D35 -0.02077 0.01948 0.000001000.00000 82 D36 -0.02397 0.01003 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00320 0.00945 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02397 -0.01003 0.000001000.00000 87 D41 0.00700 -0.05196 0.000001000.00000 88 D42 -0.01684 -0.05487 0.000001000.00000 RFO step: Lambda0=1.258409657D-08 Lambda=-3.48916664D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040564 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 0.00006 0.00000 0.00008 0.00008 2.61048 R2 2.02945 -0.00001 0.00000 -0.00004 -0.00004 2.02941 R3 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R4 2.61048 -0.00003 0.00000 -0.00010 -0.00010 2.61038 R5 2.03403 0.00001 0.00000 0.00003 0.00003 2.03406 R6 4.04542 -0.00002 0.00000 -0.00032 -0.00032 4.04510 R7 2.02941 0.00001 0.00000 0.00002 0.00002 2.02942 R8 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03000 R9 2.61048 -0.00003 0.00000 -0.00010 -0.00010 2.61038 R10 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03000 R11 2.02941 0.00001 0.00000 0.00002 0.00002 2.02942 R12 2.61040 0.00006 0.00000 0.00008 0.00008 2.61048 R13 2.03403 0.00001 0.00000 0.00003 0.00003 2.03406 R14 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R15 2.02945 -0.00001 0.00000 -0.00004 -0.00004 2.02941 R16 4.04492 -0.00005 0.00000 -0.00005 -0.00005 4.04488 A1 2.08798 0.00000 0.00000 0.00013 0.00013 2.08811 A2 2.07472 -0.00001 0.00000 -0.00021 -0.00021 2.07451 A3 2.00164 0.00000 0.00000 0.00012 0.00012 2.00176 A4 2.12440 -0.00008 0.00000 -0.00046 -0.00046 2.12394 A5 2.04972 0.00004 0.00000 0.00013 0.00013 2.04984 A6 2.04971 0.00004 0.00000 0.00013 0.00013 2.04984 A7 1.80425 0.00001 0.00000 0.00004 0.00004 1.80429 A8 2.08802 0.00000 0.00000 0.00013 0.00013 2.08816 A9 2.07469 -0.00001 0.00000 -0.00018 -0.00018 2.07451 A10 1.76375 0.00000 0.00000 0.00020 0.00020 1.76395 A11 1.59472 0.00001 0.00000 0.00014 0.00014 1.59486 A12 2.00188 0.00000 0.00000 -0.00016 -0.00016 2.00172 A13 1.80425 0.00001 0.00000 0.00004 0.00004 1.80429 A14 1.59472 0.00001 0.00000 0.00014 0.00014 1.59486 A15 1.76375 0.00000 0.00000 0.00020 0.00020 1.76395 A16 2.07469 -0.00001 0.00000 -0.00018 -0.00018 2.07451 A17 2.08802 0.00000 0.00000 0.00013 0.00013 2.08816 A18 2.00188 0.00000 0.00000 -0.00016 -0.00016 2.00172 A19 2.12440 -0.00008 0.00000 -0.00046 -0.00046 2.12394 A20 2.04971 0.00004 0.00000 0.00013 0.00013 2.04984 A21 2.04972 0.00004 0.00000 0.00013 0.00013 2.04984 A22 2.07472 -0.00001 0.00000 -0.00021 -0.00021 2.07451 A23 2.08798 0.00000 0.00000 0.00013 0.00013 2.08811 A24 2.00164 0.00000 0.00000 0.00012 0.00012 2.00176 A25 1.80436 0.00001 0.00000 -0.00003 -0.00003 1.80433 A26 1.76397 -0.00001 0.00000 -0.00014 -0.00014 1.76383 A27 1.59488 0.00001 0.00000 0.00009 0.00009 1.59497 A28 1.80436 0.00001 0.00000 -0.00003 -0.00003 1.80433 A29 1.59488 0.00001 0.00000 0.00009 0.00009 1.59497 A30 1.76397 -0.00001 0.00000 -0.00014 -0.00014 1.76383 D1 3.07166 0.00002 0.00000 0.00008 0.00008 3.07175 D2 0.30281 0.00001 0.00000 0.00064 0.00064 0.30345 D3 -0.60085 0.00000 0.00000 0.00019 0.00019 -0.60066 D4 2.91348 0.00000 0.00000 0.00075 0.00075 2.91423 D5 -1.13002 -0.00002 0.00000 -0.00026 -0.00026 -1.13028 D6 -3.07127 -0.00003 0.00000 -0.00060 -0.00060 -3.07188 D7 0.60065 0.00000 0.00000 -0.00013 -0.00013 0.60052 D8 1.63883 -0.00002 0.00000 -0.00081 -0.00081 1.63802 D9 -0.30242 -0.00002 0.00000 -0.00116 -0.00116 -0.30358 D10 -2.91368 0.00000 0.00000 -0.00069 -0.00069 -2.91437 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09687 -0.00001 0.00000 -0.00014 -0.00014 2.09672 D13 -2.17042 -0.00001 0.00000 -0.00025 -0.00025 -2.17067 D14 2.17042 0.00001 0.00000 0.00025 0.00025 2.17067 D15 -2.01590 0.00000 0.00000 0.00011 0.00011 -2.01579 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09687 0.00001 0.00000 0.00014 0.00014 -2.09672 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01590 0.00000 0.00000 -0.00011 -0.00011 2.01579 D20 1.13002 0.00002 0.00000 0.00026 0.00026 1.13028 D21 -1.63883 0.00002 0.00000 0.00081 0.00081 -1.63802 D22 -0.60065 0.00000 0.00000 0.00013 0.00013 -0.60052 D23 2.91368 0.00000 0.00000 0.00069 0.00069 2.91437 D24 3.07127 0.00003 0.00000 0.00060 0.00060 3.07188 D25 0.30242 0.00002 0.00000 0.00116 0.00116 0.30358 D26 0.60085 0.00000 0.00000 -0.00019 -0.00019 0.60066 D27 -3.07166 -0.00002 0.00000 -0.00008 -0.00008 -3.07175 D28 -2.91348 0.00000 0.00000 -0.00075 -0.00075 -2.91423 D29 -0.30281 -0.00001 0.00000 -0.00064 -0.00064 -0.30345 D30 1.13007 0.00002 0.00000 0.00022 0.00022 1.13029 D31 -1.63878 0.00002 0.00000 0.00078 0.00078 -1.63800 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09695 0.00001 0.00000 0.00019 0.00019 -2.09676 D34 2.17051 0.00001 0.00000 0.00007 0.00007 2.17058 D35 -2.17051 -0.00001 0.00000 -0.00007 -0.00007 -2.17058 D36 2.01572 0.00000 0.00000 0.00013 0.00013 2.01585 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09695 -0.00001 0.00000 -0.00019 -0.00019 2.09676 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01572 0.00000 0.00000 -0.00013 -0.00013 -2.01585 D41 -1.13007 -0.00002 0.00000 -0.00022 -0.00022 -1.13029 D42 1.63878 -0.00002 0.00000 -0.00078 -0.00078 1.63800 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001533 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.681591D-07 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 1.5041 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5041 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1407 1.5481 4.2663 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5041 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.5041 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1405 3.3666 1.5481 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 119.6326 121.8548 109.768 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8726 121.6677 109.7432 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6857 116.4769 106.6371 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7191 125.3085 125.3085 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 117.4402 118.9501 115.7376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4397 115.7376 118.9501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.376 100.0 54.2541 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.635 112.9032 121.8548 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8711 113.0497 121.6677 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0553 111.4335 110.7195 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3709 112.9242 105.3405 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6992 106.6371 116.4769 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.376 100.0 54.2541 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3709 112.9242 105.3405 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0553 111.4335 110.7195 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8711 113.0497 121.6677 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.635 112.9032 121.8548 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6992 106.6371 116.4769 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.7191 125.3085 125.3085 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 117.4397 115.7376 118.9501 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4402 118.9501 115.7376 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8726 121.6677 109.7432 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6326 121.8548 109.768 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6857 116.4769 106.6371 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.382 60.9232 112.6868 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0682 98.0497 108.2041 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3798 112.0536 109.6098 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.382 60.9232 112.6868 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3798 112.0536 109.6098 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0682 98.0497 108.2041 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9934 