Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41836/Gau-22934.inp -scrdir=/home/scan-user-1/run/41836/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 22935. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5355266.cx1/rwf ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- PL1208_Ts_Anlalysis_HF3-21G --------------------------- 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 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 9 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 5 A13 3 D12 0 H 6 B15 5 A14 3 D13 0 Variables: B1 1.33985 B2 1.47145 B3 1.33985 B4 2.52498 B5 1.3552 B6 1.08965 B7 1.08965 B8 1.08722 B9 1.08584 B10 1.08584 B11 1.08722 B12 3.11061 B13 1.07 B14 1.07 B15 1.07 A1 127.2785 A2 127.2785 A3 90.21112 A4 91.30834 A5 117.87267 A6 114.84882 A7 122.51333 A8 121.1755 A9 121.1755 A10 122.51333 A11 99.3599 A12 65.14176 A13 120.22695 A14 119.88653 D1 0. D2 47.70425 D3 3.30589 D4 119.71013 D5 180. D6 0. D7 180. D8 180. D9 0. D10 31.68163 D11 126.28919 D12 -118.25153 D13 61.74847 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 2 B6 1 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.54894 B2 1.35947 B3 1.53609 B4 1.53849 B5 1.533 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 121.15337 A2 120.25576 A3 109.65284 A4 110.24532 A5 119.41767 A6 119.85717 A7 109.05527 A8 109.2358 A9 110.11935 A10 108.71781 A11 108.99982 A12 109.4979 A13 84.60153 A14 119.55822 D1 6.05142 D2 39.4905 D3 -54.22956 D4 148.23791 D5 -173.25363 D6 87.66309 D7 -152.53557 D8 158.856 D9 -81.16956 D10 -175.12519 D11 65.003 D12 -56.50344 D13 -145.9882 Iteration 1 RMS(Cart)= 0.11624516 RMS(Int)= 0.27048288 Iteration 2 RMS(Cart)= 0.07858323 RMS(Int)= 0.17654370 Iteration 3 RMS(Cart)= 0.05499260 RMS(Int)= 0.10567997 Iteration 4 RMS(Cart)= 0.03132792 RMS(Int)= 0.05646185 Iteration 5 RMS(Cart)= 0.02223619 RMS(Int)= 0.03620097 Iteration 6 RMS(Cart)= 0.00198984 RMS(Int)= 0.03611366 Iteration 7 RMS(Cart)= 0.00031880 RMS(Int)= 0.03610609 Iteration 8 RMS(Cart)= 0.00010938 RMS(Int)= 0.03610409 Iteration 9 RMS(Cart)= 0.00003746 RMS(Int)= 0.03610347 Iteration 10 RMS(Cart)= 0.00001282 RMS(Int)= 0.03610327 Iteration 11 RMS(Cart)= 0.00000438 RMS(Int)= 0.03610320 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.03610318 Iteration 13 RMS(Cart)= 0.00000051 RMS(Int)= 0.03610317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4401 1.3398 1.5489 estimate D2E/DX2 ! ! R2 R(1,9) 1.0508 1.0872 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.0779 1.0858 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 1.4715 1.3595 estimate D2E/DX2 ! ! R5 R(2,7) 1.0798 1.0897 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4344 1.3398 1.5361 estimate D2E/DX2 ! ! R7 R(3,8) 1.0798 1.0897 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.8339 2.129 1.5385 estimate D2E/DX2 ! ! R9 R(4,11) 1.0779 1.0858 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.0692 1.0872 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 2.1192 2.0877 2.1473 estimate D2E/DX2 ! ! R12 R(5,6) 1.4508 1.3552 1.533 estimate D2E/DX2 ! ! R13 R(5,12) 2.0621 1.9545 2.1573 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(5,14) 1.0667 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,9) 2.116 2.0702 2.1466 estimate D2E/DX2 ! ! R17 R(6,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R18 R(6,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R19 R(1,6) 1.9024 2.2434 1.5396 estimate D2E/DX2 ! ! A1 A(2,1,9) 122.4716 122.5133 109.0553 estimate D2E/DX2 ! ! A2 A(2,1,10) 115.7429 121.1755 109.2358 estimate D2E/DX2 ! ! A3 A(9,1,10) 114.3851 116.3112 109.6317 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.7139 127.2785 121.1534 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.3999 117.8727 119.4177 estimate D2E/DX2 ! ! A6 A(3,2,7) 115.8859 114.8488 119.4231 estimate D2E/DX2 ! ! A7 A(2,3,4) 126.1538 127.2785 120.2558 estimate D2E/DX2 ! ! A8 A(2,3,8) 116.1586 114.8488 119.8572 estimate D2E/DX2 ! ! A9 A(4,3,8) 117.6862 117.8727 119.8834 estimate D2E/DX2 ! ! A10 A(3,4,5) 99.3544 90.4801 109.6528 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.8696 121.1755 110.1193 estimate D2E/DX2 ! ! A12 A(3,4,12) 121.7366 122.5133 108.7178 estimate D2E/DX2 ! ! A13 A(3,4,14) 87.5941 80.6913 96.3139 estimate D2E/DX2 ! ! A14 A(5,4,11) 111.9594 113.9721 108.5388 estimate D2E/DX2 ! ! A15 A(11,4,12) 115.0266 116.3112 109.5075 estimate D2E/DX2 ! ! A16 A(11,4,14) 92.9644 95.5359 91.5665 estimate D2E/DX2 ! ! A17 A(12,4,14) 116.0216 94.2661 138.1879 estimate D2E/DX2 ! ! A18 A(4,5,6) 113.0738 114.8293 110.2453 estimate D2E/DX2 ! ! A19 A(4,5,13) 95.664 82.4775 108.9998 estimate D2E/DX2 ! ! A20 A(6,5,12) 100.1628 106.1756 97.1867 estimate D2E/DX2 ! ! A21 A(6,5,13) 115.1426 119.8865 110.0505 estimate D2E/DX2 ! ! A22 A(6,5,14) 117.0246 120.2269 108.446 estimate D2E/DX2 ! ! A23 A(12,5,13) 75.6984 60.0883 92.2128 estimate D2E/DX2 ! ! A24 A(12,5,14) 120.4863 102.6134 137.0958 estimate D2E/DX2 ! ! A25 A(13,5,14) 119.9104 119.8865 109.5881 estimate D2E/DX2 ! ! A26 A(5,6,9) 115.5 102.2424 124.6654 estimate D2E/DX2 ! ! A27 A(5,6,15) 102.7444 120.2269 84.6015 estimate D2E/DX2 ! ! A28 A(5,6,16) 131.8007 119.8865 119.5582 estimate D2E/DX2 ! ! A29 A(9,6,15) 56.4336 61.1342 63.4283 estimate D2E/DX2 ! ! A30 A(9,6,16) 111.9908 105.7621 106.3482 estimate D2E/DX2 ! ! A31 A(15,6,16) 109.8011 119.8865 92.2135 estimate D2E/DX2 ! ! A32 A(1,9,6) 63.8126 84.4556 42.5816 estimate D2E/DX2 ! ! A33 A(2,1,6) 98.2256 87.6434 110.6082 estimate D2E/DX2 ! ! A34 A(6,1,9) 86.4737 66.7042 109.3678 estimate D2E/DX2 ! ! A35 A(6,1,10) 113.1592 116.4211 108.9281 estimate D2E/DX2 ! ! A36 A(5,4,12) 86.289 65.8441 110.2985 estimate D2E/DX2 ! ! A37 A(4,5,14) 89.8537 73.1749 109.4979 estimate D2E/DX2 ! ! A38 A(1,6,5) 118.954 111.9643 120.7742 estimate D2E/DX2 ! ! A39 A(1,6,15) 85.5456 80.8032 88.8819 estimate D2E/DX2 ! ! A40 A(1,6,16) 98.4822 77.588 119.4764 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 45.7017 0.0 87.6631 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -134.5376 180.0 -91.4487 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -166.0701 180.0 -152.5356 estimate D2E/DX2 ! ! D4 D(10,1,2,7) 13.6907 0.0 28.3526 estimate D2E/DX2 ! ! D5 D(2,1,9,6) -97.5095 -70.8804 -121.0735 estimate D2E/DX2 ! ! D6 D(10,1,9,6) 113.872 109.1196 119.3703 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 3.3163 0.0 6.0514 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -177.1277 180.0 -173.2536 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -176.4476 180.0 -174.8368 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 3.1085 0.0 5.8581 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 49.0328 61.3174 39.4905 estimate D2E/DX2 ! ! D12 D(2,3,4,11) 169.1042 180.0 158.856 estimate D2E/DX2 ! ! D13 D(2,3,4,12) -42.3859 0.0 -81.1696 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 76.9751 89.1357 64.8521 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -130.5172 -118.6826 -141.2046 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -10.4458 0.0 -21.8391 estimate D2E/DX2 ! ! D17 D(8,3,4,12) 138.0641 180.0 98.1353 estimate D2E/DX2 ! ! D18 D(8,3,4,14) -102.5749 -90.8643 -115.843 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -51.0743 -46.2365 -54.2296 estimate D2E/DX2 ! ! D20 D(3,4,5,13) -171.4942 -165.7549 -175.1252 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -173.9772 -171.0058 -174.5612 estimate D2E/DX2 ! ! D22 D(11,4,5,13) 65.6029 69.4758 64.5431 estimate D2E/DX2 ! ! D23 D(4,5,6,9) -19.5011 -32.1552 -4.2112 estimate D2E/DX2 ! ! D24 D(4,5,6,15) -78.1574 -95.7125 -56.5034 estimate D2E/DX2 ! ! D25 D(4,5,6,16) 149.92 84.2875 -145.9882 estimate D2E/DX2 ! ! D26 D(12,5,6,9) 10.2012 -0.8383 21.0371 estimate D2E/DX2 ! ! D27 D(12,5,6,15) -48.4551 -64.3956 -31.2552 estimate D2E/DX2 ! ! D28 D(12,5,6,16) 179.6223 115.6044 -120.7399 estimate D2E/DX2 ! ! D29 D(13,5,6,9) 89.0676 63.5573 116.0539 estimate D2E/DX2 ! ! D30 D(13,5,6,15) 30.4113 0.0 63.7617 estimate D2E/DX2 ! ! D31 D(13,5,6,16) -101.5113 180.0 -25.7231 estimate D2E/DX2 ! ! D32 D(14,5,6,9) -121.868 -116.4427 -124.0816 estimate D2E/DX2 ! ! D33 D(14,5,6,15) 179.4757 180.0 -176.3738 estimate D2E/DX2 ! ! D34 D(14,5,6,16) 47.5531 0.0 94.1414 estimate D2E/DX2 ! ! D35 D(5,6,9,1) 104.2602 113.5412 91.4349 estimate D2E/DX2 ! ! D36 D(15,6,9,1) -167.0677 -128.5144 153.1558 estimate D2E/DX2 ! ! D37 D(16,6,9,1) -67.2519 -12.69 -122.6815 estimate D2E/DX2 ! ! D38 D(6,1,2,3) -45.3486 -60.2899 -32.6503 estimate D2E/DX2 ! ! D39 D(6,1,2,7) 134.4121 119.7101 148.2379 estimate D2E/DX2 ! ! D40 D(2,1,6,5) 30.9867 52.0893 13.2594 estimate D2E/DX2 ! ! D41 D(2,1,6,15) 133.096 171.0754 96.3013 estimate D2E/DX2 ! ! D42 D(2,1,6,16) -117.5185 -65.3869 -171.7879 estimate D2E/DX2 ! ! D43 D(9,1,6,5) -91.3289 -75.0259 -106.867 estimate D2E/DX2 ! ! D44 D(9,1,6,15) 10.7804 43.9602 -23.8251 estimate D2E/DX2 ! ! D45 D(9,1,6,16) 120.1659 167.4979 68.0857 estimate D2E/DX2 ! ! D46 D(10,1,6,5) 153.6124 176.0124 133.3292 estimate D2E/DX2 ! ! D47 D(10,1,6,15) -104.2783 -65.0015 -143.6289 estimate D2E/DX2 ! ! D48 D(10,1,6,16) 5.1072 58.5363 -51.7181 estimate D2E/DX2 ! ! D49 D(3,4,5,14) 68.4503 69.8415 65.003 estimate D2E/DX2 ! ! D50 D(11,4,5,14) -54.4526 -54.9278 -55.3287 estimate D2E/DX2 ! ! D51 D(12,4,5,6) 70.4957 79.5906 65.4675 estimate D2E/DX2 ! ! D52 D(12,4,5,13) -49.9242 -39.9278 -55.4282 estimate D2E/DX2 ! ! D53 D(12,4,5,14) -169.9797 -164.3314 -175.3 estimate D2E/DX2 ! ! D54 D(4,5,6,1) 13.7984 -3.6765 28.9604 estimate D2E/DX2 ! ! D55 D(13,5,6,1) 122.3672 92.036 149.2255 estimate D2E/DX2 ! ! D56 D(14,5,6,1) -88.5685 -87.964 -90.91 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.078815 0.256226 0.052091 2 6 0 0.002449 -0.080539 1.449866 3 6 0 1.171058 -0.144685 2.234213 4 6 0 2.499611 0.179494 1.801351 5 6 0 2.170183 1.805732 1.020430 6 6 0 1.075639 1.768260 0.068846 7 1 0 -0.921549 -0.305626 1.961324 8 1 0 1.040490 -0.462757 3.257839 9 1 0 0.572014 -0.151417 -0.665208 10 1 0 -1.065745 0.480475 -0.318845 11 1 0 3.243634 0.248724 2.578235 12 1 0 2.870180 -0.126113 0.846101 13 1 0 3.143522 1.915143 0.589685 14 1 0 1.963605 2.221900 1.980621 15 1 0 1.528513 1.327493 -0.794595 16 1 0 0.367111 2.511149 -0.232823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440066 0.000000 3 C 2.546482 1.408886 0.000000 4 C 3.116741 2.535148 1.434404 0.000000 5 C 2.897696 2.905426 2.505125 1.833851 0.000000 6 C 1.902443 2.544997 2.890896 2.748353 1.450842 7 H 2.161262 1.079827 2.116453 3.459085 3.860301 8 H 3.470822 2.119525 1.079827 2.159370 3.380569 9 H 1.050842 2.191567 2.960666 3.147863 3.037425 10 H 1.077920 2.141054 3.451408 4.159036 3.744488 11 H 4.173742 3.447740 2.137450 1.077920 2.450169 12 H 3.077857 2.930953 2.194132 1.069214 2.062138 13 H 3.663941 3.819554 3.292109 2.212517 1.070000 14 H 3.428495 3.070677 2.508618 2.119165 1.066694 15 H 2.109026 3.057618 3.386556 2.999977 1.983624 16 H 2.316183 3.111473 3.712957 3.757929 2.306365 6 7 8 9 10 6 C 0.000000 7 H 3.445466 0.000000 8 H 3.892088 2.356955 0.000000 9 H 2.116042 3.025422 3.963167 0.000000 10 H 2.528679 2.416178 4.256592 1.789277 0.000000 11 H 3.647770 4.246955 2.412863 4.221088 5.197839 12 H 2.722710 3.956406 3.045911 2.750683 4.149283 13 H 2.137519 4.830943 4.146829 3.529600 4.538901 14 H 2.156190 3.835736 3.113006 3.817010 4.182949 15 H 1.070000 