179.6225 -120.6589 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3497 0.3603 60.0578 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4261 -0.6622 -3.7723 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9302 -179.9244 176.9444 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7455 -118.6742 -85.8402 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9711 122.8159 -179.6225 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4146 1.6482 0.6622 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8983 60.6091 93.422 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3273 -57.9008 -0.3603 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9416 -179.0686 179.9244 -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) 120.1415 120.4133 118.2479 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3558 -119.588 -115.0222 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3558 119.588 115.0222 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5027 -119.9987 -126.7299 -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) -120.1415 -120.4133 -118.2479 -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) 115.5027 119.9987 126.7299 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7455 118.6742 85.8402 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8983 -60.6091 -93.422 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4146 -1.6482 -0.6622 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9416 179.0686 -179.9244 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9711 -122.8159 179.6225 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3273 57.9008 0.3603 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4261 0.6622 3.7723 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9934 -179.6225 120.6589 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9302 179.9244 -176.9444 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3497 -0.3603 -60.0578 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7485 98.6479 118.6742 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8952 -80.6143 -60.6091 -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) -120.1465 -115.0147 -122.5214 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3611 122.0895 121.5584 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3611 -122.0895 -121.5584 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4924 122.8958 115.9202 -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) 120.1465 115.0147 122.5214 -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) -115.4924 -122.8958 -115.9201 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7485 -98.6479 -118.6742 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8952 80.6143 60.6091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085230 -0.572111 0.221229 2 6 0 0.096105 0.343219 1.239784 3 6 0 1.187184 0.282737 2.084872 4 6 0 0.905864 -1.566937 3.125234 5 6 0 -0.269206 -2.058700 2.590761 6 6 0 -0.366515 -2.421557 1.261463 7 1 0 -0.977578 -0.533155 -0.375048 8 1 0 -0.771653 0.876718 1.587531 9 1 0 -1.183729 -1.832672 3.111447 10 1 0 0.489725 -2.853788 0.777751 11 1 0 -1.313051 -2.738882 0.865579 12 1 0 0.777809 -0.959644 -0.287624 13 1 0 1.262000 0.971308 2.905583 14 1 0 2.129498 -0.051700 1.692196 15 1 0 1.841423 -1.945786 2.757538 16 1 0 0.926557 -1.234225 4.146101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381364 0.000000 3 C 2.413082 1.381406 0.000000 4 C 3.225707 2.803448 2.140744 0.000000 5 C 2.803297 2.779893 2.803448 1.381406 0.000000 6 C 2.140481 2.803297 3.225707 2.413082 1.381364 7 H 1.073941 2.128030 3.376844 4.107070 3.409559 8 H 2.106433 1.076361 2.106467 3.339167 3.142547 9 H 3.339023 3.142547 3.339167 2.106467 1.076361 10 H 2.417920 3.254115 3.468832 2.709212 2.120175 11 H 2.572475 3.409559 4.107070 3.376844 2.128030 12 H 1.074220 2.120175 2.709212 3.468832 3.254115 13 H 3.376822 2.128073 1.073916 2.572502 3.409495 14 H 2.709168 2.120218 1.074243 2.418020 3.254113 15 H 3.468694 3.254113 2.418020 1.074243 2.120218 16 H 4.106912 3.409495 2.572502 1.073916 2.128073 6 7 8 9 10 6 C 0.000000 7 H 2.572475 0.000000 8 H 3.339023 2.425255 0.000000 9 H 2.106433 3.726511 3.135749 0.000000 10 H 1.074220 2.977795 4.020384 3.047829 0.000000 11 H 1.073941 2.552827 3.726511 2.425255 1.808568 12 H 2.417920 1.808568 3.047829 4.020384 2.192213 13 H 4.106912 4.247548 2.425274 3.726430 4.444709 14 H 3.468694 3.762874 3.047883 4.020399 3.372945 15 H 2.709168 4.444703 4.020399 3.047883 2.563418 16 H 3.376822 4.955605 3.726430 2.425274 3.762923 11 12 13 14 15 11 H 0.000000 12 H 2.977795 0.000000 13 H 4.955605 3.762923 0.000000 14 H 4.444703 2.563418 1.808703 0.000000 15 H 3.762874 3.372945 2.977765 2.192146 0.000000 16 H 4.247548 4.444709 2.552603 2.977765 1.808703 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691417 -1.004701 1.070240 2 6 0 0.371313 -0.182169 1.389946 3 6 0 0.371313 1.161764 1.070372 4 6 0 0.371313 1.161764 -1.070372 5 6 0 0.371313 -0.182169 -1.389946 6 6 0 -0.691417 -1.004701 -1.070240 7 1 0 -0.629311 -2.056835 1.276414 8 1 0 1.324369 -0.649693 1.567874 9 1 0 1.324369 -0.649693 -1.567874 10 1 0 -1.686323 -0.600423 -1.096107 11 1 0 -0.629311 -2.056835 -1.276414 12 1 0 -1.686323 -0.600423 1.096107 13 1 0 1.241430 1.756561 1.276302 14 1 0 -0.557414 1.701027 1.096073 15 1 0 -0.557414 1.701027 -1.096073 16 1 0 1.241430 1.756561 -1.276302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343538 3.7576422 2.3793742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09233 -1.03910 -0.94467 -0.87859 Alpha occ. eigenvalues -- -0.77580 -0.72505 -0.66470 -0.62741 -0.61208 Alpha occ. eigenvalues -- -0.56355 -0.54067 -0.52286 -0.50450 -0.48510 Alpha occ. eigenvalues -- -0.47661 -0.31335 -0.29221 Alpha virt. eigenvalues -- 0.14576 0.17048 0.26435 0.28748 0.30572 Alpha virt. eigenvalues -- 0.31829 0.34068 0.35697 0.37651 0.38691 Alpha virt. eigenvalues -- 0.38921 0.42531 0.43033 0.48114 0.53561 Alpha virt. eigenvalues -- 0.59315 0.63313 0.84096 0.87181 0.96812 Alpha virt. eigenvalues -- 0.96901 0.98634 1.00474 1.01016 1.07040 Alpha virt. eigenvalues -- 1.08299 1.09473 1.12973 1.16180 1.18649 Alpha virt. eigenvalues -- 1.25692 1.25796 1.31752 1.32584 1.32654 Alpha virt. eigenvalues -- 1.36844 1.37303 1.37363 1.40824 1.41329 Alpha virt. eigenvalues -- 1.43867 1.46710 1.47397 1.61221 1.78557 Alpha virt. eigenvalues -- 1.84899 1.86616 1.97388 2.11048 2.63465 Alpha virt. eigenvalues -- 2.69490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341828 0.439172 -0.105677 -0.019997 -0.032948 0.081293 2 C 0.439172 5.281823 0.439284 -0.032925 -0.085925 -0.032948 3 C -0.105677 0.439284 5.341790 0.081163 -0.032925 -0.019997 4 C -0.019997 -0.032925 0.081163 5.341790 0.439284 -0.105677 5 C -0.032948 -0.085925 -0.032925 0.439284 5.281823 0.439172 6 C 0.081293 -0.032948 -0.019997 -0.105677 0.439172 5.341828 7 H 0.392464 -0.044255 0.003244 0.000120 0.000418 -0.009478 8 H -0.043485 0.407769 -0.043479 0.000473 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000473 -0.043479 0.407769 -0.043485 10 H -0.016269 -0.000076 0.000331 0.000914 -0.054284 0.395188 11 H -0.009478 0.000418 0.000120 0.003244 -0.044255 0.392464 12 H 0.395188 -0.054284 0.000914 0.000331 -0.000076 -0.016269 13 H 0.003243 -0.044254 0.392464 -0.009470 0.000418 0.000120 14 H 0.000917 -0.054286 0.395191 -0.016259 -0.000077 0.000331 15 H 0.000331 -0.000077 -0.016259 0.395191 -0.054286 0.000917 16 H 0.000120 0.000418 -0.009470 0.392464 -0.044254 0.003243 7 8 9 10 11 12 1 C 0.392464 -0.043485 0.000473 -0.016269 -0.009478 0.395188 2 C -0.044255 0.407769 -0.000294 -0.000076 0.000418 -0.054284 3 C 0.003244 -0.043479 0.000473 0.000331 0.000120 0.000914 4 C 0.000120 0.000473 -0.043479 0.000914 0.003244 0.000331 5 C 0.000418 -0.000294 0.407769 -0.054284 -0.044255 -0.000076 6 C -0.009478 0.000473 -0.043485 0.395188 0.392464 -0.016269 7 H 0.468363 -0.002373 -0.000007 0.000226 -0.000080 -0.023487 8 H -0.002373 0.469749 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469749 0.002374 -0.002373 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477403 -0.023487 -0.001573 11 H -0.000080 -0.000007 -0.002373 -0.023487 0.468363 0.000226 12 H -0.023487 0.002374 -0.000006 -0.001573 0.000226 0.477403 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002373 0.001741 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000917 0.000331 0.000120 2 C -0.044254 -0.054286 -0.000077 0.000418 3 C 0.392464 0.395191 -0.016259 -0.009470 4 C -0.009470 -0.016259 0.395191 0.392464 5 C 0.000418 -0.000077 -0.054286 -0.044254 6 C 0.000120 0.000331 0.000917 0.003243 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002371 10 H -0.000004 -0.000069 0.001741 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468326 -0.023475 0.000225 -0.000080 14 H -0.023475 0.477381 -0.001572 0.000225 15 H 0.000225 -0.001572 0.477381 -0.023475 16 H -0.000080 0.000225 -0.023475 0.468326 Mulliken atomic charges: 1 1 C -0.427176 2 C -0.219560 3 C -0.427168 4 C -0.427168 5 C -0.219560 6 C -0.427176 7 H 0.214937 8 H 0.208776 9 H 0.208776 10 H 0.217621 11 H 0.214937 12 H 0.217621 13 H 0.214952 14 H 0.217619 15 H 0.217619 16 H 0.214952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 2 C -0.010785 3 C 0.005402 4 C 0.005402 5 C -0.010785 6 C 0.005383 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): = 587.9234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1418 Y= 0.0697 Z= 0.0000 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0594 YY= -35.7968 ZZ= -44.8203 XY= 0.1702 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8327 YY= 3.0954 ZZ= -5.9281 XY= 0.1702 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2814 YYY= -1.3908 ZZZ= 0.0000 XYY= 0.2872 XXY= 1.3905 XXZ= 0.0000 XZZ= 2.0259 YZZ= -0.9970 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.4758 YYYY= -267.3672 ZZZZ= -435.3170 XXXY= -44.7384 XXXZ= 0.0000 YYYX= -41.7465 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2877 XXZZ= -83.8646 YYZZ= -108.6572 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0143 N-N= 2.288146807343D+02 E-N=-9.959749253941D+02 KE= 2.312134638885D+02 Symmetry A' KE= 1.154369030518D+02 Symmetry A" KE= 1.157765608367D+02 Atom 6 needs constant BL= 1.5040638400 but is 1.3813635194 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|14-Dec-2009|0||# opt=qst2 freq hf/3-21g geom=connectivity||Boat Opt||0,1|C,-0.0852301105,-0.57211116 88,0.2212292924|C,0.0961054452,0.3432187229,1.2397840422|C,1.18718368, 0.2827366422,2.0848718063|C,0.9058637738,-1.5669365034,3.1252337747|C, -0.269206453,-2.0587002067,2.5907606249|C,-0.3665154471,-2.4215570207, 1.2614634178|H,-0.9775783197,-0.533155409,-0.3750475677|H,-0.771653152 6,0.8767175716,1.5875310306|H,-1.1837288389,-1.8326723942,3.1114469098 |H,0.4897252308,-2.8537879035,0.7777514671|H,-1.3130509915,-2.73888198 09,0.865579212|H,0.7778088222,-0.9596436533,-0.2876235939|H,1.26200003 11,0.9713083538,2.9055833996|H,2.1294979786,-0.0516997659,1.6921958829 |H,1.8414232753,-1.9457855769,2.7575380744|H,0.9265567631,-1.234224888 5,4.1461014396||Version=IA32W-G03RevE.01|State=1-A'|HF=-231.6028023|RM SD=7.786e-009|RMSF=3.876e-005|Thermal=0.|Dipole=0.0522235,-0.0222222,- 0.0253876|PG=CS [X(C6H10)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 14 17:22:50 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; -------- Boat Opt -------- Redundant internal coordinates taken from checkpoint file: BoatOpt.chk Charge = 0 Multiplicity = 1 C,0,-0.0852301105,-0.5721111688,0.2212292924 C,0,0.0961054452,0.3432187229,1.2397840422 C,0,1.18718368,0.2827366422,2.0848718063 C,0,0.9058637738,-1.5669365034,3.1252337747 C,0,-0.269206453,-2.0587002067,2.5907606249 C,0,-0.3665154471,-2.4215570207,1.2614634178 H,0,-0.9775783197,-0.533155409,-0.3750475677 H,0,-0.7716531526,0.8767175716,1.5875310306 H,0,-1.1837288389,-1.8326723942,3.1114469098 H,0,0.4897252308,-2.8537879035,0.7777514671 H,0,-1.3130509915,-2.7388819809,0.865579212 H,0,0.7778088222,-0.9596436533,-0.2876235939 H,0,1.2620000311,0.9713083538,2.9055833996 H,0,2.1294979786,-0.0516997659,1.6921958829 H,0,1.8414232753,-1.9457855769,2.7575380744 H,0,0.9265567631,-1.2342248885,4.1461014396 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) 1.0742 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) 2.1407 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 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) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1405 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6326 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8726 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6857 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7191 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4402 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4397 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.376 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.635 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8711 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0553 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3709 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6992 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.376 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3709 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0553 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8711 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.635 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6992 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.7191 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4397 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4402 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8726 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6326 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6857 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.382 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0682 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3798 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.382 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3798 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0682 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9934 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3497 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4261 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9302 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7455 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9711 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4146 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8983 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3273 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9416 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1415 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3558 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3558 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5027 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1415 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5027 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7455 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8983 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4146 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9416 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9711 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3273 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4261 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9934 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9302 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3497 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7485 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8952 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1465 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3611 