4.032986 4.457060 1.766015 2.770190 16 H 1.070000 3.795939 4.634898 2.705218 2.486788 11 12 13 14 15 11 H 0.000000 12 H 1.811148 0.000000 13 H 2.596402 2.075377 0.000000 14 H 2.426734 2.760829 1.849596 0.000000 15 H 3.934636 2.570004 2.206766 2.948065 0.000000 16 H 4.614650 3.792701 2.956382 2.744410 1.750852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616070 -0.071183 0.358737 2 6 0 0.842949 -1.140229 -0.218509 3 6 0 -0.555723 -1.297373 -0.155404 4 6 0 -1.484006 -0.381908 0.442702 5 6 0 -0.906322 1.176827 -0.331660 6 6 0 0.522976 1.384454 -0.194033 7 1 0 1.379190 -1.904378 -0.761233 8 1 0 -0.955226 -2.191956 -0.609437 9 1 0 1.461781 0.270252 1.340514 10 1 0 2.634446 0.008816 0.014611 11 1 0 -2.526088 -0.570023 0.241230 12 1 0 -1.282751 0.090764 1.380410 13 1 0 -1.518799 1.822935 0.261903 14 1 0 -1.257215 0.833247 -1.278583 15 1 0 0.615454 1.728440 0.814938 16 1 0 1.233549 1.888379 -0.815357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519219 4.0969152 2.4549603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6436325088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.586839061 A.U. after 12 cycles Convg = 0.9041D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17639 -11.17421 -11.17162 -11.17107 -11.16522 Alpha occ. eigenvalues -- -11.16017 -1.09786 -1.00170 -0.99063 -0.85165 Alpha occ. eigenvalues -- -0.81115 -0.70751 -0.66806 -0.64784 -0.58486 Alpha occ. eigenvalues -- -0.58039 -0.55306 -0.52199 -0.50783 -0.48439 Alpha occ. eigenvalues -- -0.43734 -0.34466 -0.29008 Alpha virt. eigenvalues -- 0.16848 0.20304 0.25427 0.27562 0.30498 Alpha virt. eigenvalues -- 0.32589 0.34707 0.35966 0.37861 0.39020 Alpha virt. eigenvalues -- 0.39977 0.41634 0.44822 0.46476 0.50249 Alpha virt. eigenvalues -- 0.58343 0.64064 0.84937 0.93371 0.94591 Alpha virt. eigenvalues -- 0.97975 0.99434 1.00584 1.01087 1.06304 Alpha virt. eigenvalues -- 1.07355 1.10957 1.12458 1.14363 1.20700 Alpha virt. eigenvalues -- 1.23191 1.29237 1.30731 1.32693 1.33190 Alpha virt. eigenvalues -- 1.36768 1.38741 1.39822 1.42819 1.43473 Alpha virt. eigenvalues -- 1.45242 1.49108 1.58335 1.59273 1.70348 Alpha virt. eigenvalues -- 1.76835 2.00660 2.05540 2.24299 2.36850 Alpha virt. eigenvalues -- 2.66881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.401997 0.297522 -0.076398 -0.007960 -0.020901 0.210436 2 C 0.297522 5.236595 0.559624 -0.078327 -0.025417 -0.075361 3 C -0.076398 0.559624 5.283136 0.294371 -0.093434 -0.025523 4 C -0.007960 -0.078327 0.294371 5.420377 0.232550 -0.040418 5 C -0.020901 -0.025417 -0.093434 0.232550 5.487566 0.287876 6 C 0.210436 -0.075361 -0.025523 -0.040418 0.287876 5.469087 7 H -0.041659 0.403096 -0.041873 0.001982 0.000198 0.002726 8 H 0.001934 -0.038616 0.405139 -0.041123 0.002106 0.000191 9 H 0.394056 -0.040052 -0.000072 0.000655 0.000209 -0.052549 10 H 0.390186 -0.044541 0.002284 0.000021 0.000428 -0.008313 11 H -0.000014 0.002417 -0.046578 0.395281 -0.012390 0.001308 12 H 0.000301 0.000793 -0.039048 0.386365 -0.066329 -0.005790 13 H 0.002261 0.000184 0.003812 -0.039180 0.395978 -0.050936 14 H 0.000323 0.003737 0.000698 -0.048676 0.370239 -0.046529 15 H -0.049904 0.005427 0.001045 0.000862 -0.086413 0.369845 16 H -0.026046 -0.001132 0.000096 0.001518 -0.018565 0.390632 7 8 9 10 11 12 1 C -0.041659 0.001934 0.394056 0.390186 -0.000014 0.000301 2 C 0.403096 -0.038616 -0.040052 -0.044541 0.002417 0.000793 3 C -0.041873 0.405139 -0.000072 0.002284 -0.046578 -0.039048 4 C 0.001982 -0.041123 0.000655 0.000021 0.395281 0.386365 5 C 0.000198 0.002106 0.000209 0.000428 -0.012390 -0.066329 6 C 0.002726 0.000191 -0.052549 -0.008313 0.001308 -0.005790 7 H 0.462885 -0.001670 0.001048 -0.001783 -0.000033 -0.000037 8 H -0.001670 0.456531 -0.000012 -0.000037 -0.001826 0.001087 9 H 0.001048 -0.000012 0.472279 -0.023828 -0.000028 0.002218 10 H -0.001783 -0.000037 -0.023828 0.469173 0.000000 -0.000036 11 H -0.000033 -0.001826 -0.000028 0.000000 0.466031 -0.021449 12 H -0.000037 0.001087 0.002218 -0.000036 -0.021449 0.493985 13 H 0.000002 -0.000032 0.000009 -0.000013 -0.000191 -0.003466 14 H -0.000071 -0.000067 0.000008 -0.000014 -0.001879 0.005154 15 H -0.000094 -0.000008 -0.004680 0.000856 -0.000087 0.004396 16 H -0.000032 0.000002 0.001521 -0.000551 -0.000007 -0.000076 13 14 15 16 1 C 0.002261 0.000323 -0.049904 -0.026046 2 C 0.000184 0.003737 0.005427 -0.001132 3 C 0.003812 0.000698 0.001045 0.000096 4 C -0.039180 -0.048676 0.000862 0.001518 5 C 0.395978 0.370239 -0.086413 -0.018565 6 C -0.050936 -0.046529 0.369845 0.390632 7 H 0.000002 -0.000071 -0.000094 -0.000032 8 H -0.000032 -0.000067 -0.000008 0.000002 9 H 0.000009 0.000008 -0.004680 0.001521 10 H -0.000013 -0.000014 0.000856 -0.000551 11 H -0.000191 -0.001879 -0.000087 -0.000007 12 H -0.003466 0.005154 0.004396 -0.000076 13 H 0.477023 -0.013859 -0.004872 0.000215 14 H -0.013859 0.489467 0.005131 -0.002360 15 H -0.004872 0.005131 0.591270 -0.030229 16 H 0.000215 -0.002360 -0.030229 0.444657 Mulliken atomic charges: 1 1 C -0.476135 2 C -0.205949 3 C -0.227279 4 C -0.478298 5 C -0.453701 6 C -0.426682 7 H 0.215315 8 H 0.216399 9 H 0.249218 10 H 0.216166 11 H 0.219444 12 H 0.241931 13 H 0.233066 14 H 0.238696 15 H 0.197454 16 H 0.240356 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010751 2 C 0.009366 3 C -0.010880 4 C -0.016923 5 C 0.018061 6 C 0.011127 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 573.1287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0137 Y= 0.6116 Z= 0.2321 Tot= 0.6543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5292 YY= -40.5358 ZZ= -40.0939 XY= 0.7770 XZ= -0.5921 YZ= 2.7175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1904 YY= -1.8162 ZZ= -1.3742 XY= 0.7770 XZ= -0.5921 YZ= 2.7175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9221 YYY= -2.4866 ZZZ= 1.9742 XYY= -0.0130 XXY= -0.1711 XXZ= -1.4615 XZZ= 0.4670 YZZ= 2.7724 YYZ= -2.8766 XYZ= -1.2763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.4499 YYYY= -338.4865 ZZZZ= -90.4557 XXXY= 4.6218 XXXZ= -4.4275 YYYX= 3.3091 YYYZ= 12.6083 ZZZX= 1.2544 ZZZY= 4.2594 XXYY= -111.9490 XXZZ= -77.7798 YYZZ= -71.5804 XXYZ= 4.8376 YYXZ= -5.0009 ZZXY= 0.7631 N-N= 2.316436325088D+02 E-N=-1.001300989213D+03 KE= 2.310393895214D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039347597 0.064969688 0.030819781 2 6 0.047633971 -0.034755945 0.054651184 3 6 -0.073105748 -0.030438015 -0.027902140 4 6 -0.020984729 0.051482653 -0.050616216 5 6 0.005072839 -0.031521669 0.073051994 6 6 -0.027335914 -0.064003546 -0.058207001 7 1 0.002612186 0.003194673 -0.000013769 8 1 -0.000918553 0.006492803 -0.001930682 9 1 -0.002316618 -0.034483360 -0.006344380 10 1 0.003303963 0.003261264 -0.001019156 11 1 0.000921224 0.004294003 -0.004976014 12 1 0.004047285 -0.035813580 0.004051988 13 1 0.000868277 0.021334357 -0.000217663 14 1 0.005780166 0.033674471 -0.004553863 15 1 0.006448944 0.024828179 -0.023030218 16 1 0.008625108 0.017484024 0.016236155 ------------------------------------------------------------------- Cartesian Forces: Max 0.073105748 RMS 0.031168083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082502446 RMS 0.011803775 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01617 0.01701 0.01771 0.01955 0.02553 Eigenvalues --- 0.03054 0.03569 0.04346 0.04627 0.04899 Eigenvalues --- 0.05119 0.05504 0.05895 0.06184 0.06616 Eigenvalues --- 0.07341 0.07791 0.09009 0.09261 0.09512 Eigenvalues --- 0.10120 0.10297 0.12851 0.15400 0.15999 Eigenvalues --- 0.16000 0.17056 0.18942 0.29452 0.30778 Eigenvalues --- 0.33237 0.34187 0.36014 0.36015 0.36246 Eigenvalues --- 0.36247 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.39078 0.427901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D17 D4 D15 D2 1 0.32421 0.28339 -0.27184 0.27143 -0.27140 D39 D16 D18 D8 D56 1 -0.26644 0.26068 0.25377 -0.19154 0.14240 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04833 0.04833 0.02982 0.03054 2 R2 -0.00407 -0.00407 0.00151 0.01701 3 R3 -0.00364 -0.00364 -0.00037 0.01771 4 R4 -0.02978 -0.02978 -0.00306 0.01955 5 R5 -0.00452 -0.00452 -0.00702 0.02553 6 R6 0.04013 0.04013 0.00301 0.01617 7 R7 -0.00452 -0.00452 0.00819 0.03569 8 R8 -0.13520 -0.13520 -0.01599 0.04346 9 R9 -0.00364 -0.00364 0.01083 0.04627 10 R10 -0.00516 -0.00516 -0.00505 0.04899 11 R11 0.01518 0.01518 -0.00934 0.05119 12 R12 0.04442 0.04442 -0.00115 0.05504 13 R13 0.04637 0.04637 0.00243 0.05895 14 R14 0.00000 0.00000 0.00041 0.06184 15 R15 -0.00046 -0.00046 -0.00583 0.06616 16 R16 0.01686 0.01686 -0.00453 0.07341 17 R17 0.00000 0.00000 0.00613 0.07791 18 R18 0.00000 0.00000 -0.01394 0.09009 19 R19 -0.15811 -0.15811 0.00515 0.09261 20 A1 -0.02574 -0.02574 0.01586 0.09512 21 A2 -0.02770 -0.02770 0.00268 0.10120 22 A3 -0.01068 -0.01068 -0.00357 0.10297 23 A4 -0.00974 -0.00974 -0.00767 0.12851 24 A5 0.00165 0.00165 -0.00352 0.15400 25 A6 0.00808 0.00808 0.00078 0.15999 26 A7 -0.01781 -0.01781 -0.00028 0.16000 27 A8 0.01208 0.01208 0.01813 0.17056 28 A9 0.00573 0.00573 -0.00258 0.18942 29 A10 0.03958 0.03958 -0.00125 0.29452 30 A11 -0.02278 -0.02278 -0.00143 0.30778 31 A12 -0.02922 -0.02922 0.01419 0.33237 32 A13 0.03165 0.03165 0.01719 0.34187 33 A14 -0.01099 -0.01099 -0.00223 0.36014 34 A15 -0.01271 -0.01271 0.00026 0.36015 35 A16 -0.00833 -0.00833 -0.00158 0.36246 36 A17 0.09139 0.09139 0.00024 0.36247 37 A18 -0.00645 -0.00645 0.00023 0.37196 38 A19 0.05441 0.05441 0.00091 0.37230 39 A20 -0.01755 -0.01755 0.00555 0.37230 40 A21 -0.02218 -0.02218 0.00153 0.37230 41 A22 -0.02476 -0.02476 0.00546 0.39078 42 A23 0.06659 0.06659 -0.03987 0.42790 43 A24 0.07283 0.07283 0.000001000.00000 44 A25 -0.02158 -0.02158 0.000001000.00000 45 A26 0.04524 0.04524 0.000001000.00000 46 A27 -0.07299 -0.07299 0.000001000.00000 47 A28 0.00191 0.00191 0.000001000.00000 48 A29 0.00435 0.00435 0.000001000.00000 49 A30 -0.01647 -0.01647 0.000001000.00000 50 A31 -0.05682 -0.05682 0.000001000.00000 51 A32 -0.08704 -0.08704 0.000001000.00000 52 A33 0.04639 0.04639 0.000001000.00000 53 A34 0.08754 0.08754 0.000001000.00000 54 A35 -0.01528 -0.01528 0.000001000.00000 55 A36 0.09171 0.09171 0.000001000.00000 56 A37 0.07581 0.07581 0.000001000.00000 57 A38 0.01399 0.01399 0.000001000.00000 58 A39 0.01970 0.01970 0.000001000.00000 59 A40 0.08428 0.08428 0.000001000.00000 60 D1 0.18967 0.18967 0.000001000.00000 61 D2 0.18965 0.18965 0.000001000.00000 62 D3 0.06030 0.06030 0.000001000.00000 63 D4 0.06028 0.06028 0.000001000.00000 64 D5 -0.10991 -0.10991 0.000001000.00000 65 D6 0.02269 0.02269 0.000001000.00000 66 D7 0.01155 0.01155 0.000001000.00000 67 D8 0.01223 0.01223 0.000001000.00000 68 D9 0.01158 0.01158 0.000001000.00000 69 D10 0.01226 0.01226 0.000001000.00000 70 D11 -0.04734 -0.04734 0.000001000.00000 71 D12 -0.04537 -0.04537 0.000001000.00000 72 D13 -0.17582 -0.17582 0.000001000.00000 73 D14 -0.05197 -0.05197 0.000001000.00000 74 D15 -0.04805 -0.04805 0.000001000.00000 75 D16 -0.04609 -0.04609 0.000001000.00000 76 D17 -0.17653 -0.17653 0.000001000.00000 77 D18 -0.05268 -0.05268 0.000001000.00000 78 D19 -0.01700 -0.01700 0.000001000.00000 79 D20 -0.01925 -0.01925 0.000001000.00000 80 D21 -0.00853 -0.00853 0.000001000.00000 81 D22 -0.01078 -0.01078 0.000001000.00000 82 D23 0.05725 0.05725 0.000001000.00000 83 D24 0.08430 0.08430 0.000001000.00000 84 D25 0.28354 0.28354 0.000001000.00000 85 D26 0.04423 0.04423 0.000001000.00000 86 D27 0.07128 0.07128 0.000001000.00000 87 D28 0.27052 0.27052 0.000001000.00000 88 D29 0.10825 0.10825 0.000001000.00000 89 D30 0.13530 0.13530 0.000001000.00000 90 D31 0.33454 0.33454 0.000001000.00000 91 D32 -0.01992 -0.01992 0.000001000.00000 92 D33 0.00714 0.00714 0.000001000.00000 93 D34 0.20637 0.20637 0.000001000.00000 94 D35 -0.04810 -0.04810 0.000001000.00000 95 D36 -0.17117 -0.17117 0.000001000.00000 96 D37 -0.23017 -0.23017 0.000001000.00000 97 D38 0.05939 0.05939 0.000001000.00000 98 D39 0.05937 0.05937 0.000001000.00000 99 D40 -0.08317 -0.08317 0.000001000.00000 100 D41 -0.15527 -0.15527 0.000001000.00000 101 D42 -0.21270 -0.21270 0.000001000.00000 102 D43 -0.06958 -0.06958 0.000001000.00000 103 D44 -0.14168 -0.14168 0.000001000.00000 104 D45 -0.19912 -0.19912 0.000001000.00000 105 D46 -0.09468 -0.09468 0.000001000.00000 106 D47 -0.16678 -0.16678 0.000001000.00000 107 D48 -0.22422 -0.22422 0.000001000.00000 108 D49 -0.00908 -0.00908 0.000001000.00000 109 D50 -0.00061 -0.00061 0.000001000.00000 110 D51 -0.03155 -0.03155 0.000001000.00000 111 D52 -0.03381 -0.03381 0.000001000.00000 112 D53 -0.02363 -0.02363 0.000001000.00000 113 D54 0.06979 0.06979 0.000001000.00000 114 D55 0.12079 0.12079 0.000001000.00000 115 D56 -0.00738 -0.00738 0.000001000.00000 RFO step: Lambda0=4.877639283D-02 Lambda=-2.24464195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.05615041 RMS(Int)= 0.02271352 Iteration 2 RMS(Cart)= 0.01268631 RMS(Int)= 0.00274538 Iteration 3 RMS(Cart)= 0.00041235 RMS(Int)= 0.00270707 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00270707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72133 0.01305 0.00000 -0.03910 -0.03895 2.68238 R2 1.98580 0.01694 0.00000 0.01654 0.01998 2.00578 R3 2.03697 -0.00200 0.00000 0.00205 0.00205 2.03903 R4 2.66241 -0.08250 0.00000 -0.02530 -0.02689 2.63552 R5 2.04058 -0.00291 0.00000 0.00219 0.00219 2.04277 R6 2.71063 0.01722 0.00000 -0.02866 -0.03068 2.67995 R7 2.04058 -0.00363 0.00000 0.00162 0.00162 2.04220 R8 3.46548 -0.01901 0.00000 0.09926 0.09960 3.56508 R9 2.03697 -0.00267 0.00000 0.00152 0.00152 2.03849 R10 2.02052 0.00334 0.00000 0.00629 0.00611 2.02663 R11 4.00464 0.00792 0.00000 0.01704 0.01720 4.02184 R12 2.74169 0.01452 0.00000 -0.03191 -0.03047 2.71122 R13 3.89688 0.00574 0.00000 -0.01164 -0.01208 3.88480 R14 2.02201 0.00306 0.00000 0.00234 0.00234 2.02435 R15 2.01576 -0.00047 0.00000 0.00102 0.00119 2.01695 R16 3.99874 -0.00075 0.00000 -0.01385 -0.01477 3.98397 R17 2.02201 0.01109 0.00000 0.00848 0.00848 2.03049 R18 2.02201 0.00185 0.00000 0.00142 0.00142 2.02342 R19 3.59510 -0.01910 0.00000 0.11386 0.11439 3.70949 A1 2.13753 -0.00387 0.00000 0.01487 0.01438 2.15191 A2 2.02009 -0.00470 0.00000 0.01987 0.01839 2.03849 A3 1.99640 0.00014 0.00000 0.00292 0.00193 1.99833 A4 2.21157 -0.00536 0.00000 -0.00754 -0.00798 2.20360 A5 2.04901 0.00352 0.00000 0.00832 0.00825 2.05727 A6 2.02259 0.00183 0.00000 -0.00090 -0.00089 2.02170 A7 2.20180 -0.00401 0.00000 0.00117 -0.00158 2.20022 A8 2.02735 0.00142 0.00000 -0.00482 -0.00371 2.02364 A9 2.05401 0.00255 0.00000 0.00344 0.00461 2.05862 A10 1.73406 0.01748 0.00000 -0.00873 -0.00779 1.72627 A11 2.02231 -0.00567 0.00000 0.01355 0.01346 2.03577 A12 2.12470 0.00014 0.00000 0.02615 0.02377 2.14848 A13 1.52880 0.01509 0.00000 -0.00532 -0.00421 1.52460 A14 1.95406 -0.01106 0.00000 -0.00603 -0.00630 1.94776 A15 2.00759 -0.00397 0.00000 -0.00181 -0.00269 2.00490 A16 1.62254 -0.00910 0.00000 -0.00223 -0.00219 1.62035 A17 2.02496 0.01007 0.00000 -0.05946 -0.05930 1.96566 A18 1.97351 -0.01746 0.00000 -0.00995 -0.00749 1.96602 A19 1.66965 0.01185 0.00000 -0.03626 -0.03746 1.63220 A20 1.74817 -0.01765 0.00000 -0.00615 -0.00364 1.74453 A21 2.00962 -0.00333 0.00000 0.01049 0.00945 2.01907 A22 2.04246 0.00237 0.00000 0.03213 0.03055 2.07302 A23 1.32119 0.01097 0.00000 -0.04161 -0.04219 1.27900 A24 2.10288 0.01451 0.00000 -0.04019 -0.04075 2.06213 A25 2.09283 -0.00392 0.00000 0.00406 0.00213 2.09496 A26 2.01586 -0.00682 0.00000 -0.04971 -0.05376 1.96210 A27 1.79323 0.00454 0.00000 0.11028 0.11306 1.90629 A28 2.30036 -0.01215 0.00000 -0.03924 -0.05435 2.24600 A29 0.98495 0.00818 0.00000 0.03374 0.04220 1.02715 A30 1.95461 0.01826 0.00000 0.05031 0.03632 1.99093 A31 1.91639 -0.00041 0.00000 0.04869 0.04788 1.96427 A32 1.11374 -0.00984 0.00000 0.06300 0.06308 1.17682 A33 1.71436 0.01823 0.00000 -0.00216 -0.00087 1.71349 A34 1.50925 0.00469 0.00000 -0.06736 -0.06726 1.44199 A35 1.97500 -0.00813 0.00000 -0.00256 -0.00344 1.97156 A36 1.50603 0.01141 0.00000 -0.05548 -0.05492 1.45111 A37 1.56824 0.01409 0.00000 -0.03969 -0.03937 1.52888 A38 2.07614 -0.00994 0.00000 -0.03212 -0.03624 2.03990 A39 1.49305 0.01260 0.00000 0.01811 0.01719 1.51024 A40 1.71884 0.01485 0.00000 -0.06566 -0.07289 1.64594 D1 0.79765 0.01596 0.00000 -0.12444 -0.12505 0.67260 D2 -2.34812 0.01196 0.00000 -0.15978 -0.16048 -2.50860 D3 -2.89847 -0.00059 0.00000 -0.04942 -0.04956 -2.94803 D4 0.23895 -0.00459 0.00000 -0.08476 -0.08499 0.15395 D5 -1.70186 -0.02450 0.00000 0.04493 0.04446 -1.65740 D6 1.98744 -0.00678 0.00000 -0.03400 -0.03411 1.95333 D7 0.05788 0.00245 0.00000 -0.01244 -0.01366 0.04422 D8 -3.09146 -0.00245 0.00000 -0.04659 -0.04722 -3.13868 D9 -3.07959 0.00639 0.00000 0.02242 0.02112 -3.05847 D10 0.05425 0.00149 0.00000 -0.01174 -0.01244 0.04181 D11 0.85578 0.00513 0.00000 0.04646 0.04661 0.90239 D12 2.95142 0.00057 0.00000 0.03984 0.04015 2.99157 D13 -0.73977 -0.01936 0.00000 0.11318 0.11347 -0.62630 D14 1.34347 0.00326 0.00000 0.04522 0.04502 1.38849 D15 -2.27796 0.01010 0.00000 0.08111 0.08081 -2.19715 D16 -0.18231 0.00554 0.00000 0.07449 0.07434 -0.10797 D17 2.40967 -0.01439 0.00000 0.14783 0.14767 2.55735 D18 -1.79027 0.00823 0.00000 0.07987 0.07922 -1.71105 D19 -0.89142 -0.00721 0.00000 -0.01074 -0.01001 -0.90143 D20 -2.99314 -0.00356 0.00000 0.00088 0.00176 -2.99138 D21 -3.03648 -0.00577 0.00000 -0.01873 -0.01835 -3.05483 D22 1.14499 -0.00212 0.00000 -0.00710 -0.00658 1.13841 D23 -0.34036 0.00455 0.00000 -0.02388 -0.02497 -0.36533 D24 -1.36410 -0.00660 0.00000 -0.10894 -0.10667 -1.47078 D25 2.61660 0.00118 0.00000 -0.30511 -0.30125 2.31535 D26 0.17805 0.00228 0.00000 -0.02166 -0.02336 0.15468 D27 -0.84570 -0.00887 0.00000 -0.10672 -0.10506 -0.95076 D28 3.13500 -0.00108 0.00000 -0.30289 -0.29964 2.83536 D29 1.55452 0.00633 0.00000 -0.06956 -0.07109 1.48344 D30 0.53078 -0.00482 0.00000 -0.15462 -0.15279 0.37799 D31 -1.77171 0.00296 0.00000 -0.35079 -0.34736 -2.11907 D32 -2.12700 -0.00360 0.00000 0.01422 0.01263 -2.11437 D33 3.13244 -0.01475 0.00000 -0.07084 -0.06907 3.06337 D34 0.82996 -0.00697 0.00000 -0.26701 -0.26365 0.56631 D35 1.81968 -0.00831 0.00000 0.01923 0.01779 1.83748 D36 -2.91588 0.00621 0.00000 0.21245 0.20854 -2.70734 D37 -1.17377 -0.00289 0.00000 0.25222 0.25971 -0.91406 D38 -0.79148 -0.00070 0.00000 -0.04485 -0.04579 -0.83727 D39 2.34593 -0.00470 0.00000 -0.08019 -0.08122 2.26472 D40 0.54082 -0.00867 0.00000 0.05145 0.05350 0.59432 D41 2.32296 0.00305 0.00000 0.18624 0.18806 2.51103 D42 -2.05108 0.00384 0.00000 0.23984 0.24020 -1.81089 D43 -1.59399 -0.00572 0.00000 0.04536 0.04634 -1.54765 D44 0.18815 0.00600 0.00000 0.18016 0.18091 0.36906 D45 2.09729 0.00679 0.00000 0.23376 0.23304 2.33033 D46 2.68104 -0.00688 0.00000 0.07236 0.07307 2.75411 D47 -1.82000 0.00484 0.00000 0.20716 0.20763 -1.61237 D48 0.08914 0.00563 0.00000 0.26076 0.25976 0.34890 D49 1.19468 -0.00186 0.00000 0.00326 0.00354 1.19822 D50 -0.95038 -0.00042 0.00000 -0.00472 -0.00480 -0.95518 D51 1.23038 -0.00487 0.00000 0.00703 0.00691 1.23729 D52 -0.87134 -0.00122 0.00000 0.01866 0.01869 -0.85266 D53 -2.96671 0.00048 0.00000 0.02104 0.02046 -2.94624 D54 0.24083 0.00824 0.00000 -0.03374 -0.03575 0.20508 D55 2.13571 0.01002 0.00000 -0.07942 -0.08187 2.05384 D56 -1.54581 0.00009 0.00000 0.00436 0.00185 -1.54397 Item Value Threshold Converged? Maximum Force 0.082502 0.000450 NO RMS Force 0.011804 0.000300 NO Maximum Displacement 0.350279 0.001800 NO RMS Displacement 0.064112 0.001200 NO Predicted change in Energy= 1.394783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045994 0.201653 0.055750 2 6 0 0.004372 -0.080167 1.446037 3 6 0 1.152420 -0.130885 2.236278 4 6 0 2.475855 0.139601 1.804360 5 6 0 2.181704 1.818180 0.995069 6 6 0 1.100590 1.794952 0.052167 7 1 0 -0.931182 -0.239589 1.963587 8 1 0 0.997991 -0.364181 3.280121 9 1 0 0.676387 -0.151783 -0.636957 10 1 0 -1.021161 0.383848 -0.368642 11 1 0 3.232885 0.195508 2.570798 12 1 0 2.839007 -0.122641 0.829941 13 1 0 3.165259 1.860800 0.572749 14 1 0 2.002698 2.207781 1.972486 15 1 0 1.466508 1.449375 -0.897150 16 1 0 0.284561 2.481008 -0.047463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419456 0.000000 3 C 2.510275 1.394657 0.000000 4 C 3.069399 2.506975 1.418167 0.000000 5 C 2.908285 2.923674 2.529601 1.886558 0.000000 6 C 1.962975 2.580821 2.912366 2.775197 1.434717 7 H 2.148975 1.080988 2.104180 3.431769 3.855192 8 H 3.436079 2.105186 1.080686 2.148430 3.374216 9 H 1.061412 2.189885 2.912478 3.046805 2.968206 10 H 1.079006 2.135436 3.431475 4.124405 3.765018 11 H 4.132378 3.429924 2.132315 1.078725 2.494186 12 H 3.004624 2.901125 2.196002 1.072446 2.055748 13 H 3.651329 3.810668 3.284153 2.225908 1.071238 14 H 3.448994 3.083044 2.502382 2.128265 1.067322 15 H 2.180021 3.157193 3.523386 3.167403 2.056214 16 H 2.305511 2.978031 3.576401 3.703135 2.263928 6 7 8 9 10 6 C 0.000000 7 H 3.452678 0.000000 8 H 3.884851 2.338908 0.000000 9 H 2.108227 3.058565 3.935993 0.000000 10 H 2.582658 2.415795 4.236744 1.800156 0.000000 11 H 3.667206 4.230539 2.410630 4.116550 5.174233 12 H 2.702626 3.938674 3.074257 2.613344 4.073577 13 H 2.130305 4.809043 4.120371 3.421749 4.538031 14 H 2.161446 3.820648 3.055214 3.759765 4.236901 15 H 1.074488 4.096991 4.578000 1.804355 2.757384 16 H 1.070749 3.594997 4.435865 2.726284 2.491214 11 12 13 14 15 11 H 0.000000 12 H 1.812992 0.000000 13 H 2.601917 2.026482 0.000000 14 H 2.433224 2.726846 1.852352 0.000000 15 H 4.088879 2.708843 2.283776 3.016204 0.000000 16 H 4.557567 3.751536 3.011270 2.665866 1.784162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595249 -0.046189 0.390804 2 6 0 0.881236 -1.107992 -0.223700 3 6 0 -0.497274 -1.313301 -0.172449 4 6 0 -1.443999 -0.469381 0.462144 5 6 0 -0.946972 1.171303 -0.325398 6 6 0 0.457787 1.437799 -0.206884 7 1 0 1.440883 -1.814605 -0.820382 8 1 0 -0.866042 -2.181008 -0.700633 9 1 0 1.356258 0.337718 1.351061 10 1 0 2.628824 0.074267 0.105375 11 1 0 -2.484788 -0.693839 0.288875 12 1 0 -1.241630 0.054976 1.375510 13 1 0 -1.584403 1.747189 0.314592 14 1 0 -1.321405 0.789853 -1.249233 15 1 0 0.653222 1.886785 0.749536 16 1 0 1.142913 1.765231 -0.961797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460130 4.1436548 2.4633252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.5759156694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.583349842 A.U. after 12 cycles Convg = 0.8164D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038343279 0.050610403 0.015026416 2 6 0.032268875 -0.030000247 0.045708769 3 6 -0.056597685 -0.030861687 -0.016294126 4 6 -0.013269414 0.040618100 -0.044106968 5 6 0.005239183 -0.030134678 0.053603766 6 6 -0.031089805 -0.043810725 -0.042764839 7 1 0.002715997 0.003838276 -0.002113011 8 1 0.001289158 0.005820598 -0.002807504 