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3611 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4924 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1465 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4924 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7485 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8952 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 -0.085230 -0.572111 0.221229 2 6 0 0.096105 0.343219 1.239784 3 6 0 1.187184 0.282737 2.084872 4 6 0 0.905864 -1.566937 3.125234 5 6 0 -0.269206 -2.058700 2.590761 6 6 0 -0.366515 -2.421557 1.261463 7 1 0 -0.977578 -0.533155 -0.375048 8 1 0 -0.771653 0.876718 1.587531 9 1 0 -1.183729 -1.832672 3.111447 10 1 0 0.489725 -2.853788 0.777751 11 1 0 -1.313051 -2.738882 0.865579 12 1 0 0.777809 -0.959644 -0.287624 13 1 0 1.262000 0.971308 2.905583 14 1 0 2.129498 -0.051700 1.692196 15 1 0 1.841423 -1.945786 2.757538 16 1 0 0.926557 -1.234225 4.146101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381364 0.000000 3 C 2.413082 1.381406 0.000000 4 C 3.225707 2.803448 2.140744 0.000000 5 C 2.803297 2.779893 2.803448 1.381406 0.000000 6 C 2.140481 2.803297 3.225707 2.413082 1.381364 7 H 1.073941 2.128030 3.376844 4.107070 3.409559 8 H 2.106433 1.076361 2.106467 3.339167 3.142547 9 H 3.339023 3.142547 3.339167 2.106467 1.076361 10 H 2.417920 3.254115 3.468832 2.709212 2.120175 11 H 2.572475 3.409559 4.107070 3.376844 2.128030 12 H 1.074220 2.120175 2.709212 3.468832 3.254115 13 H 3.376822 2.128073 1.073916 2.572502 3.409495 14 H 2.709168 2.120218 1.074243 2.418020 3.254113 15 H 3.468694 3.254113 2.418020 1.074243 2.120218 16 H 4.106912 3.409495 2.572502 1.073916 2.128073 6 7 8 9 10 6 C 0.000000 7 H 2.572475 0.000000 8 H 3.339023 2.425255 0.000000 9 H 2.106433 3.726511 3.135749 0.000000 10 H 1.074220 2.977795 4.020384 3.047829 0.000000 11 H 1.073941 2.552827 3.726511 2.425255 1.808568 12 H 2.417920 1.808568 3.047829 4.020384 2.192213 13 H 4.106912 4.247548 2.425274 3.726430 4.444709 14 H 3.468694 3.762874 3.047883 4.020399 3.372945 15 H 2.709168 4.444703 4.020399 3.047883 2.563418 16 H 3.376822 4.955605 3.726430 2.425274 3.762923 11 12 13 14 15 11 H 0.000000 12 H 2.977795 0.000000 13 H 4.955605 3.762923 0.000000 14 H 4.444703 2.563418 1.808703 0.000000 15 H 3.762874 3.372945 2.977765 2.192146 0.000000 16 H 4.247548 4.444709 2.552603 2.977765 1.808703 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691417 -1.004701 1.070240 2 6 0 0.371313 -0.182169 1.389946 3 6 0 0.371313 1.161764 1.070372 4 6 0 0.371313 1.161764 -1.070372 5 6 0 0.371313 -0.182169 -1.389946 6 6 0 -0.691417 -1.004701 -1.070240 7 1 0 -0.629311 -2.056835 1.276414 8 1 0 1.324369 -0.649693 1.567874 9 1 0 1.324369 -0.649693 -1.567874 10 1 0 -1.686323 -0.600423 -1.096107 11 1 0 -0.629311 -2.056835 -1.276414 12 1 0 -1.686323 -0.600423 1.096107 13 1 0 1.241430 1.756561 1.276302 14 1 0 -0.557414 1.701027 1.096073 15 1 0 -0.557414 1.701027 -1.096073 16 1 0 1.241430 1.756561 -1.276302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343538 3.7576422 2.3793742 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8146807343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: BoatOpt.chk Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.602802258 A.U. after 1 cycles Convg = 0.1120D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652246. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 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= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 193 with in-core refinement. Isotropic polarizability for W= 0.000000 62.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09233 -1.03910 -0.94467 -0.87859 Alpha occ. eigenvalues -- -0.77580 -0.72505 -0.66470 -0.62741 -0.61208 Alpha occ. eigenvalues -- -0.56355 -0.54067 -0.52286 -0.50450 -0.48510 Alpha occ. eigenvalues -- -0.47661 -0.31335 -0.29221 Alpha virt. eigenvalues -- 0.14576 0.17048 0.26435 0.28748 0.30572 Alpha virt. eigenvalues -- 0.31829 0.34068 0.35697 0.37651 0.38691 Alpha virt. eigenvalues -- 0.38921 0.42531 0.43033 0.48114 0.53561 Alpha virt. eigenvalues -- 0.59315 0.63313 0.84096 0.87181 0.96812 Alpha virt. eigenvalues -- 0.96901 0.98634 1.00474 1.01016 1.07040 Alpha virt. eigenvalues -- 1.08299 1.09473 1.12973 1.16180 1.18649 Alpha virt. eigenvalues -- 1.25692 1.25796 1.31752 1.32584 1.32654 Alpha virt. eigenvalues -- 1.36844 1.37303 1.37363 1.40824 1.41329 Alpha virt. eigenvalues -- 1.43867 1.46710 1.47397 1.61221 1.78557 Alpha virt. eigenvalues -- 1.84899 1.86616 1.97388 2.11048 2.63465 Alpha virt. eigenvalues -- 2.69490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341828 0.439172 -0.105677 -0.019997 -0.032948 0.081293 2 C 0.439172 5.281823 0.439284 -0.032925 -0.085925 -0.032948 3 C -0.105677 0.439284 5.341790 0.081163 -0.032925 -0.019997 4 C -0.019997 -0.032925 0.081163 5.341790 0.439284 -0.105677 5 C -0.032948 -0.085925 -0.032925 0.439284 5.281823 0.439172 6 C 0.081293 -0.032948 -0.019997 -0.105677 0.439172 5.341828 7 H 0.392464 -0.044255 0.003244 0.000120 0.000418 -0.009478 8 H -0.043485 0.407769 -0.043479 0.000473 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000473 -0.043479 0.407769 -0.043485 10 H -0.016269 -0.000076 0.000331 0.000914 -0.054284 0.395188 11 H -0.009478 0.000418 0.000120 0.003244 -0.044255 0.392464 12 H 0.395188 -0.054284 0.000914 0.000331 -0.000076 -0.016269 13 H 0.003243 -0.044254 0.392464 -0.009470 0.000418 0.000120 14 H 0.000917 -0.054286 0.395191 -0.016259 -0.000077 0.000331 15 H 0.000331 -0.000077 -0.016259 0.395191 -0.054286 0.000917 16 H 0.000120 0.000418 -0.009470 0.392464 -0.044254 0.003243 7 8 9 10 11 12 1 C 0.392464 -0.043485 0.000473 -0.016269 -0.009478 0.395188 2 C -0.044255 0.407769 -0.000294 -0.000076 0.000418 -0.054284 3 C 0.003244 -0.043479 0.000473 0.000331 0.000120 0.000914 4 C 0.000120 0.000473 -0.043479 0.000914 0.003244 0.000331 5 C 0.000418 -0.000294 0.407769 -0.054284 -0.044255 -0.000076 6 C -0.009478 0.000473 -0.043485 0.395188 0.392464 -0.016269 7 H 0.468363 -0.002373 -0.000007 0.000226 -0.000080 -0.023487 8 H -0.002373 0.469749 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469749 0.002374 -0.002373 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477403 -0.023487 -0.001573 11 H -0.000080 -0.000007 -0.002373 -0.023487 0.468363 0.000226 12 H -0.023487 0.002374 -0.000006 -0.001573 0.000226 0.477403 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002373 0.001741 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000917 0.000331 0.000120 2 C -0.044254 -0.054286 -0.000077 0.000418 3 C 0.392464 0.395191 -0.016259 -0.009470 4 C -0.009470 -0.016259 0.395191 0.392464 5 C 0.000418 -0.000077 -0.054286 -0.044254 6 C 0.000120 0.000331 0.000917 0.003243 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002371 10 H -0.000004 -0.000069 0.001741 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468326 -0.023475 0.000225 -0.000080 14 H -0.023475 0.477381 -0.001572 0.000225 15 H 0.000225 -0.001572 0.477381 -0.023475 16 H -0.000080 0.000225 -0.023475 0.468326 Mulliken atomic charges: 1 1 C -0.427176 2 C -0.219560 3 C -0.427168 4 C -0.427168 5 C -0.219560 6 C -0.427176 7 H 0.214937 8 H 0.208776 9 H 0.208776 10 H 0.217621 11 H 0.214937 12 H 0.217621 13 H 0.214952 14 H 0.217619 15 H 0.217619 16 H 0.214952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 2 C -0.010785 3 C 0.005402 4 C 0.005402 5 C -0.010785 6 C 0.005383 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 0.064408 2 C -0.168687 3 C 0.064317 4 C 0.064317 5 C -0.168687 6 C 0.064408 7 H 0.004863 8 H 0.022811 9 H 0.022811 10 H 0.003663 11 H 0.004863 12 H 0.003663 13 H 0.004924 14 H 0.003702 15 H 0.003702 16 H 0.004924 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072934 2 C -0.145877 3 C 0.072943 4 C 0.072943 5 C -0.145877 6 C 0.072934 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): = 587.9234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1418 Y= 0.0697 Z= 0.0000 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0594 YY= -35.7968 ZZ= -44.8203 XY= 0.1702 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8327 YY= 3.0954 ZZ= -5.9281 XY= 0.1702 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2814 YYY= -1.3908 ZZZ= 0.0000 XYY= 0.2872 XXY= 1.3905 XXZ= 0.0000 XZZ= 2.0259 YZZ= -0.9970 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.4758 YYYY= -267.3672 ZZZZ= -435.3170 XXXY= -44.7384 XXXZ= 0.0000 YYYX= -41.7465 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2877 XXZZ= -83.8646 YYZZ= -108.6572 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0143 N-N= 2.288146807343D+02 E-N=-9.959749253682D+02 KE= 2.312134638736D+02 Symmetry A' KE= 1.154369030464D+02 Symmetry A" KE= 1.157765608271D+02 Exact polarizability: 54.968 9.459 69.617 0.000 0.000 63.775 Approx polarizability: 52.740 10.514 69.026 0.000 0.000 59.567 Full mass-weighted force constant matrix: Low frequencies --- -839.6772 -3.6725 -2.1109 -0.0006 0.0009 0.0015 Low frequencies --- 3.7887 155.1838 381.6888 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4870087 0.9931676 6.2327678 Diagonal vibrational hyperpolarizability: -4.9140326 10.7499003 0.0000061 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 A' A" A' Frequencies -- -839.6772 155.1838 381.6888 Red. masses -- 8.4487 2.2253 5.3916 Frc consts -- 3.5097 0.0316 0.4628 IR Inten -- 1.5854 0.0000 0.0602 Raman Activ -- 26.9761 0.1957 42.3992 Depolar (P) -- 0.7500 0.7500 0.1873 Depolar (U) -- 0.8571 0.8571 0.3155 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.40 0.12 -0.11 0.01 0.00 -0.01 0.29 2 6 -0.05 -0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 0.07 -0.40 -0.16 0.03 -0.01 0.01 0.01 0.29 4 6 0.00 0.07 0.40 0.16 -0.03 -0.01 0.01 0.01 -0.29 5 6 -0.05 -0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 0.05 0.04 -0.40 -0.12 0.11 0.01 0.00 -0.01 -0.29 7 1 0.02 -0.03 0.02 0.31 -0.11 -0.05 -0.02 -0.01 0.28 8 1 -0.02 -0.05 0.00 0.08 0.17 0.00 -0.03 0.01 0.36 9 1 -0.02 -0.05 0.00 -0.08 -0.17 0.00 -0.03 0.01 -0.36 10 1 0.05 0.04 0.27 -0.06 0.27 0.12 0.00 0.00 -0.08 11 1 0.02 -0.03 -0.02 -0.31 0.11 -0.05 -0.02 -0.01 -0.28 12 1 0.05 0.04 -0.27 0.06 -0.27 0.12 0.00 0.00 0.08 13 1 -0.03 0.00 -0.02 -0.28 0.18 0.05 0.00 0.02 0.28 14 1 0.00 0.07 0.27 -0.25 -0.12 -0.12 0.00 0.00 0.08 15 1 0.00 0.07 -0.27 0.25 0.12 -0.12 0.00 0.00 -0.08 16 1 -0.03 0.00 0.02 0.28 -0.18 0.05 0.00 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.0611 441.6398 459.0191 Red. masses -- 4.5459 2.1405 2.1541 Frc consts -- 0.4180 0.2460 0.2674 IR Inten -- 0.0000 12.1618 0.0035 Raman Activ -- 21.1142 18.2114 1.7996 Depolar (P) -- 0.7500 0.7500 0.1134 Depolar (U) -- 0.8571 0.8571 0.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 -0.21 0.08 -0.04 -0.08 0.02 -0.06 -0.07 2 6 0.06 0.12 0.00 -0.01 0.00 0.15 -0.11 0.05 0.14 3 6 0.03 0.17 0.21 0.08 -0.04 -0.08 0.06 0.02 -0.07 4 6 -0.03 -0.17 0.21 -0.08 0.04 -0.08 0.06 0.02 0.07 5 6 -0.06 -0.12 0.00 0.01 0.00 0.15 -0.11 0.05 -0.14 6 6 -0.11 -0.13 -0.21 -0.08 0.04 -0.08 0.02 -0.06 0.07 7 1 0.10 0.12 -0.23 0.08 -0.04 -0.04 0.13 -0.04 0.03 8 1 0.07 0.15 0.00 -0.06 0.03 0.54 -0.16 0.08 0.47 9 1 -0.07 -0.15 0.00 0.06 -0.03 0.54 -0.16 0.08 -0.47 10 1 -0.11 -0.13 -0.22 -0.05 0.10 -0.24 -0.04 -0.21 0.18 11 1 -0.10 -0.12 -0.23 -0.08 0.04 -0.04 0.13 -0.04 -0.03 12 1 0.11 0.13 -0.22 0.05 -0.10 -0.24 -0.04 -0.21 -0.18 13 1 0.04 0.16 0.23 0.08 -0.04 -0.04 0.11 -0.08 0.03 14 1 0.04 0.17 0.22 0.11 0.02 -0.24 0.14 0.16 -0.18 15 1 -0.04 -0.17 0.22 -0.11 -0.02 -0.24 0.14 0.16 0.18 16 1 -0.04 -0.16 0.23 -0.08 0.04 -0.04 0.11 -0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.5652 494.0080 858.2595 Red. masses -- 1.7180 1.8143 1.4368 Frc consts -- 0.2138 0.2609 0.6236 IR Inten -- 2.7874 0.0425 0.1291 Raman Activ -- 0.6407 8.2259 5.1424 Depolar (P) -- 0.7500 0.1971 0.7310 Depolar (U) -- 0.8571 0.3292 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 0.02 0.08 -0.05 0.00 0.04 0.00 2 6 0.11 -0.05 0.03 0.07 -0.04 0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 -0.01 -0.05 -0.07 -0.05 -0.03 -0.03 0.00 4 6 0.06 0.07 -0.01 -0.05 -0.07 0.05 -0.03 -0.03 0.00 5 6 -0.11 0.05 0.03 0.07 -0.04 -0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 -0.02 0.02 0.08 0.05 0.00 0.04 0.00 7 1 -0.27 0.09 0.03 -0.24 0.08 0.01 0.13 -0.03 -0.38 8 1 0.09 -0.04 0.13 0.04 -0.02 0.31 0.06 -0.03 -0.23 9 1 -0.09 0.04 0.13 0.04 -0.02 -0.31 0.06 -0.03 0.23 10 1 -0.12 -0.35 -0.09 0.11 0.30 0.12 -0.04 -0.07 -0.21 11 1 0.27 -0.09 0.03 -0.24 0.08 -0.01 0.13 -0.03 0.38 12 1 0.12 0.35 -0.09 0.11 0.30 -0.12 -0.04 -0.07 0.21 13 1 -0.23 0.16 0.03 -0.21 0.14 0.01 0.10 -0.08 -0.38 14 1 -0.20 -0.30 -0.09 -0.17 -0.27 -0.12 0.03 0.07 0.21 15 1 0.20 0.30 -0.09 -0.17 -0.27 0.12 0.03 0.07 -0.21 16 1 0.23 -0.16 0.03 -0.21 0.14 -0.01 0.10 -0.08 0.38 10 11 12 A' A" A' Frequencies -- 865.2615 871.9317 886.0713 Red. masses -- 1.2601 1.4577 1.0879 Frc consts -- 0.5558 0.6530 0.5032 IR Inten -- 15.7660 71.4748 7.4603 Raman Activ -- 1.1277 6.2656 0.6359 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 0.04 0.01 -0.04 -0.01 0.03 -0.03 -0.02 0.03 0.01 2 6 -0.03 -0.06 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 3 6 -0.02 0.04 0.04 -0.03 -0.02 -0.03 0.04 0.00 -0.01 4 6 -0.02 0.04 -0.04 0.03 0.02 -0.03 0.04 0.00 0.01 5 6 -0.03 -0.06 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 6 6 0.04 0.01 0.04 0.01 -0.03 -0.03 -0.02 0.03 -0.01 7 1 -0.07 -0.04 -0.29 0.03 -0.03 -0.38 0.21 -0.03 -0.37 8 1 -0.03 -0.06 0.00 0.08 -0.04 -0.38 -0.04 -0.08 0.00 9 1 -0.03 -0.06 0.00 -0.08 0.04 -0.38 -0.04 -0.08 0.00 10 1 0.08 0.09 0.37 0.02 0.01 0.12 -0.09 -0.15 -0.18 11 1 -0.07 -0.04 0.29 -0.03 0.03 -0.38 0.21 -0.03 0.37 12 1 0.08 0.09 -0.37 -0.02 -0.01 0.12 -0.09 -0.15 0.18 13 1 0.01 -0.08 0.29 0.04 -0.01 -0.38 -0.15 0.15 0.37 14 1 0.03 0.12 0.37 -0.01 0.02 0.12 -0.07 -0.17 -0.18 15 1 0.03 0.12 -0.37 0.01 -0.02 0.12 -0.07 -0.17 0.18 16 1 0.01 -0.08 -0.29 -0.04 0.01 -0.38 -0.15 0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.1425 1085.1108 1105.9251 Red. masses -- 1.2291 1.0426 1.8272 Frc consts -- 0.6971 0.7233 1.3167 IR Inten -- 0.0000 0.0000 2.6390 Raman Activ -- 0.7732 3.8134 7.0772 Depolar (P) -- 0.7500 0.7500 0.0510 Depolar (U) -- 0.8571 0.8571 0.0971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 -0.01 0.04 0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 0.01 -0.05 -0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 0.01 -0.05 -0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 -0.01 0.04 0.10 -0.04 7 1 0.22 0.02 -0.27 0.20 0.08 0.25 0.30 0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 -0.10 0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 -0.10 0.05 -0.41 10 1 0.13 0.16 0.27 0.12 0.23 -0.24 -0.02 -0.07 0.09 11 1 -0.22 -0.02 -0.27 -0.20 -0.08 0.25 0.30 0.08 0.18 12 1 -0.13 -0.16 0.27 -0.12 -0.23 -0.24 -0.02 -0.07 -0.09 13 1 -0.12 0.18 0.27 -0.06 0.20 -0.25 0.12 -0.28 -0.18 14 1 -0.05 -0.20 -0.27 -0.11 -0.23 0.24 0.04 0.06 -0.09 15 1 0.05 0.20 -0.27 0.11 0.23 0.24 0.04 0.06 0.09 16 1 0.12 -0.18 0.27 0.06 -0.20 -0.25 0.12 -0.28 0.18 16 17 18 A' A" A' Frequencies -- 1119.2060 1131.1618 1160.5481 Red. masses -- 1.0768 1.9125 1.2592 Frc consts -- 0.7947 1.4418 0.9992 IR Inten -- 0.2041 26.5196 0.1547 Raman Activ -- 0.0002 0.1116 19.3934 Depolar (P) -- 0.7116 0.7500 0.3179 Depolar (U) -- 0.8315 0.8571 0.4824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.05 0.13 -0.01 0.03 0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.02 0.01 0.03 3 6 0.04 0.00 0.01 -0.07 -0.12 -0.01 -0.03 -0.06 -0.03 4 6 0.04 0.00 -0.01 0.07 0.12 -0.01 -0.03 -0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 -0.03 -0.02 0.01 -0.03 6 6 -0.02 0.03 0.01 -0.05 -0.13 -0.01 0.03 0.05 0.03 7 1 0.21 0.08 0.19 0.38 0.17 0.05 0.18 0.14 0.36 8 1 -0.12 -0.24 0.00 -0.07 0.03 0.18 0.00 0.00 -0.13 9 1 -0.12 -0.24 0.00 0.07 -0.03 0.18 0.00 0.00 0.13 10 1 -0.12 -0.22 0.25 0.02 0.08 0.17 0.00 -0.03 -0.24 11 1 0.21 0.08 -0.19 -0.38 -0.17 0.05 0.18 0.14 -0.36 12 1 -0.12 -0.22 -0.25 -0.02 -0.08 