9 1 -0.005264960 -0.031951338 -0.000005801 10 1 0.004480593 0.003854892 -0.000760333 11 1 0.000149747 0.004315557 -0.005055828 12 1 0.000746679 -0.035365612 0.006549215 13 1 0.001046957 0.020001834 0.001251360 14 1 0.004812590 0.032979471 -0.007390989 15 1 0.005148811 0.026207694 -0.011310396 16 1 0.009979996 0.013877460 0.010470270 ------------------------------------------------------------------- Cartesian Forces: Max 0.056597685 RMS 0.025128019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062327340 RMS 0.009487571 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00046 0.01606 0.01736 0.01772 0.02022 Eigenvalues --- 0.02893 0.03497 0.04443 0.04478 0.04716 Eigenvalues --- 0.05219 0.05478 0.05793 0.06153 0.06813 Eigenvalues --- 0.07305 0.07856 0.08730 0.09260 0.09613 Eigenvalues --- 0.10090 0.10178 0.11591 0.15250 0.15990 Eigenvalues --- 0.15992 0.16891 0.18851 0.29901 0.31131 Eigenvalues --- 0.33432 0.34323 0.36013 0.36015 0.36245 Eigenvalues --- 0.36247 0.37190 0.37226 0.37230 0.37230 Eigenvalues --- 0.38846 0.428331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D25 D28 D37 D48 1 0.32972 0.27685 0.26459 -0.23408 -0.21853 D42 D1 D34 D2 D45 1 -0.21059 0.19870 0.19559 0.19429 -0.19374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04879 0.04879 0.02960 -0.00046 2 R2 -0.00825 -0.00825 0.00170 0.01606 3 R3 -0.00382 -0.00382 -0.00041 0.01736 4 R4 -0.03475 -0.03475 -0.00035 0.01772 5 R5 -0.00479 -0.00479 -0.00041 0.02022 6 R6 0.04377 0.04377 -0.00274 0.02893 7 R7 -0.00486 -0.00486 0.00400 0.03497 8 R8 -0.13961 -0.13961 -0.00177 0.04443 9 R9 -0.00389 -0.00389 -0.01583 0.04478 10 R10 -0.00563 -0.00563 0.00701 0.04716 11 R11 0.01873 0.01873 -0.00911 0.05219 12 R12 0.04449 0.04449 0.00198 0.05478 13 R13 0.05131 0.05131 0.00279 0.05793 14 R14 0.00028 0.00028 0.00103 0.06153 15 R15 -0.00080 -0.00080 -0.00462 0.06813 16 R16 0.01904 0.01904 -0.00089 0.07305 17 R17 0.00103 0.00103 0.00520 0.07856 18 R18 0.00017 0.00017 -0.00277 0.08730 19 R19 -0.16312 -0.16312 -0.00661 0.09260 20 A1 -0.02124 -0.02124 -0.01871 0.09613 21 A2 -0.02604 -0.02604 -0.00275 0.10090 22 A3 -0.00950 -0.00950 0.00339 0.10178 23 A4 -0.00954 -0.00954 -0.00144 0.11591 24 A5 0.00168 0.00168 -0.00609 0.15250 25 A6 0.00771 0.00771 0.00130 0.15990 26 A7 -0.01440 -0.01440 0.00047 0.15992 27 A8 0.01016 0.01016 0.01478 0.16891 28 A9 0.00408 0.00408 -0.00279 0.18851 29 A10 0.04138 0.04138 -0.00157 0.29901 30 A11 -0.02355 -0.02355 -0.00209 0.31131 31 A12 -0.02180 -0.02180 0.00839 0.33432 32 A13 0.03250 0.03250 0.01215 0.34323 33 A14 -0.01211 -0.01211 -0.00277 0.36013 34 A15 -0.01157 -0.01157 -0.00021 0.36015 35 A16 -0.01009 -0.01009 -0.00214 0.36245 36 A17 0.09464 0.09464 -0.00020 0.36247 37 A18 -0.01086 -0.01086 0.00121 0.37190 38 A19 0.05790 0.05790 0.00178 0.37226 39 A20 -0.02450 -0.02450 0.00000 0.37230 40 A21 -0.02217 -0.02217 0.00055 0.37230 41 A22 -0.01943 -0.01943 0.00500 0.38846 42 A23 0.06980 0.06980 -0.03065 0.42833 43 A24 0.07770 0.07770 0.000001000.00000 44 A25 -0.01681 -0.01681 0.000001000.00000 45 A26 0.05039 0.05039 0.000001000.00000 46 A27 -0.07059 -0.07059 0.000001000.00000 47 A28 0.02485 0.02485 0.000001000.00000 48 A29 -0.00509 -0.00509 0.000001000.00000 49 A30 0.00738 0.00738 0.000001000.00000 50 A31 -0.05477 -0.05477 0.000001000.00000 51 A32 -0.08977 -0.08977 0.000001000.00000 52 A33 0.04991 0.04991 0.000001000.00000 53 A34 0.08830 0.08830 0.000001000.00000 54 A35 -0.01642 -0.01642 0.000001000.00000 55 A36 0.09372 0.09372 0.000001000.00000 56 A37 0.07833 0.07833 0.000001000.00000 57 A38 0.01858 0.01858 0.000001000.00000 58 A39 0.02561 0.02561 0.000001000.00000 59 A40 0.09052 0.09052 0.000001000.00000 60 D1 0.19870 0.19870 0.000001000.00000 61 D2 0.19429 0.19429 0.000001000.00000 62 D3 0.06098 0.06098 0.000001000.00000 63 D4 0.05657 0.05657 0.000001000.00000 64 D5 -0.11859 -0.11859 0.000001000.00000 65 D6 0.02030 0.02030 0.000001000.00000 66 D7 0.01311 0.01311 0.000001000.00000 67 D8 0.00854 0.00854 0.000001000.00000 68 D9 0.01755 0.01755 0.000001000.00000 69 D10 0.01298 0.01298 0.000001000.00000 70 D11 -0.04840 -0.04840 0.000001000.00000 71 D12 -0.04647 -0.04647 0.000001000.00000 72 D13 -0.18484 -0.18484 0.000001000.00000 73 D14 -0.05214 -0.05214 0.000001000.00000 74 D15 -0.04388 -0.04388 0.000001000.00000 75 D16 -0.04194 -0.04194 0.000001000.00000 76 D17 -0.18031 -0.18031 0.000001000.00000 77 D18 -0.04761 -0.04761 0.000001000.00000 78 D19 -0.02214 -0.02214 0.000001000.00000 79 D20 -0.02366 -0.02366 0.000001000.00000 80 D21 -0.01316 -0.01316 0.000001000.00000 81 D22 -0.01468 -0.01468 0.000001000.00000 82 D23 0.06011 0.06011 0.000001000.00000 83 D24 0.07671 0.07671 0.000001000.00000 84 D25 0.27685 0.27685 0.000001000.00000 85 D26 0.04786 0.04786 0.000001000.00000 86 D27 0.06445 0.06445 0.000001000.00000 87 D28 0.26459 0.26459 0.000001000.00000 88 D29 0.11298 0.11298 0.000001000.00000 89 D30 0.12958 0.12958 0.000001000.00000 90 D31 0.32972 0.32972 0.000001000.00000 91 D32 -0.02115 -0.02115 0.000001000.00000 92 D33 -0.00456 -0.00456 0.000001000.00000 93 D34 0.19559 0.19559 0.000001000.00000 94 D35 -0.04782 -0.04782 0.000001000.00000 95 D36 -0.16225 -0.16225 0.000001000.00000 96 D37 -0.23408 -0.23408 0.000001000.00000 97 D38 0.06247 0.06247 0.000001000.00000 98 D39 0.05806 0.05806 0.000001000.00000 99 D40 -0.08981 -0.08981 0.000001000.00000 100 D41 -0.15395 -0.15395 0.000001000.00000 101 D42 -0.21059 -0.21059 0.000001000.00000 102 D43 -0.07296 -0.07296 0.000001000.00000 103 D44 -0.13710 -0.13710 0.000001000.00000 104 D45 -0.19374 -0.19374 0.000001000.00000 105 D46 -0.09775 -0.09775 0.000001000.00000 106 D47 -0.16188 -0.16188 0.000001000.00000 107 D48 -0.21853 -0.21853 0.000001000.00000 108 D49 -0.00973 -0.00973 0.000001000.00000 109 D50 -0.00075 -0.00075 0.000001000.00000 110 D51 -0.03576 -0.03576 0.000001000.00000 111 D52 -0.03728 -0.03728 0.000001000.00000 112 D53 -0.02335 -0.02335 0.000001000.00000 113 D54 0.07617 0.07617 0.000001000.00000 114 D55 0.12904 0.12904 0.000001000.00000 115 D56 -0.00510 -0.00510 0.000001000.00000 RFO step: Lambda0=2.936738485D-02 Lambda=-1.56233217D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.05924541 RMS(Int)= 0.01817581 Iteration 2 RMS(Cart)= 0.01072284 RMS(Int)= 0.00284648 Iteration 3 RMS(Cart)= 0.00028911 RMS(Int)= 0.00282753 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00282753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68238 0.01248 0.00000 -0.03331 -0.03288 2.64950 R2 2.00578 0.00615 0.00000 0.01175 0.01495 2.02073 R3 2.03903 -0.00310 0.00000 -0.00030 -0.00030 2.03873 R4 2.63552 -0.06233 0.00000 -0.02800 -0.02977 2.60575 R5 2.04277 -0.00393 0.00000 -0.00041 -0.00041 2.04236 R6 2.67995 0.01363 0.00000 -0.02831 -0.03079 2.64916 R7 2.04220 -0.00415 0.00000 -0.00056 -0.00056 2.04165 R8 3.56508 -0.01209 0.00000 0.11054 0.11098 3.67606 R9 2.03849 -0.00326 0.00000 -0.00037 -0.00037 2.03813 R10 2.02663 -0.00122 0.00000 0.00099 0.00033 2.02696 R11 4.02184 0.00971 0.00000 0.05369 0.05413 4.07597 R12 2.71122 0.01002 0.00000 -0.03374 -0.03214 2.67908 R13 3.88480 0.00805 0.00000 0.02551 0.02512 3.90992 R14 2.02435 0.00126 0.00000 0.00102 0.00102 2.02537 R15 2.01695 -0.00338 0.00000 -0.00315 -0.00316 2.01379 R16 3.98397 0.00236 0.00000 0.01516 0.01466 3.99864 R17 2.03049 0.00332 0.00000 0.00196 0.00196 2.03244 R18 2.02342 0.00031 0.00000 -0.00001 -0.00001 2.02341 R19 3.70949 -0.01227 0.00000 0.11819 0.11838 3.82787 A1 2.15191 -0.00162 0.00000 0.00877 0.00950 2.16141 A2 2.03849 -0.00432 0.00000 0.01583 0.01437 2.05286 A3 1.99833 -0.00035 0.00000 -0.00085 -0.00156 1.99676 A4 2.20360 -0.00519 0.00000 -0.01574 -0.01592 2.18768 A5 2.05727 0.00162 0.00000 0.00694 0.00647 2.06373 A6 2.02170 0.00345 0.00000 0.00729 0.00699 2.02869 A7 2.20022 -0.00605 0.00000 -0.01427 -0.01751 2.18271 A8 2.02364 0.00431 0.00000 0.00764 0.00877 2.03241 A9 2.05862 0.00158 0.00000 0.00512 0.00641 2.06503 A10 1.72627 0.01551 0.00000 0.00499 0.00580 1.73207 A11 2.03577 -0.00516 0.00000 0.01314 0.01350 2.04927 A12 2.14848 0.00079 0.00000 0.01266 0.01104 2.15952 A13 1.52460 0.01362 0.00000 0.01015 0.01121 1.53580 A14 1.94776 -0.01014 0.00000 -0.01413 -0.01428 1.93348 A15 2.00490 -0.00286 0.00000 -0.00504 -0.00540 1.99950 A16 1.62035 -0.00778 0.00000 -0.00420 -0.00435 1.61600 A17 1.96566 0.00822 0.00000 -0.04777 -0.04775 1.91790 A18 1.96602 -0.01242 0.00000 -0.00735 -0.00495 1.96107 A19 1.63220 0.00933 0.00000 -0.03186 -0.03322 1.59897 A20 1.74453 -0.01285 0.00000 -0.00323 -0.00107 1.74346 A21 2.01907 -0.00307 0.00000 0.01285 0.01242 2.03149 A22 2.07302 0.00142 0.00000 0.02242 0.02142 2.09444 A23 1.27900 0.01025 0.00000 -0.02697 -0.02782 1.25118 A24 2.06213 0.01131 0.00000 -0.03029 -0.03068 2.03145 A25 2.09496 -0.00268 0.00000 -0.00797 -0.00892 2.08605 A26 1.96210 -0.00800 0.00000 -0.06940 -0.07337 1.88873 A27 1.90629 0.00119 0.00000 0.09547 0.09862 2.00491 A28 2.24600 -0.00791 0.00000 -0.06535 -0.07683 2.16918 A29 1.02715 0.01003 0.00000 0.06498 0.07233 1.09948 A30 1.99093 0.01421 0.00000 0.03563 0.01751 2.00844 A31 1.96427 0.00083 0.00000 0.04664 0.04631 2.01058 A32 1.17682 -0.00759 0.00000 0.05206 0.05197 1.22879 A33 1.71349 0.01585 0.00000 0.01123 0.01185 1.72534 A34 1.44199 0.00574 0.00000 -0.04954 -0.04970 1.39229 A35 1.97156 -0.00870 0.00000 -0.01656 -0.01706 1.95450 A36 1.45111 0.01023 0.00000 -0.03761 -0.03762 1.41350 A37 1.52888 0.01217 0.00000 -0.02268 -0.02264 1.50623 A38 2.03990 -0.00977 0.00000 -0.04643 -0.05017 1.98973 A39 1.51024 0.01103 0.00000 0.02553 0.02555 1.53578 A40 1.64594 0.01190 0.00000 -0.05855 -0.06583 1.58011 D1 0.67260 0.01480 0.00000 -0.10351 -0.10392 0.56868 D2 -2.50860 0.01085 0.00000 -0.15129 -0.15207 -2.66068 D3 -2.94803 -0.00030 0.00000 -0.04712 -0.04691 -2.99494 D4 0.15395 -0.00426 0.00000 -0.09490 -0.09506 0.05889 D5 -1.65740 -0.02283 0.00000 0.01929 0.01920 -1.63820 D6 1.95333 -0.00706 0.00000 -0.04000 -0.04001 1.91332 D7 0.04422 0.00170 0.00000 -0.01430 -0.01578 0.02844 D8 -3.13868 -0.00312 0.00000 -0.05873 -0.05984 3.08466 D9 -3.05847 0.00561 0.00000 0.03262 0.03150 -3.02697 D10 0.04181 0.00079 0.00000 -0.01181 -0.01256 0.02925 D11 0.90239 0.00417 0.00000 0.04581 0.04565 0.94804 D12 2.99157 -0.00018 0.00000 0.03814 0.03856 3.03013 D13 -0.62630 -0.01823 0.00000 0.08612 0.08585 -0.54045 D14 1.38849 0.00155 0.00000 0.03815 0.03806 1.42655 D15 -2.19715 0.00903 0.00000 0.09100 0.09043 -2.10672 D16 -0.10797 0.00468 0.00000 0.08333 0.08334 -0.02463 D17 2.55735 -0.01337 0.00000 0.13130 0.13063 2.68798 D18 -1.71105 0.00641 0.00000 0.08334 0.08284 -1.62821 D19 -0.90143 -0.00667 0.00000 -0.00815 -0.00701 -0.90844 D20 -2.99138 -0.00418 0.00000 -0.00394 -0.00282 -2.99419 D21 -3.05483 -0.00506 0.00000 -0.02000 -0.01960 -3.07442 D22 1.13841 -0.00258 0.00000 -0.01579 -0.01540 1.12301 D23 -0.36533 0.00412 0.00000 -0.02706 -0.02904 -0.39436 D24 -1.47078 -0.00576 0.00000 -0.11301 -0.11073 -1.58150 D25 2.31535 0.00340 0.00000 -0.27427 -0.26887 2.04648 D26 0.15468 0.00093 0.00000 -0.03338 -0.03568 0.11900 D27 -0.95076 -0.00895 0.00000 -0.11934 -0.11737 -1.06814 D28 2.83536 0.00021 0.00000 -0.28059 -0.27552 2.55985 D29 1.48344 0.00632 0.00000 -0.06402 -0.06652 1.41692 D30 0.37799 -0.00356 0.00000 -0.14998 -0.14821 0.22978 D31 -2.11907 0.00560 0.00000 -0.31123 -0.30635 -2.42542 D32 -2.11437 -0.00403 0.00000 -0.00567 -0.00842 -2.12279 D33 3.06337 -0.01391 