0.17 0.00 -0.03 0.24 13 1 -0.07 0.22 -0.19 0.10 -0.40 0.05 0.00 -0.22 0.36 14 1 -0.10 -0.23 0.25 0.05 0.07 0.17 0.02 0.02 0.24 15 1 -0.10 -0.23 -0.25 -0.05 -0.07 0.17 0.02 0.02 -0.24 16 1 -0.07 0.22 0.19 -0.10 0.40 0.05 0.00 -0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5317 1188.1346 1197.9125 Red. masses -- 1.2214 1.2194 1.2365 Frc consts -- 0.9726 1.0142 1.0454 IR Inten -- 31.4789 0.0000 0.0005 Raman Activ -- 2.9758 5.4506 6.9387 Depolar (P) -- 0.7500 0.1526 0.7500 Depolar (U) -- 0.8571 0.2648 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.04 -0.03 -0.02 0.00 -0.01 -0.07 2 6 0.03 -0.02 -0.06 0.05 -0.02 -0.03 -0.01 -0.01 0.00 3 6 -0.02 0.03 0.03 0.00 0.05 -0.02 0.00 -0.01 0.07 4 6 0.02 -0.03 0.03 0.00 0.05 0.02 0.00 0.01 0.07 5 6 -0.03 0.02 -0.06 0.05 -0.02 0.03 0.01 0.01 0.00 6 6 0.03 0.00 0.03 -0.04 -0.03 0.02 0.00 0.01 -0.07 7 1 -0.01 -0.07 -0.35 -0.04 -0.04 -0.03 -0.01 0.06 0.33 8 1 -0.05 0.02 0.46 -0.02 0.01 0.44 -0.01 -0.01 0.00 9 1 0.05 -0.02 0.46 -0.02 0.01 -0.44 0.01 0.01 0.00 10 1 0.04 0.01 0.09 -0.03 -0.01 -0.38 -0.01 -0.02 0.36 11 1 0.01 0.07 -0.35 -0.04 -0.04 0.03 0.01 -0.06 0.33 12 1 -0.04 -0.01 0.09 -0.03 -0.01 0.38 0.01 0.02 0.36 13 1 0.05 0.05 -0.35 0.00 0.06 -0.03 0.06 0.03 -0.33 14 1 -0.02 0.03 0.09 -0.01 0.03 0.38 0.01 0.02 -0.36 15 1 0.02 -0.03 0.09 -0.01 0.03 -0.38 -0.01 -0.02 -0.36 16 1 -0.05 -0.05 -0.35 0.00 0.06 0.03 -0.06 -0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2479 1396.7394 1403.0521 Red. masses -- 1.2707 1.4489 2.0925 Frc consts -- 1.1111 1.6654 2.4270 IR Inten -- 20.3704 3.5330 2.1123 Raman Activ -- 3.2395 7.0265 2.6017 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 0.02 0.03 0.07 -0.07 -0.02 0.02 0.09 -0.02 0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 -0.04 3 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 0.07 -0.06 0.03 4 6 0.01 0.03 0.07 0.03 -0.06 0.02 -0.07 0.06 0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 -0.04 6 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 -0.09 0.02 0.03 7 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 -0.06 -0.05 -0.15 8 1 0.02 -0.01 -0.15 0.22 0.45 0.00 -0.16 0.08 -0.04 9 1 -0.02 0.01 -0.15 0.22 0.45 0.00 0.16 -0.08 -0.04 10 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 -0.24 -0.34 0.06 11 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 0.06 0.05 -0.15 12 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 0.24 0.34 0.06 13 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 0.08 -0.15 14 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 -0.12 -0.40 0.06 15 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 0.12 0.40 0.06 16 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 -0.08 -0.15 25 26 27 A' A" A' Frequencies -- 1417.6000 1423.8857 1583.1727 Red. masses -- 1.8759 1.3462 1.3347 Frc consts -- 2.2211 1.6081 1.9710 IR Inten -- 0.1062 0.0000 10.4308 Raman Activ -- 9.9284 8.9243 0.0179 Depolar (P) -- 0.0506 0.7500 0.7499 Depolar (U) -- 0.0963 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.01 -0.07 -0.01 -0.02 0.02 -0.02 0.02 2 6 -0.14 0.07 -0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 0.01 0.03 -0.06 0.02 -0.03 0.01 -0.02 4 6 0.07 -0.05 -0.01 -0.03 0.06 0.02 -0.03 0.01 0.02 5 6 -0.14 0.07 0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 -0.01 0.07 0.01 -0.02 0.02 -0.02 -0.02 7 1 -0.09 -0.05 -0.10 -0.08 -0.02 0.01 -0.30 -0.06 -0.08 8 1 -0.15 0.07 -0.02 0.28 0.56 0.00 -0.21 -0.44 0.00 9 1 -0.15 0.07 0.02 -0.28 -0.56 0.00 -0.21 -0.44 0.00 10 1 0.22 0.33 -0.20 0.13 0.15 -0.02 -0.04 -0.15 -0.01 11 1 -0.09 -0.05 0.10 0.08 0.02 0.01 -0.30 -0.06 0.08 12 1 0.22 0.33 0.20 -0.13 -0.15 -0.02 -0.04 -0.15 0.01 13 1 -0.02 0.10 -0.10 0.04 -0.07 -0.01 0.13 -0.28 0.08 14 1 -0.12 -0.38 0.20 -0.04 -0.20 0.02 -0.09 -0.12 -0.01 15 1 -0.12 -0.38 -0.20 0.04 0.20 0.02 -0.09 -0.12 0.01 16 1 -0.02 0.10 0.10 -0.04 0.07 -0.01 0.13 -0.28 -0.08 28 29 30 A" A" A' Frequencies -- 1599.8371 1671.4547 1687.0970 Red. masses -- 1.1979 1.2693 1.3867 Frc consts -- 1.8064 2.0892 2.3255 IR Inten -- 0.0000 0.5758 3.4451 Raman Activ -- 9.3525 3.5306 18.2039 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 0.00 0.00 0.06 0.04 0.01 0.00 0.02 -0.02 2 6 -0.04 -0.08 0.00 -0.02 0.01 -0.02 -0.02 -0.07 0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 0.01 0.00 0.10 0.01 4 6 -0.02 0.02 0.00 -0.01 0.07 0.01 0.00 0.10 -0.01 5 6 0.04 0.08 0.00 0.02 -0.01 -0.02 -0.02 -0.07 -0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 0.01 0.00 0.02 0.02 7 1 0.36 0.04 0.03 -0.37 0.01 -0.03 0.04 0.03 0.05 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 0.10 0.15 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 0.10 0.15 0.00 10 1 -0.08 -0.25 -0.05 0.08 0.31 0.04 -0.02 -0.03 -0.03 11 1 -0.36 -0.04 0.03 0.37 -0.01 -0.03 0.04 0.03 -0.05 12 1 0.08 0.25 -0.05 -0.08 -0.31 0.04 -0.02 -0.03 0.03 13 1 -0.19 0.31 -0.03 -0.23 0.29 -0.03 0.31 -0.33 -0.04 14 1 0.15 0.22 0.05 0.20 0.26 0.04 -0.28 -0.38 -0.11 15 1 -0.15 -0.22 0.05 -0.20 -0.26 0.04 -0.28 -0.38 0.11 16 1 0.19 -0.31 -0.03 0.23 -0.29 -0.03 0.31 -0.33 0.04 31 32 33 A' A" A" Frequencies -- 1687.1995 1747.8061 3302.0727 Red. masses -- 1.3362 2.8588 1.0710 Frc consts -- 2.2410 5.1454 6.8803 IR Inten -- 5.0482 0.0000 0.4067 Raman Activ -- 15.7535 22.4794 20.6553 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 -0.08 -0.06 0.01 -0.09 -0.10 -0.02 0.01 0.01 0.00 2 6 0.04 0.04 0.01 0.10 0.20 0.00 0.04 -0.02 0.01 3 6 -0.01 0.01 -0.01 -0.02 -0.13 0.02 0.00 -0.02 0.00 4 6 -0.01 0.01 0.01 0.02 0.13 0.02 0.00 0.02 0.00 5 6 0.04 0.04 -0.01 -0.10 -0.20 0.00 -0.04 0.02 0.01 6 6 -0.08 -0.06 -0.01 0.09 0.10 -0.02 -0.01 -0.01 0.00 7 1 0.46 -0.03 -0.03 0.18 -0.09 -0.01 0.02 -0.25 0.05 8 1 -0.04 -0.14 0.00 -0.17 -0.34 0.00 -0.48 0.24 -0.09 9 1 -0.04 -0.14 0.00 0.17 0.34 0.00 0.48 -0.24 -0.09 10 1 0.13 0.45 0.11 -0.06 -0.30 -0.01 0.17 -0.07 0.00 11 1 0.46 -0.03 0.03 -0.18 0.09 -0.01 -0.02 0.25 0.05 12 1 0.13 0.45 -0.11 0.06 0.30 -0.01 -0.17 0.07 0.00 13 1 0.06 -0.12 0.05 -0.18 0.09 0.01 0.21 0.14 0.05 14 1 -0.04 -0.04 0.00 0.20 0.24 0.01 -0.17 0.09 0.00 15 1 -0.04 -0.04 0.00 -0.20 -0.24 0.01 0.17 -0.09 0.00 16 1 0.06 -0.12 -0.05 0.18 -0.09 0.01 -0.21 -0.14 0.05 34 35 36 A" A' A" Frequencies -- 3302.9601 3307.3545 3309.0573 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8066 6.9705 6.9375 IR Inten -- 0.0016 27.4531 31.1235 Raman Activ -- 26.9529 77.5637 2.1807 Depolar (P) -- 0.7500 0.7010 0.7500 Depolar (U) -- 0.8571 0.8243 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 -0.01 -0.03 0.02 -0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 -0.05 0.02 0.01 0.03 -0.02 -0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.30 -0.05 -0.01 0.18 -0.03 0.02 -0.20 0.03 8 1 0.00 0.00 0.00 0.58 -0.28 0.11 0.37 -0.18 0.07 9 1 0.00 0.00 0.00 0.58 -0.28 -0.11 -0.37 0.18 0.07 10 1 -0.36 0.15 0.00 0.06 -0.03 0.00 0.33 -0.14 0.00 11 1 0.03 -0.30 -0.05 -0.01 0.18 0.03 -0.02 0.20 0.03 12 1 0.36 -0.15 0.00 0.06 -0.03 0.00 -0.33 0.14 0.00 13 1 0.26 0.16 0.05 -0.15 -0.10 -0.03 0.16 0.11 0.03 14 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.30 0.17 0.00 15 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.30 -0.17 0.00 16 1 -0.26 -0.16 0.05 -0.15 -0.10 0.03 -0.16 -0.11 0.03 37 38 39 A' A' A" Frequencies -- 3317.5797 3324.7097 3379.8892 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8459 6.9321 7.5050 IR Inten -- 30.9557 1.0992 0.0002 Raman Activ -- 0.2785 361.9827 23.4521 Depolar (P) -- 0.7420 0.0785 0.7500 Depolar (U) -- 0.8519 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 -0.03 0.04 -0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.00 0.05 0.01 0.01 4 6 0.00 0.03 -0.01 0.00 0.03 0.00 -0.05 -0.01 0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.01 -0.03 -0.02 0.00 0.03 -0.04 -0.01 7 1 0.03 -0.33 0.06 -0.02 0.30 -0.05 0.02 -0.39 0.07 8 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 10 1 -0.33 0.14 0.00 0.33 -0.14 0.00 -0.29 0.11 0.00 11 1 0.03 -0.33 -0.06 -0.02 0.30 0.05 -0.02 0.39 0.07 12 1 -0.33 0.14 0.00 0.33 -0.14 0.00 0.29 -0.11 0.00 13 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.05 -0.31 -0.22 -0.07 14 1 0.32 -0.18 0.00 0.31 -0.18 0.00 -0.26 0.15 0.00 15 1 0.32 -0.18 0.00 0.31 -0.18 0.00 0.26 -0.15 0.00 16 1 -0.28 -0.18 0.06 -0.25 -0.17 0.05 0.31 0.22 -0.07 40 41 42 A" A' A' Frequencies -- 3383.9848 3396.9332 3403.7493 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5216 7.5736 7.6034 IR Inten -- 1.5769 12.5079 40.1286 Raman Activ -- 36.1016 92.2681 97.5465 Depolar (P) -- 0.7500 0.7500 0.6040 Depolar (U) -- 0.8571 0.8571 0.7531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.05 0.00 0.00 4 6 0.05 0.01 -0.01 0.05 0.00 -0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 -0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 7 1 0.02 -0.37 0.07 0.02 -0.36 0.07 -0.02 0.34 -0.06 8 1 0.13 -0.07 0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 9 1 -0.13 0.07 0.03 0.00 0.00 0.00 -0.11 0.06 0.02 10 1 -0.28 0.11 0.00 0.32 -0.13 0.00 -0.32 0.12 0.00 11 1 -0.02 0.37 0.07 0.02 -0.36 -0.07 -0.02 0.34 0.06 12 1 0.28 -0.11 0.00 0.32 -0.13 0.00 -0.32 0.12 0.00 13 1 0.31 0.22 0.07 -0.29 -0.20 -0.07 -0.28 -0.20 -0.06 14 1 0.26 -0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 15 1 -0.26 0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 16 1 -0.31 -0.22 0.07 -0.29 -0.20 0.07 -0.28 -0.20 0.06 ------------------- - 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 -- 398.01509 480.28554 758.49407 X 0.00000 0.44040 0.89780 Y 0.00000 0.89780 -0.44040 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21761 0.18034 0.11419 Rotational constants (GHZ): 4.53435 3.75764 2.37937 1 imaginary frequencies ignored. Zero-point vibrational energy 398737.7 (Joules/Mol) 95.30061 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.27 549.16 568.40 635.42 660.43 (Kelvin) 661.21 710.77 1234.84 1244.92 1254.51 1274.86 1411.64 1561.23 1591.18 1610.29 1627.49 1669.77 1672.62 1709.46 1723.53 1752.78 2009.59 2018.68 2039.61 2048.65 2277.83 2301.81 2404.85 2427.35 2427.50 2514.70 4750.94 4752.22 4758.54 4760.99 4773.25 4783.51 4862.90 4868.79 4887.42 4897.23 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123024 Sum of electronic and zero-point Energies= -231.450931 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.565 74.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.056 15.603 8.947 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.817 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258787D-56 -56.587057 -130.296515 Total V=0 0.185649D+14 13.268693 30.552296 Vib (Bot) 0.649566D-69 -69.187377 -159.309822 Vib (Bot) 1 0.130465D+01 0.115494 0.265936 Vib (Bot) 2 0.473139D+00 -0.325011 -0.748366 Vib (Bot) 3 0.452786D+00 -0.344107 -0.792335 Vib (Bot) 4 0.390919D+00 -0.407913 -0.939255 Vib (Bot) 5 0.370847D+00 -0.430805 -0.991965 Vib (Bot) 6 0.370240D+00 -0.431517 -0.993605 Vib (Bot) 7 0.334458D+00 -0.475658 -1.095243 Vib (V=0) 0.465987D+01 0.668374 1.538988 Vib (V=0) 1 0.189718D+01 0.278109 0.640369 Vib (V=0) 2 0.118838D+01 0.074954 0.172587 Vib (V=0) 3 0.117455D+01 0.069871 0.160884 Vib (V=0) 4 0.113468D+01 0.054873 0.126350 Vib (V=0) 5 0.112252D+01 0.050193 0.115574 Vib (V=0) 6 0.112216D+01 0.050053 0.115251 Vib (V=0) 7 0.110155D+01 0.042004 0.096718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136308D+06 5.134522 11.822674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010471 -0.000105170 -0.000016803 2 6 -0.000001334 0.000101152 0.000066247 3 6 -0.000028922 -0.000072929 -0.000022739 4 6 -0.000014266 0.000023433 -0.000076939 5 6 -0.000015797 0.000006059 0.000119733 6 6 0.000011628 0.000040127 -0.000098526 7 1 0.000011283 0.000005320 -0.000006285 8 1 -0.000019353 -0.000019179 0.000023774 9 1 -0.000011293 0.000033817 -0.000006035 10 1 0.000022732 -0.000002987 0.000007385 11 1 0.000008883 -0.000010464 0.000002593 12 1 0.000023568 0.000002513 0.000004291 13 1 0.000023352 0.000020987 -0.000011230 14 1 -0.000007329 0.000006782 -0.000003212 15 1 -0.000009026 -0.000004377 0.000003065 16 1 0.000016345 -0.000025083 0.000014683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119733 RMS 0.000038758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078861 RMS 0.000021615 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 --- -0.07798 0.00294 0.00916 0.01563 0.01652 Eigenvalues --- 0.01701 0.03078 0.03118 0.03761 0.03992 Eigenvalues --- 0.04919 0.04993 0.05481 0.05884 0.06442 Eigenvalues --- 0.06455 0.06620 0.06644 0.06907 0.07533 Eigenvalues --- 0.08510 0.08737 0.10145 0.13072 0.13202 Eigenvalues --- 0.14255 0.16299 0.22084 0.38572 0.38613 Eigenvalues --- 0.38965 0.39091 0.39277 0.39612 0.39769 Eigenvalues --- 0.39805 0.39883 0.40187 0.40268 0.48033 Eigenvalues --- 0.48524 0.577871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.14988 -0.00161 -0.00366 0.14989 0.00000 R6 R7 R8 R9 R10 1 -0.55519 0.00160 0.00365 0.14989 0.00365 R11 R12 R13 R14 R15 1 0.00160 -0.14988 0.00000 -0.00366 -0.00161 R16 A1 A2 A3 A4 1 0.55530 0.04021 0.04813 0.01234 -0.00001 A5 A6 A7 A8 A9 1 0.01819 -0.01819 0.09567 -0.04018 -0.04808 A10 A11 A12 A13 A14 1 0.00075 0.10165 -0.01231 0.09567 0.10165 A15 A16 A17 A18 A19 1 0.00075 -0.04808 -0.04018 -0.01231 -0.00001 A20 A21 A22 A23 A24 1 -0.01819 0.01819 0.04813 0.04021 0.01234 A25 A26 A27 A28 A29 1 -0.09565 -0.00076 -0.10168 -0.09565 -0.10168 A30 D1 D2 D3 D4 1 -0.00076 -0.09727 -0.09357 0.11383 0.11753 D5 D6 D7 D8 D9 1 -0.04822 -0.09726 0.11385 -0.04454 -0.09357 D10 D11 D12 D13 D14 1 0.11753 0.00000 -0.00484 0.00579 -0.00579 D15 D16 D17 D18 D19 1 -0.01063 0.00000 0.00484 0.00000 0.01063 D20 D21 D22 D23 D24 1 0.04822 0.04454 -0.11385 -0.11753 0.09726 D25 D26 D27 D28 D29 1 0.09357 -0.11383 0.09727 -0.11753 0.09357 D30 D31 D32 D33 D34 1 -0.04825 -0.04455 0.00000 -0.00484 0.00580 D35 D36 D37 D38 D39 1 -0.00580 -0.01063 0.00000 0.00484 0.00000 D40 D41 D42 1 0.01063 0.04825 0.04455 Angle between quadratic step and forces= 55.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047736 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 0.00006 0.00000 0.00015 0.00015 2.61055 R2 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R3 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R4 2.61048 -0.00003 0.00000 0.00007 0.00007 2.61055 R5 2.03403 0.00001 0.00000 0.00002 0.00002 2.03404 R6 4.04542 -0.00002 0.00000 -0.00144 -0.00144 4.04398 R7 2.02941 0.00001 0.00000 0.00003 0.00003 2.02944 R8 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R9 2.61048 -0.00003 0.00000 0.00007 0.00007 2.61055 R10 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R11 2.02941 0.00001 0.00000 0.00003 0.00003 2.02944 R12 2.61040 0.00006 0.00000 0.00015 0.00015 2.61055 R13 2.03403 0.00001 0.00000 0.00002 0.00002 2.03404 R14 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R15 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R16 4.04492 -0.00005 0.00000 -0.00094 -0.00094 4.04398 A1 2.08798 0.00000 0.00000 0.00012 0.00012 2.08810 A2 2.07472 -0.00001 0.00000 -0.00033 -0.00033 2.07439 A3 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A4 2.12440 -0.00008 0.00000 -0.00061 -0.00061 2.12379 A5 2.04972 0.00004 0.00000 0.00018 0.00018 2.04989 A6 2.04971 0.00004 0.00000 0.00018 0.00018 2.04989 A7 1.80425 0.00001 0.00000 0.00017 0.00017 1.80442 A8 2.08802 0.00000 0.00000 0.00007 0.00007 2.08810 A9 2.07469 -0.00001 0.00000 -0.00031 -0.00031 2.07439 A10 1.76375 0.00000 0.00000 0.00031 0.00031 1.76406 A11 1.59472 0.00001 0.00000 0.00040 0.00040 1.59512 A12 2.00188 0.00000 0.00000 -0.00023 -0.00023 2.00165 A13 1.80425 0.00001 0.00000 0.00017 0.00017 1.80442 A14 1.59472 0.00001 0.00000 0.00040 0.00040 1.59512 A15 1.76375 0.00000 0.00000 0.00031 0.00031 1.76406 A16 2.07469 -0.00001 0.00000 -0.00031 -0.00031 2.07439 A17 2.08802 0.00000 0.00000 0.00007 0.00007 2.08810 A18 2.00188 0.00000 0.00000 -0.00023 -0.00023 2.00165 A19 2.12440 -0.00008 0.00000 -0.00061 -0.00061 2.12379 A20 2.04971 0.00004 0.00000 0.00018 0.00018 2.04989 A21 2.04972 0.00004 0.00000 