0.00000 -0.09162 -0.09011 2.97326 D34 0.56631 -0.00475 0.00000 -0.25288 -0.24825 0.31806 D35 1.83748 -0.00618 0.00000 0.02412 0.02442 1.86190 D36 -2.70734 0.00277 0.00000 0.19793 0.19237 -2.51497 D37 -0.91406 -0.00037 0.00000 0.25685 0.26318 -0.65087 D38 -0.83727 -0.00221 0.00000 -0.05221 -0.05272 -0.88999 D39 2.26472 -0.00616 0.00000 -0.10000 -0.10087 2.16385 D40 0.59432 -0.00360 0.00000 0.06817 0.07041 0.66473 D41 2.51103 0.00228 0.00000 0.18351 0.18579 2.69681 D42 -1.81089 0.00333 0.00000 0.23377 0.23505 -1.57584 D43 -1.54765 -0.00149 0.00000 0.06433 0.06569 -1.48196 D44 0.36906 0.00440 0.00000 0.17966 0.18107 0.55013 D45 2.33033 0.00544 0.00000 0.22993 0.23033 2.56066 D46 2.75411 -0.00306 0.00000 0.08607 0.08657 2.84068 D47 -1.61237 0.00282 0.00000 0.20140 0.20195 -1.41042 D48 0.34890 0.00387 0.00000 0.25166 0.25121 0.60011 D49 1.19822 -0.00195 0.00000 0.00470 0.00541 1.20363 D50 -0.95518 -0.00034 0.00000 -0.00715 -0.00718 -0.96235 D51 1.23729 -0.00541 0.00000 0.00035 0.00005 1.23735 D52 -0.85266 -0.00293 0.00000 0.00457 0.00425 -0.84841 D53 -2.94624 -0.00069 0.00000 0.01320 0.01248 -2.93377 D54 0.20508 0.00409 0.00000 -0.04918 -0.05083 0.15424 D55 2.05384 0.00629 0.00000 -0.08614 -0.08831 1.96553 D56 -1.54397 -0.00406 0.00000 -0.02779 -0.03021 -1.57418 Item Value Threshold Converged? Maximum Force 0.062327 0.000450 NO RMS Force 0.009488 0.000300 NO Maximum Displacement 0.343856 0.001800 NO RMS Displacement 0.065608 0.001200 NO Predicted change in Energy=-1.017642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000431 0.147754 0.065116 2 6 0 0.005806 -0.090086 1.446842 3 6 0 1.129278 -0.127505 2.245453 4 6 0 2.439939 0.099143 1.802682 5 6 0 2.189965 1.835845 0.962729 6 6 0 1.117816 1.837040 0.035153 7 1 0 -0.944327 -0.177478 1.954457 8 1 0 0.963009 -0.268789 3.303584 9 1 0 0.785584 -0.155618 -0.594398 10 1 0 -0.955726 0.287411 -0.414647 11 1 0 3.215935 0.143859 2.550386 12 1 0 2.785005 -0.140325 0.815717 13 1 0 3.178229 1.811646 0.548650 14 1 0 2.042581 2.214148 1.948009 15 1 0 1.393397 1.591693 -0.975098 16 1 0 0.234979 2.434721 0.134498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402057 0.000000 3 C 2.470614 1.378901 0.000000 4 C 2.995446 2.467273 1.401873 0.000000 5 C 2.906789 2.951970 2.573943 1.945287 0.000000 6 C 2.025619 2.635004 2.957194 2.809351 1.417710 7 H 2.137278 1.080770 2.094519 3.398943 3.854969 8 H 3.404077 2.096583 1.080392 2.137616 3.378536 9 H 1.069326 2.186095 2.860712 2.923661 2.891861 10 H 1.078848 2.128894 3.405220 4.059869 3.766986 11 H 4.063994 3.402567 2.126208 1.078531 2.536944 12 H 2.898317 2.850402 2.187634 1.072621 2.069041 13 H 3.619494 3.806258 3.292058 2.247295 1.071779 14 H 3.462029 3.115945 2.530995 2.156909 1.065651 15 H 2.259947 3.258770 3.660239 3.322502 2.109337 16 H 2.300010 2.854719 3.438154 3.619338 2.206035 6 7 8 9 10 6 C 0.000000 7 H 3.463300 0.000000 8 H 3.891159 2.338035 0.000000 9 H 2.115987 3.080541 3.903659 0.000000 10 H 2.627403 2.414313 4.220917 1.805753 0.000000 11 H 3.687188 4.214993 2.411071 3.985719 5.120037 12 H 2.701624 3.899491 3.086366 2.446701 3.961038 13 H 2.123587 4.788358 4.101837 3.301733 4.510079 14 H 2.157873 3.826426 3.027876 3.695898 4.276014 15 H 1.075522 4.144540 4.685482 1.888774 2.744747 16 H 1.070744 3.395085 4.228723 2.746691 2.516005 11 12 13 14 15 11 H 0.000000 12 H 1.809845 0.000000 13 H 2.605740 2.009015 0.000000 14 H 2.454733 2.716030 1.846594 0.000000 15 H 4.224559 2.853678 2.357076 3.058339 0.000000 16 H 4.468854 3.687486 3.036851 2.569999 1.812134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558512 0.071794 0.424254 2 6 0 0.981083 -1.024503 -0.231849 3 6 0 -0.355252 -1.362524 -0.195557 4 6 0 -1.350325 -0.641218 0.478829 5 6 0 -1.054469 1.111961 -0.310458 6 6 0 0.300164 1.520989 -0.223456 7 1 0 1.606438 -1.617818 -0.883747 8 1 0 -0.654561 -2.207019 -0.799288 9 1 0 1.212506 0.455228 1.360585 10 1 0 2.588659 0.302191 0.201479 11 1 0 -2.372458 -0.955993 0.339583 12 1 0 -1.174790 -0.080417 1.376163 13 1 0 -1.735809 1.570481 0.378198 14 1 0 -1.426872 0.690926 -1.215807 15 1 0 0.548160 2.079321 0.661705 16 1 0 0.930447 1.704102 -1.069450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3250511 4.1997541 2.4694791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.5520517571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.584165505 A.U. after 14 cycles Convg = 0.5452D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030858827 0.034133259 0.004357996 2 6 0.012957214 -0.022542799 0.028535268 3 6 -0.032981158 -0.026382885 -0.004293576 4 6 -0.006954268 0.026672494 -0.032208878 5 6 0.004823171 -0.023180655 0.030368451 6 6 -0.028295919 -0.025235911 -0.020398737 7 1 0.002333185 0.003162234 -0.003548701 8 1 0.002563976 0.004261826 -0.003088408 9 1 -0.006373714 -0.027701597 0.004250842 10 1 0.004367932 0.004045043 -0.000567830 11 1 -0.000143255 0.004306135 -0.004336728 12 1 -0.001715214 -0.031873575 0.006803783 13 1 0.001837538 0.017314715 0.002072205 14 1 0.004146417 0.029247997 -0.006962031 15 1 0.003772509 0.022115642 -0.003612726 16 1 0.008802759 0.011658076 0.002629070 ------------------------------------------------------------------- Cartesian Forces: Max 0.034133259 RMS 0.017413195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034725761 RMS 0.006639088 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00216 0.01610 0.01766 0.01777 0.02076 Eigenvalues --- 0.03216 0.03526 0.04197 0.04376 0.04547 Eigenvalues --- 0.05242 0.05435 0.05754 0.06131 0.06879 Eigenvalues --- 0.07428 0.07877 0.08258 0.09255 0.09670 Eigenvalues --- 0.10021 0.10160 0.10743 0.15282 0.15953 Eigenvalues --- 0.15968 0.16718 0.18742 0.30305 0.31517 Eigenvalues --- 0.33655 0.34565 0.36012 0.36015 0.36245 Eigenvalues --- 0.36247 0.37147 0.37227 0.37230 0.37230 Eigenvalues --- 0.38880 0.429041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D25 D28 D1 D37 1 0.31879 0.26140 0.24520 0.22675 -0.21761 D13 D2 D48 D42 D17 1 -0.21387 0.20436 -0.19745 -0.19601 -0.19098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05151 0.05151 0.03120 0.00216 2 R2 -0.01098 -0.01098 0.00074 0.01610 3 R3 -0.00499 -0.00499 0.00086 0.01766 4 R4 -0.05559 -0.05559 -0.00096 0.01777 5 R5 -0.00630 -0.00630 0.00083 0.02076 6 R6 0.05036 0.05036 0.00264 0.03216 7 R7 -0.00650 -0.00650 -0.00277 0.03526 8 R8 -0.14704 -0.14704 0.01352 0.04197 9 R9 -0.00516 -0.00516 0.00686 0.04376 10 R10 -0.00697 -0.00697 0.00422 0.04547 11 R11 0.04099 0.04099 -0.00535 0.05242 12 R12 0.04595 0.04595 0.00259 0.05435 13 R13 0.07545 0.07545 0.00146 0.05754 14 R14 0.00092 0.00092 0.00268 0.06131 15 R15 -0.00211 -0.00211 0.00199 0.06879 16 R16 0.02950 0.02950 -0.00175 0.07428 17 R17 0.00284 0.00284 0.00266 0.07877 18 R18 0.00038 0.00038 0.00489 0.08258 19 R19 -0.17414 -0.17414 -0.00331 0.09255 20 A1 -0.02037 -0.02037 -0.01091 0.09670 21 A2 -0.02625 -0.02625 0.00095 0.10021 22 A3 -0.01141 -0.01141 0.00071 0.10160 23 A4 -0.01585 -0.01585 0.00403 0.10743 24 A5 0.00354 0.00354 -0.00567 0.15282 25 A6 0.01069 0.01069 0.00341 0.15953 26 A7 -0.01780 -0.01780 0.00077 0.15968 27 A8 0.01213 0.01213 0.01033 0.16718 28 A9 0.00402 0.00402 -0.00203 0.18742 29 A10 0.05551 0.05551 -0.00081 0.30305 30 A11 -0.02704 -0.02704 -0.00175 0.31517 31 A12 -0.01763 -0.01763 0.00231 0.33655 32 A13 0.04484 0.04484 0.00691 0.34565 33 A14 -0.02029 -0.02029 -0.00267 0.36012 34 A15 -0.01491 -0.01491 -0.00001 0.36015 35 A16 -0.01553 -0.01553 -0.00199 0.36245 36 A17 0.10779 0.10779 -0.00006 0.36247 37 A18 -0.01939 -0.01939 0.00079 0.37147 38 A19 0.06665 0.06665 -0.00030 0.37227 39 A20 -0.03729 -0.03729 0.00032 0.37230 40 A21 -0.02484 -0.02484 0.00002 0.37230 41 A22 -0.01335 -0.01335 0.00337 0.38880 42 A23 0.08238 0.08238 -0.01713 0.42904 43 A24 0.09278 0.09278 0.000001000.00000 44 A25 -0.01883 -0.01883 0.000001000.00000 45 A26 0.04871 0.04871 0.000001000.00000 46 A27 -0.05714 -0.05714 0.000001000.00000 47 A28 0.02858 0.02858 0.000001000.00000 48 A29 0.00467 0.00467 0.000001000.00000 49 A30 0.04656 0.04656 0.000001000.00000 50 A31 -0.05297 -0.05297 0.000001000.00000 51 A32 -0.09946 -0.09946 0.000001000.00000 52 A33 0.07020 0.07020 0.000001000.00000 53 A34 0.09679 0.09679 0.000001000.00000 54 A35 -0.02687 -0.02687 0.000001000.00000 55 A36 0.10857 0.10857 0.000001000.00000 56 A37 0.09371 0.09371 0.000001000.00000 57 A38 0.01497 0.01497 0.000001000.00000 58 A39 0.04286 0.04286 0.000001000.00000 59 A40 0.10156 0.10156 0.000001000.00000 60 D1 0.22675 0.22675 0.000001000.00000 61 D2 0.20436 0.20436 0.000001000.00000 62 D3 0.06228 0.06228 0.000001000.00000 63 D4 0.03989 0.03989 0.000001000.00000 64 D5 -0.15167 -0.15167 0.000001000.00000 65 D6 0.01122 0.01122 0.000001000.00000 66 D7 0.01403 0.01403 0.000001000.00000 67 D8 -0.00880 -0.00880 0.000001000.00000 68 D9 0.03631 0.03631 0.000001000.00000 69 D10 0.01348 0.01348 0.000001000.00000 70 D11 -0.04826 -0.04826 0.000001000.00000 71 D12 -0.04792 -0.04792 0.000001000.00000 72 D13 -0.21387 -0.21387 0.000001000.00000 73 D14 -0.05412 -0.05412 0.000001000.00000 74 D15 -0.02537 -0.02537 0.000001000.00000 75 D16 -0.02503 -0.02503 0.000001000.00000 76 D17 -0.19098 -0.19098 0.000001000.00000 77 D18 -0.03124 -0.03124 0.000001000.00000 78 D19 -0.03557 -0.03557 0.000001000.00000 79 D20 -0.03534 -0.03534 0.000001000.00000 80 D21 -0.02652 -0.02652 0.000001000.00000 81 D22 -0.02628 -0.02628 0.000001000.00000 82 D23 0.06987 0.06987 0.000001000.00000 83 D24 0.05636 0.05636 0.000001000.00000 84 D25 0.26140 0.26140 0.000001000.00000 85 D26 0.05367 0.05367 0.000001000.00000 86 D27 0.04017 0.04017 0.000001000.00000 87 D28 0.24520 0.24520 0.000001000.00000 88 D29 0.12726 0.12726 0.000001000.00000 89 D30 0.11376 0.11376 0.000001000.00000 90 D31 0.31879 0.31879 0.000001000.00000 91 D32 -0.02897 -0.02897 0.000001000.00000 92 D33 -0.04247 -0.04247 0.000001000.00000 93 D34 0.16256 0.16256 0.000001000.00000 94 D35 -0.05415 -0.05415 0.000001000.00000 95 D36 -0.13892 -0.13892 0.000001000.00000 96 D37 -0.21761 -0.21761 0.000001000.00000 97 D38 0.06549 0.06549 0.000001000.00000 98 D39 0.04309 0.04309 0.000001000.00000 99 D40 -0.09914 -0.09914 0.000001000.00000 100 D41 -0.13926 -0.13926 0.000001000.00000 101 D42 -0.19601 -0.19601 0.000001000.00000 102 D43 -0.07703 -0.07703 0.000001000.00000 103 D44 -0.11715 -0.11715 0.000001000.00000 104 D45 -0.17390 -0.17390 0.000001000.00000 105 D46 -0.10058 -0.10058 0.000001000.00000 106 D47 -0.14069 -0.14069 0.000001000.00000 107 D48 -0.19745 -0.19745 0.000001000.00000 108 D49 -0.01219 -0.01219 0.000001000.00000 109 D50 -0.00313 -0.00313 0.000001000.00000 110 D51 -0.04825 -0.04825 0.000001000.00000 111 D52 -0.04802 -0.04802 0.000001000.00000 112 D53 -0.02486 -0.02486 0.000001000.00000 113 D54 0.08670 0.08670 0.000001000.00000 114 D55 0.14409 0.14409 0.000001000.00000 115 D56 -0.01214 -0.01214 0.000001000.00000 RFO step: Lambda0=3.229381769D-02 Lambda=-9.49531682D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.05601162 RMS(Int)= 0.00622943 Iteration 2 RMS(Cart)= 0.00449705 RMS(Int)= 0.00152970 Iteration 3 RMS(Cart)= 0.00004442 RMS(Int)= 0.00152873 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00152873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64950 0.00830 0.00000 -0.03652 -0.03577 2.61373 R2 2.02073 -0.00158 0.00000 0.00431 0.00683 2.02756 R3 2.03873 -0.00310 0.00000 0.00084 0.00084 2.03957 R4 2.60575 -0.03473 0.00000 