0.00018 0.00018 2.04989 A22 2.07472 -0.00001 0.00000 -0.00033 -0.00033 2.07439 A23 2.08798 0.00000 0.00000 0.00012 0.00012 2.08810 A24 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A25 1.80436 0.00001 0.00000 0.00006 0.00006 1.80442 A26 1.76397 -0.00001 0.00000 0.00009 0.00009 1.76406 A27 1.59488 0.00001 0.00000 0.00025 0.00025 1.59512 A28 1.80436 0.00001 0.00000 0.00006 0.00006 1.80442 A29 1.59488 0.00001 0.00000 0.00025 0.00025 1.59512 A30 1.76397 -0.00001 0.00000 0.00009 0.00009 1.76406 D1 3.07166 0.00002 0.00000 0.00028 0.00028 3.07194 D2 0.30281 0.00001 0.00000 0.00098 0.00098 0.30379 D3 -0.60085 0.00000 0.00000 -0.00015 -0.00015 -0.60100 D4 2.91348 0.00000 0.00000 0.00055 0.00055 2.91404 D5 -1.13002 -0.00002 0.00000 -0.00013 -0.00013 -1.13015 D6 -3.07127 -0.00003 0.00000 -0.00067 -0.00067 -3.07194 D7 0.60065 0.00000 0.00000 0.00035 0.00035 0.60100 D8 1.63883 -0.00002 0.00000 -0.00083 -0.00083 1.63801 D9 -0.30242 -0.00002 0.00000 -0.00137 -0.00137 -0.30379 D10 -2.91368 0.00000 0.00000 -0.00035 -0.00035 -2.91403 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09687 -0.00001 0.00000 -0.00018 -0.00018 2.09669 D13 -2.17042 -0.00001 0.00000 -0.00028 -0.00028 -2.17070 D14 2.17042 0.00001 0.00000 0.00028 0.00028 2.17070 D15 -2.01590 0.00000 0.00000 0.00010 0.00010 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09687 0.00001 0.00000 0.00018 0.00018 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01590 0.00000 0.00000 -0.00010 -0.00010 2.01580 D20 1.13002 0.00002 0.00000 0.00013 0.00013 1.13015 D21 -1.63883 0.00002 0.00000 0.00083 0.00083 -1.63801 D22 -0.60065 0.00000 0.00000 -0.00035 -0.00035 -0.60100 D23 2.91368 0.00000 0.00000 0.00035 0.00035 2.91403 D24 3.07127 0.00003 0.00000 0.00067 0.00067 3.07194 D25 0.30242 0.00002 0.00000 0.00137 0.00137 0.30379 D26 0.60085 0.00000 0.00000 0.00015 0.00015 0.60100 D27 -3.07166 -0.00002 0.00000 -0.00028 -0.00028 -3.07194 D28 -2.91348 0.00000 0.00000 -0.00055 -0.00055 -2.91404 D29 -0.30281 -0.00001 0.00000 -0.00098 -0.00098 -0.30379 D30 1.13007 0.00002 0.00000 0.00007 0.00007 1.13015 D31 -1.63878 0.00002 0.00000 0.00077 0.00077 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09695 0.00001 0.00000 0.00026 0.00026 -2.09669 D34 2.17051 0.00001 0.00000 0.00019 0.00019 2.17070 D35 -2.17051 -0.00001 0.00000 -0.00019 -0.00019 -2.17070 D36 2.01572 0.00000 0.00000 0.00007 0.00007 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09695 -0.00001 0.00000 -0.00026 -0.00026 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01572 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D41 -1.13007 -0.00002 0.00000 -0.00007 -0.00007 -1.13015 D42 1.63878 -0.00002 0.00000 -0.00077 -0.00077 1.63801 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-2.328641D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1407 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1405 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 119.6326 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8726 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6857 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7191 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 117.4402 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4397 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.376 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.635 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8711 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0553 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3709 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6992 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.376 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3709 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0553 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8711 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.635 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6992 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.7191 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 117.4397 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4402 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8726 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6326 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6857 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.382 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0682 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3798 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.382 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3798 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0682 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9934 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3497 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4261 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9302 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7455 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9711 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4146 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8983 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3273 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9416 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1415 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3558 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3558 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5027 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1415 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5027 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7455 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8983 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4146 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9416 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9711 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3273 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4261 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9934 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9302 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3497 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7485 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8952 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1465 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3611 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3611 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4924 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1465 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4924 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7485 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|14-Dec-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Boat Opt||0,1|C,-0.085 2301105,-0.5721111688,0.2212292924|C,0.0961054452,0.3432187229,1.23978 40422|C,1.18718368,0.2827366422,2.0848718063|C,0.9058637738,-1.5669365 034,3.1252337747|C,-0.269206453,-2.0587002067,2.5907606249|C,-0.366515 4471,-2.4215570207,1.2614634178|H,-0.9775783197,-0.533155409,-0.375047 5677|H,-0.7716531526,0.8767175716,1.5875310306|H,-1.1837288389,-1.8326 723942,3.1114469098|H,0.4897252308,-2.8537879035,0.7777514671|H,-1.313 0509915,-2.7388819809,0.865579212|H,0.7778088222,-0.9596436533,-0.2876 235939|H,1.2620000311,0.9713083538,2.9055833996|H,2.1294979786,-0.0516 997659,1.6921958829|H,1.8414232753,-1.9457855769,2.7575380744|H,0.9265 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,-0.00001163,-0.00004013,0.00009853,-0.00001128,-0.00000532,0.00000628 ,0.00001935,0.00001918,-0.00002377,0.00001129,-0.00003382,0.00000603,- 0.00002273,0.00000299,-0.00000738,-0.00000888,0.00001046,-0.00000259,- 0.00002357,-0.00000251,-0.00000429,-0.00002335,-0.00002099,0.00001123, 0.00000733,-0.00000678,0.00000321,0.00000903,0.00000438,-0.00000306,-0 .00001635,0.00002508,-0.00001468|||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 14 17:23:18 2009.