0.02145 0.02105 2.62679 R5 2.04236 -0.00397 0.00000 0.00092 0.00092 2.04327 R6 2.64916 0.00927 0.00000 -0.03392 -0.03512 2.61404 R7 2.04165 -0.00398 0.00000 0.00110 0.00110 2.04275 R8 3.67606 -0.00526 0.00000 0.13022 0.13030 3.80636 R9 2.03813 -0.00293 0.00000 0.00122 0.00122 2.03935 R10 2.02696 -0.00328 0.00000 0.00058 0.00032 2.02728 R11 4.07597 0.01055 0.00000 0.03882 0.03960 4.11557 R12 2.67908 0.00548 0.00000 -0.03843 -0.03809 2.64099 R13 3.90992 0.00960 0.00000 0.01319 0.01282 3.92274 R14 2.02537 0.00050 0.00000 -0.00028 -0.00028 2.02509 R15 2.01379 -0.00349 0.00000 -0.00160 -0.00168 2.01211 R16 3.99864 0.00549 0.00000 0.02567 0.02523 4.02386 R17 2.03244 -0.00068 0.00000 -0.00370 -0.00370 2.02874 R18 2.02341 -0.00051 0.00000 -0.00101 -0.00101 2.02240 R19 3.82787 -0.00486 0.00000 0.14256 0.14172 3.96959 A1 2.16141 -0.00052 0.00000 0.00586 0.00397 2.16538 A2 2.05286 -0.00324 0.00000 0.02031 0.01940 2.07226 A3 1.99676 -0.00042 0.00000 0.00460 0.00417 2.00093 A4 2.18768 -0.00509 0.00000 -0.00649 -0.00732 2.18035 A5 2.06373 0.00014 0.00000 -0.00076 -0.00047 2.06326 A6 2.02869 0.00470 0.00000 0.00583 0.00616 2.03485 A7 2.18271 -0.00637 0.00000 -0.00566 -0.00854 2.17417 A8 2.03241 0.00543 0.00000 0.00506 0.00641 2.03881 A9 2.06503 0.00063 0.00000 -0.00058 0.00083 2.06587 A10 1.73207 0.01218 0.00000 -0.01435 -0.01415 1.71792 A11 2.04927 -0.00355 0.00000 0.02058 0.02107 2.07034 A12 2.15952 0.00007 0.00000 0.00281 0.00024 2.15976 A13 1.53580 0.01109 0.00000 -0.00344 -0.00294 1.53286 A14 1.93348 -0.00839 0.00000 -0.00311 -0.00326 1.93022 A15 1.99950 -0.00159 0.00000 0.00419 0.00345 2.00295 A16 1.61600 -0.00625 0.00000 0.00191 0.00209 1.61809 A17 1.91790 0.00619 0.00000 -0.06083 -0.06097 1.85693 A18 1.96107 -0.00780 0.00000 0.00451 0.00459 1.96566 A19 1.59897 0.00663 0.00000 -0.03902 -0.03944 1.55953 A20 1.74346 -0.00828 0.00000 0.01641 0.01704 1.76050 A21 2.03149 -0.00204 0.00000 0.02248 0.02262 2.05411 A22 2.09444 0.00077 0.00000 0.00923 0.00795 2.10239 A23 1.25118 0.00863 0.00000 -0.03693 -0.03708 1.21410 A24 2.03145 0.00767 0.00000 -0.04863 -0.04867 1.98277 A25 2.08605 -0.00202 0.00000 -0.00252 -0.00450 2.08154 A26 1.88873 -0.00698 0.00000 -0.06623 -0.06819 1.82055 A27 2.00491 -0.00149 0.00000 0.05458 0.05482 2.05973 A28 2.16918 -0.00282 0.00000 -0.03929 -0.04544 2.12374 A29 1.09948 0.00905 0.00000 0.04159 0.04580 1.14528 A30 2.00844 0.00865 0.00000 -0.01177 -0.02204 1.98640 A31 2.01058 0.00038 0.00000 0.03861 0.03728 2.04787 A32 1.22879 -0.00470 0.00000 0.06010 0.05975 1.28853 A33 1.72534 0.01203 0.00000 -0.02181 -0.02239 1.70295 A34 1.39229 0.00538 0.00000 -0.05224 -0.05197 1.34033 A35 1.95450 -0.00763 0.00000 -0.00392 -0.00354 1.95096 A36 1.41350 0.00815 0.00000 -0.05254 -0.05225 1.36125 A37 1.50623 0.00919 0.00000 -0.04071 -0.04002 1.46621 A38 1.98973 -0.00713 0.00000 -0.03101 -0.03356 1.95618 A39 1.53578 0.00793 0.00000 -0.00595 -0.00524 1.53055 A40 1.58011 0.00863 0.00000 -0.06301 -0.06397 1.51615 D1 0.56868 0.01211 0.00000 -0.13359 -0.13378 0.43490 D2 -2.66068 0.00866 0.00000 -0.15356 -0.15417 -2.81484 D3 -2.99494 0.00032 0.00000 -0.04656 -0.04566 -3.04060 D4 0.05889 -0.00312 0.00000 -0.06653 -0.06605 -0.00716 D5 -1.63820 -0.01819 0.00000 0.06169 0.06268 -1.57552 D6 1.91332 -0.00613 0.00000 -0.02624 -0.02554 1.88778 D7 0.02844 0.00096 0.00000 -0.01525 -0.01595 0.01249 D8 3.08466 -0.00331 0.00000 -0.03191 -0.03249 3.05217 D9 -3.02697 0.00454 0.00000 0.00464 0.00443 -3.02254 D10 0.02925 0.00027 0.00000 -0.01202 -0.01212 0.01713 D11 0.94804 0.00275 0.00000 0.04236 0.04257 0.99062 D12 3.03013 -0.00086 0.00000 0.03854 0.03872 3.06885 D13 -0.54045 -0.01510 0.00000 0.11491 0.11478 -0.42567 D14 1.42655 0.00037 0.00000 0.03854 0.03832 1.46487 D15 -2.10672 0.00688 0.00000 0.05906 0.05912 -2.04760 D16 -0.02463 0.00328 0.00000 0.05523 0.05527 0.03063 D17 2.68798 -0.01096 0.00000 0.13160 0.13132 2.81929 D18 -1.62821 0.00451 0.00000 0.05524 0.05486 -1.57335 D19 -0.90844 -0.00474 0.00000 0.02129 0.02264 -0.88580 D20 -2.99419 -0.00364 0.00000 0.01413 0.01539 -2.97880 D21 -3.07442 -0.00373 0.00000 0.00694 0.00767 -3.06675 D22 1.12301 -0.00263 0.00000 -0.00021 0.00043 1.12343 D23 -0.39436 0.00303 0.00000 -0.05145 -0.05153 -0.44589 D24 -1.58150 -0.00425 0.00000 -0.08266 -0.08098 -1.66248 D25 2.04648 0.00468 0.00000 -0.22018 -0.21785 1.82862 D26 0.11900 -0.00031 0.00000 -0.05226 -0.05299 0.06601 D27 -1.06814 -0.00760 0.00000 -0.08347 -0.08244 -1.15058 D28 2.55985 0.00134 0.00000 -0.22099 -0.21932 2.34053 D29 1.41692 0.00538 0.00000 -0.08491 -0.08562 1.33131 D30 0.22978 -0.00190 0.00000 -0.11612 -0.11507 0.11472 D31 -2.42542 0.00703 0.00000 -0.25364 -0.25194 -2.67736 D32 -2.12279 -0.00388 0.00000 -0.00772 -0.00802 -2.13081 D33 2.97326 -0.01116 0.00000 -0.03893 -0.03748 2.93578 D34 0.31806 -0.00223 0.00000 -0.17645 -0.17435 0.14371 D35 1.86190 -0.00225 0.00000 0.05288 0.05339 1.91529 D36 -2.51497 0.00057 0.00000 0.15009 0.14755 -2.36742 D37 -0.65087 0.00067 0.00000 0.21384 0.21293 -0.43794 D38 -0.88999 -0.00224 0.00000 -0.05669 -0.05648 -0.94647 D39 2.16385 -0.00569 0.00000 -0.07666 -0.07687 2.08698 D40 0.66473 0.00076 0.00000 0.09308 0.09456 0.75928 D41 2.69681 0.00162 0.00000 0.14514 0.14643 2.84324 D42 -1.57584 0.00165 0.00000 0.18597 0.18744 -1.38840 D43 -1.48196 0.00229 0.00000 0.08821 0.08898 -1.39298 D44 0.55013 0.00315 0.00000 0.14027 0.14085 0.69098 D45 2.56066 0.00318 0.00000 0.18111 0.18187 2.74253 D46 2.84068 0.00057 0.00000 0.10207 0.10243 2.94311 D47 -1.41042 0.00143 0.00000 0.15413 0.15430 -1.25612 D48 0.60011 0.00146 0.00000 0.19496 0.19531 0.79542 D49 1.20363 -0.00119 0.00000 0.01421 0.01473 1.21837 D50 -0.96235 -0.00018 0.00000 -0.00013 -0.00023 -0.96258 D51 1.23735 -0.00494 0.00000 0.02055 0.02118 1.25853 D52 -0.84841 -0.00384 0.00000 0.01339 0.01394 -0.83447 D53 -2.93377 -0.00139 0.00000 0.01348 0.01328 -2.92049 D54 0.15424 0.00078 0.00000 -0.07795 -0.07852 0.07573 D55 1.96553 0.00313 0.00000 -0.11141 -0.11260 1.85293 D56 -1.57418 -0.00613 0.00000 -0.03422 -0.03501 -1.60919 Item Value Threshold Converged? Maximum Force 0.034726 0.000450 NO RMS Force 0.006639 0.000300 NO Maximum Displacement 0.291158 0.001800 NO RMS Displacement 0.057676 0.001200 NO Predicted change in Energy= 8.016158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027799 0.092624 0.061113 2 6 0 0.000246 -0.088165 1.432097 3 6 0 1.120654 -0.110403 2.254532 4 6 0 2.420932 0.059958 1.814371 5 6 0 2.199659 1.854828 0.927449 6 6 0 1.120171 1.886746 0.040406 7 1 0 -0.961996 -0.121266 1.924139 8 1 0 0.943108 -0.175461 3.318840 9 1 0 0.871488 -0.141258 -0.559115 10 1 0 -0.907768 0.187222 -0.468638 11 1 0 3.214040 0.093029 2.545470 12 1 0 2.742402 -0.145442 0.811701 13 1 0 3.182735 1.757279 0.512193 14 1 0 2.088972 2.209514 1.925279 15 1 0 1.316317 1.704743 -0.999278 16 1 0 0.203142 2.379513 0.288572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383127 0.000000 3 C 2.458991 1.390039 0.000000 4 C 2.966827 2.455157 1.383289 0.000000 5 C 2.927948 2.977803 2.605290 2.014237 0.000000 6 C 2.100615 2.662951 2.981771 2.859385 1.397554 7 H 2.120450 1.081254 2.108722 3.389557 3.859327 8 H 3.394473 2.111021 1.080975 2.121984 3.379312 9 H 1.072937 2.174122 2.824827 2.841602 2.821041 10 H 1.079292 2.124410 3.408626 4.038387 3.792897 11 H 4.040317 3.406010 2.123274 1.079176 2.598249 12 H 2.826504 2.812044 2.170957 1.072790 2.075825 13 H 3.595576 3.792113 3.282706 2.270883 1.071631 14 H 3.493534 3.144096 2.535363 2.177864 1.064763 15 H 2.320267 3.295170 3.730994 3.441237 2.124875 16 H 2.304853 2.727316 3.302501 3.553448 2.160912 6 7 8 9 10 6 C 0.000000 7 H 3.451954 0.000000 8 H 3.877136 2.361684 0.000000 9 H 2.129336 3.086845 3.878768 0.000000 10 H 2.694447 2.413190 4.231108 1.811584 0.000000 11 H 3.725192 4.227440 2.413984 3.896266 5.107154 12 H 2.712253 3.867902 3.086115 2.319369 3.882483 13 H 2.119791 4.764590 4.077829 3.177106 4.489913 14 H 2.143712 3.839394 2.990506 3.630512 4.336007 15 H 1.073565 4.131754 4.724468 1.949189 2.744268 16 H 1.070210 3.207261 4.032118 2.742180 2.571698 11 12 13 14 15 11 H 0.000000 12 H 1.812530 0.000000 13 H 2.627723 1.975840 0.000000 14 H 2.475868 2.685674 1.843271 0.000000 15 H 4.331768 2.955765 2.402253 3.066729 0.000000 16 H 4.403079 3.618965 3.052074 2.502812 1.831129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520312 0.293777 0.462789 2 6 0 1.145400 -0.834229 -0.244377 3 6 0 -0.124779 -1.398638 -0.227172 4 6 0 -1.195948 -0.899188 0.491601 5 6 0 -1.231384 0.959262 -0.284323 6 6 0 0.020576 1.579488 -0.251580 7 1 0 1.855893 -1.262447 -0.937875 8 1 0 -0.297833 -2.230542 -0.895375 9 1 0 1.036863 0.628865 1.360112 10 1 0 2.506785 0.701766 0.303773 11 1 0 -2.158574 -1.374597 0.382249 12 1 0 -1.092983 -0.289376 1.368188 13 1 0 -1.947575 1.243473 0.460449 14 1 0 -1.565666 0.464376 -1.165835 15 1 0 0.241327 2.226381 0.576274 16 1 0 0.616691 1.689264 -1.133592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2981978 4.1263490 2.4605429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.1126766699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.577222511 A.U. after 15 cycles Convg = 0.8771D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018671589 0.012447093 0.005033957 2 6 0.004818074 -0.018570860 0.015657028 3 6 -0.018048750 -0.023630021 -0.000012356 4 6 -0.008141801 0.004645195 -0.017888760 5 6 -0.002554220 -0.002013336 0.005923307 6 6 -0.009229147 -0.004288064 -0.002713967 7 1 0.003216474 0.002614070 -0.003454207 8 1 0.002228072 0.003116167 -0.003989479 9 1 -0.006765910 -0.022849016 0.005699405 10 1 0.004359524 0.004393294 0.000504534 11 1 -0.001363118 0.004845571 -0.004045412 12 1 -0.002799659 -0.027395973 0.007665728 13 1 0.002254623 0.014756869 0.002023641 14 1 0.004993854 0.024382329 -0.005985073 15 1 0.001816736 0.017298138 -0.001511892 16 1 0.006543661 0.010248545 -0.002906453 ------------------------------------------------------------------- Cartesian Forces: Max 0.027395973 RMS 0.010696079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023272241 RMS 0.005551908 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00028 0.01593 0.01773 0.01781 0.02108 Eigenvalues --- 0.03084 0.03621 0.03879 0.04215 0.04418 Eigenvalues --- 0.05139 0.05398 0.05748 0.06130 0.06803 Eigenvalues --- 0.07562 0.07834 0.08077 0.09292 0.09760 Eigenvalues --- 0.10111 0.10152 0.10688 0.15255 0.15921 Eigenvalues --- 0.15953 0.16518 0.18586 0.30744 0.31921 Eigenvalues --- 0.33879 0.34719 0.36009 0.36015 0.36243 Eigenvalues --- 0.36247 0.37182 0.37227 0.37230 0.37230 Eigenvalues --- 0.38902 0.428851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D1 D13 D25 D28 1 0.30510 0.26052 -0.25248 0.24031 0.21743 D2 D17 D5 R19 D37 1 0.20915 -0.20208 -0.19732 -0.17207 -0.17057 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05278 0.05278 0.02922 0.00028 2 R2 -0.01531 -0.01531 0.00128 0.01593 3 R3 -0.00702 -0.00702 0.00066 0.01773 4 R4 -0.07987 -0.07987 -0.00198 0.01781 5 R5 -0.00897 -0.00897 0.00105 0.02108 6 R6 0.05399 0.05399 -0.00601 0.03084 7 R7 -0.00923 -0.00923 -0.01152 0.03621 8 R8 -0.14045 -0.14045 -0.00702 0.03879 9 R9 -0.00713 -0.00713 0.00338 0.04215 10 R10 -0.01158 -0.01158 0.00231 0.04418 11 R11 0.08754 0.08754 0.00352 0.05139 12 R12 0.04667 0.04667 0.00197 0.05398 13 R13 0.12375 0.12375 -0.00100 0.05748 14 R14 0.00154 0.00154 0.00413 0.06130 15 R15 -0.00476 -0.00476 0.00049 0.06803 16 R16 0.05886 0.05886 -0.00226 0.07562 17 R17 0.00336 0.00336 0.00154 0.07834 18 R18 0.00020 0.00020 0.00244 0.08077 19 R19 -0.17207 -0.17207 -0.00098 0.09292 20 A1 -0.01306 -0.01306 0.00065 0.09760 21 A2 -0.02609 -0.02609 0.00243 0.10111 22 A3 -0.01472 -0.01472 0.00052 0.10152 23 A4 -0.02596 -0.02596 -0.00410 0.10688 24 A5 0.00394 0.00394 -0.00779 0.15255 25 A6 0.01742 0.01742 0.00519 0.15921 26 A7 -0.02752 -0.02752 0.00128 0.15953 27 A8 0.01890 0.01890 0.00978 0.16518 28 A9 0.00428 0.00428 -0.00260 0.18586 29 A10 0.07805 0.07805 -0.00018 0.30744 30 A11 -0.02884 -0.02884 0.00052 0.31921 31 A12 -0.01228 -0.01228 -0.00149 0.33879 32 A13 0.06768 0.06768 0.00402 0.34719 33 A14 -0.03362 -0.03362 -0.00301 0.36009 34 A15 -0.01829 -0.01829 -0.00003 0.36015 35 A16 -0.02491 -0.02491 -0.00232 0.36243 36 A17 0.12525 0.12525 -0.00003 0.36247 37 A18 -0.02599 -0.02599 0.00025 0.37182 38 A19 0.07546 0.07546 -0.00076 0.37227 39 A20 -0.04998 -0.04998 -0.00063 0.37230 40 A21 -0.02487 -0.02487 -0.00003 0.37230 41 A22 -0.00736 -0.00736 -0.00218 0.38902 42 A23 0.10004 0.10004 -0.01131 0.42885 43 A24 0.11170 0.11170 0.000001000.00000 44 A25 -0.02143 -0.02143 0.000001000.00000 45 A26 0.03246 0.03246 0.000001000.00000 46 A27 -0.03918 -0.03918 0.000001000.00000 47 A28 0.02184 0.02184 0.000001000.00000 48 A29 0.03331 0.03331 0.000001000.00000 49 A30 0.07905 0.07905 0.000001000.00000 50 A31 -0.04645 -0.04645 0.000001000.00000 51 A32 -0.11138 -0.11138 0.000001000.00000 52 A33 0.09798 0.09798 0.000001000.00000 53 A34 0.10942 0.10942 0.000001000.00000 54 A35 -0.04514 -0.04514 0.000001000.00000 55 A36 0.12919 0.12919 0.000001000.00000 56 A37 0.11462 0.11462 0.000001000.00000 57 A38 0.00461 0.00461 0.000001000.00000 58 A39 0.06486 0.06486 0.000001000.00000 59 A40 0.10801 0.10801 0.000001000.00000 60 D1 0.26052 0.26052 0.000001000.00000 61 D2 0.20915 0.20915 0.000001000.00000 62 D3 0.06196 0.06196 0.000001000.00000 63 D4 0.01059 0.01059 0.000001000.00000 64 D5 -0.19732 -0.19732 0.000001000.00000 65 D6 -0.00403 -0.00403 0.000001000.00000 66 D7 0.01135 0.01135 0.000001000.00000 67 D8 -0.03907 -0.03907 0.000001000.00000 68 D9 0.06266 0.06266 0.000001000.00000 69 D10 0.01224 0.01224 0.000001000.00000 70 D11 -0.04659 -0.04659 0.000001000.00000 71 D12 -0.04653 -0.04653 0.000001000.00000 72 D13 -0.25248 -0.25248 0.000001000.00000 73 D14 -0.05560 -0.05560 0.000001000.00000 74 D15 0.00381 0.00381 0.000001000.00000 75 D16 0.00386 0.00386 0.000001000.00000 76 D17 -0.20208 -0.20208 0.000001000.00000 77 D18 -0.00520 -0.00520 0.000001000.00000 78 D19 -0.04629 -0.04629 0.000001000.00000 79 D20 -0.04866 -0.04866 0.000001000.00000 80 D21 -0.04189 -0.04189 0.000001000.00000 81 D22 -0.04426 -0.04426 0.000001000.00000 82 D23 0.07324 0.07324 0.000001000.00000 83 D24 0.02302 0.02302 0.000001000.00000 84 D25 0.24031 0.24031 0.000001000.00000 85 D26 0.05036 0.05036 0.000001000.00000 86 D27 0.00014 0.00014 0.000001000.00000 87 D28 0.21743 0.21743 0.000001000.00000 88 D29 0.13802 0.13802 0.000001000.00000 89 D30 0.08780 0.08780 0.000001000.00000 90 D31 0.30510 0.30510 0.000001000.00000 91 D32 -0.05076 -0.05076 0.000001000.00000 92 D33 -0.10098 -0.10098 0.000001000.00000 93 D34 0.11631 0.11631 0.000001000.00000 94 D35 -0.04947 -0.04947 0.000001000.00000 95 D36 -0.10255 -0.10255 0.000001000.00000 96 D37 -0.17057 -0.17057 0.000001000.00000 97 D38 0.06354 0.06354 0.000001000.00000 98 D39 0.01218 0.01218 0.000001000.00000 99 D40 -0.09492 -0.09492 0.000001000.00000 100 D41 -0.10824 -0.10824 0.000001000.00000 101 D42 -0.16823 -0.16823 0.000001000.00000 102 D43 -0.06309 -0.06309 0.000001000.00000 103 D44 -0.07641 -0.07641 0.000001000.00000 104 D45 -0.13640 -0.13640 0.000001000.00000 105 D46 -0.08831 -0.08831 0.000001000.00000 106 D47 -0.10162 -0.10162 0.000001000.00000 107 D48 -0.16162 -0.16162 0.000001000.00000 108 D49 -0.00917 -0.00917 0.000001000.00000 109 D50 -0.00477 -0.00477 0.000001000.00000 110 D51 -0.06610 -0.06610 0.000001000.00000 111 D52 -0.06846 -0.06846 0.000001000.00000 112 D53 -0.02898 -0.02898 0.000001000.00000 113 D54 0.08652 0.08652 0.000001000.00000 114 D55 0.15131 0.15131 0.000001000.00000 115 D56 -0.03748 -0.03748 0.000001000.00000 RFO step: Lambda0=2.936047736D-02 Lambda=-8.02884745D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.04010839 RMS(Int)= 0.00186460 Iteration 2 RMS(Cart)= 0.00164112 RMS(Int)= 0.00084191 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00084191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 0.00141 0.00000 -0.03567 -0.03512 2.57861 R2 2.02756 -0.00528 0.00000 0.00330 0.00446 2.03201 R3 2.03957 -0.00364 0.00000 0.00118 0.00118 2.04075 R4 2.62679 -0.02327 0.00000 0.03927 0.03940 2.66619 R5 2.04327 -0.00451 0.00000 0.00161 0.00161 2.04489 R6 2.61404 0.00218 0.00000 -0.03481 -0.03521 2.57883 R7 2.04275 -0.00448 0.00000 0.00182 0.00182 2.04457 R8 3.80636 0.00600 0.00000 0.13772 0.13753 3.94389 R9 2.03935 -0.00359 0.00000 0.00129 0.00129 2.04063 R10 2.02728 -0.00508 0.00000 0.00126 0.00152 2.02880 R11 4.11557 0.01440 0.00000 0.02498 0.02544 4.14101 R12 2.64099 -0.00523 0.00000 -0.04126 -0.04139 2.59960 R13 3.92274 0.01222 0.00000 0.00243 0.00211 3.92485 R14 2.02509 -0.00006 0.00000 -0.00113 -0.00113 2.02396 R15 2.01211 -0.00418 0.00000 -0.00008 -0.00004 2.01207 R16 4.02386 0.00976 0.00000 0.02970 0.02942 4.05328 R17 2.02874 -0.00114 0.00000 -0.00334 -0.00334 2.02541 R18 2.02240 -0.00156 0.00000 -0.00176 -0.00176 2.02064 R19 3.96959 0.00846 0.00000 0.15456 0.15404 4.12363 A1 2.16538 0.00111 0.00000 0.00215 -0.00084 2.16454 A2 2.07226 -0.00338 0.00000 0.01602 0.01548 2.08774 A3 2.00093 -0.00004 0.00000 0.00743 0.00724 2.00817 A4 2.18035 -0.00497 0.00000 0.00391 0.00324 2.18359 A5 2.06326 0.00054 0.00000 -0.00112 -0.00079 2.06247 A6 2.03485 0.00412 0.00000 -0.00272 -0.00240 2.03244 A7 2.17417 -0.00671 0.00000 0.00428 0.00259 2.17676 A8 2.03881 0.00489 0.00000 -0.00336 -0.00252 2.03629 A9 2.06587 0.00150 0.00000 -0.00046 0.00038 2.06624 A10 1.71792 0.01269 0.00000 -0.02210 -0.02216 1.69576 A11 2.07034 -0.00306 0.00000 0.01770 0.01787 2.08821 A12 2.15976 0.00064 0.00000 -0.00018 -0.00291 2.15684 A13 1.53286 0.01249 0.00000 -0.01066 -0.01065 1.52221 A14 1.93022 -0.00823 0.00000 0.00471 0.00452 1.93473 A15 2.00295 -0.00078 0.00000 0.00808 0.00726 2.01020 A16 1.61809 -0.00595 0.00000 0.00672 0.00707 1.62516 A17 1.85693 0.00185 0.00000 -0.06827 -0.06851 1.78842 A18 1.96566 -0.00623 0.00000 0.00666 0.00612 1.97178 A19 1.55953 0.00526 0.00000 -0.03775 -0.03770 1.52183 A20 1.76050 -0.00595 0.00000 0.02366 0.02385 1.78435 A21 2.05411 -0.00108 0.00000 0.02093 0.02082 2.07493 A22 2.10239 0.00128 0.00000 0.00413 0.00282 2.10521 A23 1.21410 0.00800 0.00000 -0.04006 -0.03979 1.17431 A24 1.98277 0.00323 0.00000 -0.06035 -0.06042 1.92236 A25 2.08154 -0.00187 0.00000 0.00110 -0.00133 2.08021 A26 1.82055 -0.00652 0.00000 -0.04066 -0.04116 1.77939 A27 2.05973 -0.00178 0.00000 0.02874 0.02800 2.08773 A28 2.12374 0.00039 0.00000 -0.01574 -0.01881 2.10493 A29 1.14528 0.00787 0.00000 0.01076 0.01228 1.15755 A30 1.98640 0.00535 0.00000 -0.03813 -0.04158 1.94483 A31 2.04787 -0.00075 0.00000 0.02111 0.01936 2.06723 A32 1.28853 0.00059 0.00000 0.06480 0.06481 1.35334 A33 1.70295 0.01152 0.00000 -0.03380 -0.03407 1.66888 A34 1.34033 0.00198 0.00000 -0.05438 -0.05407 1.28626 A35 1.95096 -0.00662 0.00000 0.00810 0.00832 1.95929 A36 1.36125 0.00449 0.00000 -0.06070 -0.06029 1.30096 A37 1.46621 0.00583 0.00000 -0.05151 -0.05071 1.41550 A38 1.95618 -0.00671 0.00000 -0.01834 -0.01967 1.93650 A39 1.53055 0.00546 0.00000 -0.02505 -0.02432 1.50623 A40 1.51615 0.00767 0.00000 -0.05174 -0.05128 1.46487 D1 0.43490 0.00900 0.00000 -0.12751 -0.12745 0.30745 D2 -2.81484 0.00579 0.00000 -0.12696 -0.12704 -2.94188 D3 -3.04060 0.00055 0.00000 -0.03300 -0.03253 -3.07313 D4 -0.00716 -0.00267 0.00000 -0.03244 -0.03212 -0.03928 D5 -1.57552 -0.01524 0.00000 0.07875 0.07911 -1.49641 D6 1.88778 -0.00651 0.00000 -0.01385 -0.01343 1.87436 D7 0.01249 0.00011 0.00000 -0.01229 -0.01237 0.00012 D8 3.05217 -0.00348 0.00000 -0.00697 -0.00701 3.04515 D9 -3.02254 0.00347 0.00000 -0.01292 -0.01286 -3.03540 D10 0.01713 -0.00013 0.00000 -0.00760 -0.00750 0.00963 D11 0.99062 0.00171 0.00000 0.03040 0.03090 1.02152 D12 3.06885 -0.00092 0.00000 0.02896 0.02900 3.09785 D13 -0.42567 -0.01201 0.00000 0.11789 0.11782 -0.30785 D14 1.46487 -0.00101 0.00000 0.02746 0.02726 1.49213 D15 -2.04760 0.00518 0.00000 0.02515 0.02562 -2.02199 D16 0.03063 0.00255 0.00000 0.02371 0.02371 0.05435 D17 2.81929 -0.00854 0.00000 0.11264 0.11253 2.93182 D18 -1.57335 0.00247 0.00000 0.02222 0.02197 -1.55138 D19 -0.88580 -0.00269 0.00000 0.03108 0.03167 -0.85413 D20 -2.97880 -0.00258 0.00000 0.02431 0.02505 -2.95375 D21 -3.06675 -0.00264 0.00000 0.02093 0.02149 -3.04526 D22 1.12343 -0.00253 0.00000 0.01417 0.01487 1.13831 D23 -0.44589 0.00276 0.00000 -0.04178 -0.04128 -0.48717 D24 -1.66248 -0.00296 0.00000 -0.03694 -0.03595 -1.69843 D25 1.82862 0.00419 0.00000 -0.15249 -0.15169 1.67693 D26 0.06601 -0.00121 0.00000 -0.04068 -0.04108 0.02494 D27 -1.15058 -0.00692 0.00000 -0.03583 -0.03575 -1.18632 D28 2.34053 0.00023 0.00000 -0.15138 -0.15149 2.18904 D29 1.33131 0.00487 0.00000 -0.07361 -0.07364 1.25767 D30 0.11472 -0.00084 0.00000 -0.06876 -0.06831 0.04641 D31 -2.67736 0.00631 0.00000 -0.18431 -0.18405 -2.86142 D32 -2.13081 -0.00122 0.00000 0.01675 0.01711 -2.11370 D33 2.93578 -0.00693 0.00000 0.02159 0.02244 2.95822 D34 0.14371 0.00022 0.00000 -0.09396 -0.09330 0.05040 D35 1.91529 -0.00126 0.00000 0.03885 0.03886 1.95415 D36 -2.36742 -0.00016 0.00000 0.08677 0.08581 -2.28161 D37 -0.43794 -0.00035 0.00000 0.12620 0.12406 -0.31388 D38 -0.94647 -0.00103 0.00000 -0.03947 -0.03944 -0.98591 D39 2.08698 -0.00425 0.00000 -0.03891 -0.03903 2.04795 D40 0.75928 0.00231 0.00000 0.06972 0.07048 0.82977 D41 2.84324 0.00155 0.00000 0.08674 0.08735 2.93059 D42 -1.38840 -0.00022 0.00000 0.11384 0.11509 -1.27331 D43 -1.39298 0.00339 0.00000 0.06124 0.06125 -1.33173 D44 0.69098 0.00263 0.00000 0.07826 0.07812 0.76910 D45 2.74253 0.00086 0.00000 0.10536 0.10585 2.84838 D46 2.94311 0.00214 0.00000 0.07230 0.07236 3.01546 D47 -1.25612 0.00138 0.00000 0.08931 0.08923 -1.16690 D48 0.79542 -0.00039 0.00000 0.11641 0.11696 0.91238 D49 1.21837 0.00039 0.00000 0.01468 0.01451 1.23288 D50 -0.96258 0.00045 0.00000 0.00453 0.00433 -0.95825 D51 1.25853 -0.00386 0.00000 0.03201 0.03286 1.29139 D52 -0.83447 -0.00375 0.00000 0.02524 0.02624 -0.80823 D53 -2.92049 -0.00078 0.00000 0.01560 0.01570 -2.90479 D54 0.07573 -0.00117 0.00000 -0.06471 -0.06470 0.01103 D55 1.85293 0.00094 0.00000 -0.09653 -0.09706 1.75587 D56 -1.60919 -0.00515 0.00000 -0.00618 -0.00631 -1.61550 Item Value Threshold Converged? Maximum Force 0.023272 0.000450 NO RMS Force 0.005552 0.000300 NO Maximum Displacement 0.182794 0.001800 NO RMS Displacement 0.040263 0.001200 NO Predicted change in Energy= 4.503979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033637 0.044898 0.053905 2 6 0 -0.005370 -0.084393 1.411748 3 6 0 1.122933 -0.093528 2.258778 4 6 0 2.414380 0.026389 1.834426 5 6 0 2.208617 1.878703 0.895152 6 6 0 1.124302 1.934906 0.050455 7 1 0 -0.972498 -0.086538 1.897151 8 1 0 0.930850 -0.111240 3.323382 9 1 0 0.914971 -0.116276 -0.540683 10 1 0 -0.889508 0.104306 -0.503316 11 1 0 3.214720 0.049629 2.559000 12 1 0 2.722665 -0.132153 0.818343 13 1 0 3.181565 1.716157 0.477943 14 1 0 2.124406 2.197211 1.907642 15 1 0 1.262304 1.773505 -1.000097 16 1 0 0.193925 2.341885 0.385302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364542 0.000000 3 C 2.463167 1.410890 0.000000 4 C 2.972968 2.458886 1.364658 0.000000 5 C 2.966661 3.003724 2.632087 2.087018 0.000000 6 C 2.182130 2.684556 2.998539 2.913639 1.375649 7 H 2.104077 1.082108 2.126418 3.389341 3.871133 8 H 3.393943 2.128749 1.081939 2.106369 3.389523 9 H 1.075296 2.158710 2.807266 2.812423 2.777603 10 H 1.079917 2.117729 3.423188 4.048059 3.834393 11 H 4.049050 3.420983 2.118065 1.079856 2.669484 12 H 2.801176 2.792237 2.153018 1.073592 2.076942 13 H 3.589201 3.777635 3.268684 2.298681 1.071033 14 H 3.527054 3.160313 2.524625 2.191327 1.064742 15 H 2.368254 3.297845 3.758391 3.523381 2.120977 16 H 2.326299 2.641994 3.210016 3.520213 2.129194 6 7 8 9 10 6 C 0.000000 7 H 3.448636 0.000000 8 H 3.864736 2.378546 0.000000 9 H 2.144903 3.083254 3.864100 0.000000 10 H 2.777262 2.409470 4.243086 1.818295 0.000000 11 H 3.770532 4.241389 2.413756 3.863211 5.121079 12 H 2.723445 3.849694 3.079977 2.261628 3.853633 13 H 2.112565 4.745535 4.062218 3.087532 4.487155 14 H 2.125596 3.847914 2.959365 3.579001 4.390518 15 H 1.071800 4.104650 4.728065 1.975594 2.768269 16 H 1.069278 3.089250 3.897844 2.723950 2.640118 11 12 13 14 15 11 H 0.000000 12 H 1.817979 0.000000 13 H 2.666310 1.934608 0.000000 14 H 2.495027 2.640156 1.842020 0.000000 15 H 4.410311 3.011795 2.423108 3.062302 0.000000 16 H 4.370880 3.564115 3.053868 2.462764 1.839517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462664 0.535342 0.490500 2 6 0 1.284328 -0.592558 -0.256502 3 6 0 0.121623 -1.391760 -0.254535 4 6 0 -0.989665 -1.145300 0.498185 5 6 0 -1.399521 0.756260 -0.257943 6 6 0 -0.296000 1.577497 -0.272851 7 1 0 2.046794 -0.852694 -0.978952 8 1 0 0.089828 -2.204598 -0.967890 9 1 0 0.866217 0.789258 1.348426 10 1 0 2.365455 1.116174 0.372922 11 1 0 -1.851219 -1.789690 0.405574 12 1 0 -0.996460 -0.493469 1.351221 13 1 0 -2.111477 0.860713 0.535354 14 1 0 -1.657694 0.179194 -1.114691 15 1 0 -0.143912 2.274950 0.526640 16 1 0 0.291900 1.683276 -1.159720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2605918 4.0363857 2.4335666 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.3626546881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.573877889 A.U. after 15 cycles Convg = 0.8222D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007751136 -0.007077008 0.008091348 2 6 -0.000159997 -0.015935745 0.005936244 3 6 -0.007159030 -0.021816204 0.002507980 4 6 -0.010715248 -0.016642670 -0.004865165 5 6 -0.011029821 0.021404623 -0.013943709 6 6 0.011503924 0.014500983 0.007554142 7 1 0.004124215 0.001741890 -0.003240725 8 1 0.001863835 0.002106384 -0.004861696 9 1 -0.007990478 -0.018482924 0.006203144 10 1 0.004380068 0.004451835 0.001440726 11 1 -0.002400479 0.005216476 -0.003890504 12 1 -0.003112306 -0.023325502 0.009235675 13 1 0.002739597 0.012787257 0.001839297 14 1 0.005930786 0.019396091 -0.005177648 15 1 -0.000008902 0.012777245 -0.001306100 16 1 0.004282703 0.008897269 -0.005523010 ------------------------------------------------------------------- Cartesian Forces: Max 0.023325502 RMS 0.009924275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021442982 RMS 0.006005577 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03085 0.01593 0.01773 0.01819 0.02124 Eigenvalues --- 0.03025 0.03892 0.04025 0.04254 0.04525 Eigenvalues --- 0.05199 0.05420 0.05754 0.06377 0.06708 Eigenvalues --- 0.07609 0.07810 0.08055 0.09239 0.09565 Eigenvalues --- 0.10068 0.10429 0.11190 0.15423 0.15948 Eigenvalues --- 0.15997 0.16659 0.18521 0.31161 0.32231 Eigenvalues --- 0.34095 0.34835 0.36015 0.36015 0.36247 Eigenvalues --- 0.36247 0.37226 0.37230 0.37230 0.37271 Eigenvalues --- 0.38941 0.429001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D31 D28 D25 1 0.35609 0.32218 -0.27351 -0.22968 -0.21971 D1 D13 D2 D17 D48 1 -0.20471 0.19610 -0.19145 0.17788 0.14890 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04611 -0.07300 0.00746 -0.03085 2 R2 -0.02072 0.00303 0.00167 0.01593 3 R3 -0.00983 -0.00059 0.00004 0.01773 4 R4 -0.09638 0.07948 -0.00224 0.01819 5 R5 -0.01250 -0.00005 0.00015 0.02124 6 R6 0.04804 -0.07381 -0.00647 0.03025 7 R7 -0.01277 0.00009 -0.00392 0.03892 8 R8 -0.08595 0.32218 -0.00626 0.04025 9 R9 -0.00993 -0.00077 -0.01222 0.04254 10 R10 -0.01963 -0.00354 -0.02397 0.04525 11 R11 0.16377 0.09271 0.01551 0.05199 12 R12 0.03565 -0.09456 0.00264 0.05420 13 R13 0.19802 0.04983 -0.00397 0.05754 14 R14 0.00162 -0.00204 0.01990 0.06377 15 R15 -0.00858 -0.00056 0.00262 0.06708 16 R16 0.11894 0.10157 0.00282 0.07609 17 R17 0.00283 -0.00285 0.01031 0.07810 18 R18 -0.00113 -0.00441 -0.00255 0.08055 19 R19 -0.11908 0.35609 -0.00421 0.09239 20 A1 0.00010 0.00471 0.00296 0.09565 21 A2 -0.02485 0.01842 0.00566 0.10068 22 A3 -0.01736 0.00699 0.01251 0.10429 23 A4 -0.03586 0.01258 0.00455 0.11190 24 A5 0.00425 0.00101 -0.01663 0.15423 25 A6 0.02393 -0.01237 0.00547 0.15948 26 A7 -0.03925 0.01073 0.01161 0.15997 27 A8 0.02646 -0.01219 0.03113 0.16659 28 A9 0.00627 0.00296 -0.01021 0.18521 29 A10 0.10349 -0.02450 0.00021 0.31161 30 A11 -0.02713 0.02391 -0.00208 0.32231 31 A12 -0.00448 -0.00215 -0.00779 0.34095 32 A13 0.09816 -0.00301 -0.00640 0.34835 33 A14 -0.04882 0.00465 -0.00558 0.36015 34 A15 -0.01921 0.01157 -0.00465 0.36015 35 A16 -0.03556 0.01420 -0.00031 0.36247 36 A17 0.13108 -0.13966 -0.00601 0.36247 37 A18 -0.03175 0.00614 -0.00124 0.37226 38 A19 0.07908 -0.06092 0.00062 0.37230 39 A20 -0.05857 0.04636 -0.00192 0.37230 40 A21 -0.01857 0.03591 -0.00022 0.37271 41 A22 -0.00056 0.00620 -0.01500 0.38941 42 A23 0.11540 -0.06012 -0.01735 0.42900 43 A24 0.11900 -0.12944 0.000001000.00000 44 A25 -0.02252 -0.00715 0.000001000.00000 45 A26 0.00610 -0.04760 0.000001000.00000 46 A27 -0.02049 0.04961 0.000001000.00000 47 A28 0.01591 -0.02253 0.000001000.00000 48 A29 0.06969 0.00373 0.000001000.00000 49 A30 0.09177 -0.08721 0.000001000.00000 50 A31 -0.03912 0.01146 0.000001000.00000 51 A32 -0.11153 0.13649 0.000001000.00000 52 A33 0.12424 -0.04205 0.000001000.00000 53 A34 0.11481 -0.10647 0.000001000.00000 54 A35 -0.06458 0.01818 0.000001000.00000 55 A36 0.14119 -0.11636 0.000001000.00000 56 A37 0.12786 -0.10022 0.000001000.00000 57 A38 -0.01174 -0.03569 0.000001000.00000 58 A39 0.08220 -0.05185 0.000001000.00000 59 A40 0.10976 -0.07719 0.000001000.00000 60 D1 0.28280 -0.20471 0.000001000.00000 61 D2 0.19622 -0.19145 0.000001000.00000 62 D3 0.06230 -0.04769 0.000001000.00000 63 D4 -0.02428 -0.03443 0.000001000.00000 64 D5 -0.23603 0.12875 0.000001000.00000 65 D6 -0.02352 -0.02326 0.000001000.00000 66 D7 0.00419 -0.02068 0.000001000.00000 67 D8 -0.07567 -0.00199 0.000001000.00000 68 D9 0.09045 -0.03444 0.000001000.00000 69 D10 0.01059 -0.01575 0.000001000.00000 70 D11 -0.04362 0.04046 0.000001000.00000 71 D12 -0.04202 0.03954 0.000001000.00000 72 D13 -0.28086 0.19610 0.000001000.00000 73 D14 -0.05761 0.02559 0.000001000.00000 74 D15 0.03653 0.02223 0.000001000.00000 75 D16 0.03814 0.02131 0.000001000.00000 76 D17 -0.20071 0.17788 0.000001000.00000 77 D18 0.02255 0.00737 0.000001000.00000 78 D19 -0.04537 0.05841 0.000001000.00000 79 D20 -0.05539 0.04581 0.000001000.00000 80 D21 -0.05102 0.04255 0.000001000.00000 81 D22 -0.06105 0.02995 0.000001000.00000 82 D23 0.07091 -0.04793 0.000001000.00000 83 D24 -0.01222 -0.02771 0.000001000.00000 84 D25 0.20889 -0.21971 0.000001000.00000 85 D26 0.03904 -0.05790 0.000001000.00000 86 D27 -0.04409 -0.03768 0.000001000.00000 87 D28 0.17703 -0.22968 0.000001000.00000 88 D29 0.14045 -0.10173 0.000001000.00000 89 D30 0.05732 -0.08151 0.000001000.00000 90 D31 0.27843 -0.27351 0.000001000.00000 91 D32 -0.06895 0.07060 0.000001000.00000 92 D33 -0.15208 0.09082 0.000001000.00000 93 D34 0.06903 -0.10118 0.000001000.00000 94 D35 -0.03492 0.02833 0.000001000.00000 95 D36 -0.05881 0.10083 0.000001000.00000 96 D37 -0.11424 0.14167 0.000001000.00000 97 D38 0.06020 -0.04714 0.000001000.00000 98 D39 -0.02639 -0.03388 0.000001000.00000 99 D40 -0.07840 0.08682 0.000001000.00000 100 D41 -0.06894 0.11408 0.000001000.00000 101 D42 -0.13622 0.14417 0.000001000.00000 102 D43 -0.03403 0.06160 0.000001000.00000 103 D44 -0.02458 0.08885 0.000001000.00000 104 D45 -0.09186 0.11895 0.000001000.00000 105 D46 -0.06266 0.09155 0.000001000.00000 106 D47 -0.05320 0.11881 0.000001000.00000 107 D48 -0.12049 0.14890 0.000001000.00000 108 D49 0.00307 0.02558 0.000001000.00000 109 D50 -0.00258 0.00972 0.000001000.00000 110 D51 -0.07986 0.06569 0.000001000.00000 111 D52 -0.08989 0.05309 0.000001000.00000 112 D53 -0.03142 0.03286 0.000001000.00000 113 D54 0.07288 -0.09134 0.000001000.00000 114 D55 0.14242 -0.14514 0.000001000.00000 115 D56 -0.06698 0.02720 0.000001000.00000 RFO step: Lambda0=1.710228883D-03 Lambda=-3.09300227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.04000814 RMS(Int)= 0.00109645 Iteration 2 RMS(Cart)= 0.00086629 RMS(Int)= 0.00068578 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00068578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57861 -0.00445 0.00000 0.00559 0.00566 2.58427 R2 2.03201 -0.00698 0.00000 -0.01479 -0.01500 2.01701 R3 2.04075 -0.00424 0.00000 -0.00745 -0.00745 2.03330 R4 2.66619 -0.01636 0.00000 -0.03544 -0.03509 2.63110 R5 2.04489 -0.00514 0.00000 -0.00923 -0.00923 2.03566 R6 2.57883 -0.00436 0.00000 0.00786 0.00818 2.58701 R7 2.04457 -0.00515 0.00000 -0.00926 -0.00926 2.03530 R8 3.94389 0.01734 0.00000 0.04827 0.04842 3.99232 R9 2.04063 -0.00428 0.00000 -0.00747 -0.00747 2.03316 R10 2.02880 -0.00664 0.00000 -0.01394 -0.01405 2.01475 R11 4.14101 0.01884 0.00000 0.12822 0.12808 4.26909 R12 2.59960 -0.01428 0.00000 -0.01141 -0.01175 2.58785 R13 3.92485 0.01496 0.00000 0.13361 0.13378 4.05863 R14 2.02396 -0.00017 0.00000 0.00009 0.00009 2.02405 R15 2.01207 -0.00461 0.00000 -0.00690 -0.00713 2.00494 R16 4.05328 0.01359 0.00000 0.10354 0.10358 4.15686 R17 2.02541 -0.00065 0.00000 -0.00065 -0.00065 2.02476 R18 2.02064 -0.00207 0.00000 -0.00285 -0.00285 2.01779 R19 4.12363 0.02144 0.00000 0.04198 0.04177 4.16540 A1 2.16454 0.00259 0.00000 -0.00456 -0.00801 2.15653 A2 2.08774 -0.00390 0.00000 -0.00845 -0.00820 2.07954 A3 2.00817 0.00020 0.00000 -0.00280 -0.00251 2.00567 A4 2.18359 -0.00464 0.00000 -0.02161 -0.02244 2.16115 A5 2.06247 0.00102 0.00000 0.00318 0.00321 2.06569 A6 2.03244 0.00334 0.00000 0.01457 0.01459 2.04703 A7 2.17676 -0.00695 0.00000 -0.02430 -0.02483 2.15193 A8 2.03629 0.00433 0.00000 0.01600 0.01598 2.05227 A9 2.06624 0.00237 0.00000 0.00513 0.00502 2.07127 A10 1.69576 0.01389 0.00000 0.05960 0.06049 1.75625 A11 2.08821 -0.00291 0.00000 -0.00819 -0.00841 2.07980 A12 2.15684 0.00149 0.00000 -0.00721 -0.01091 2.14593 A13 1.52221 0.01448 0.00000 0.06326 0.06370 1.58591 A14 1.93473 -0.00824 0.00000 -0.03209 -0.03243 1.90230 A15 2.01020 -0.00038 0.00000 -0.00528 -0.00533 2.00487 A16 1.62516 -0.00571 0.00000 -0.02031 -0.02045 1.60471 A17 1.78842 -0.00262 0.00000 0.03513 0.03537 1.82379 A18 1.97178 -0.00543 0.00000 -0.02007 -0.02030 1.95148 A19 1.52183 0.00423 0.00000 0.02995 0.03039 1.55222 A20 1.78435 -0.00437 0.00000 -0.02566 -0.02500 1.75935 A21 2.07493 -0.00030 0.00000 0.00064 0.00069 2.07561 A22 2.10521 0.00199 0.00000 0.00270 0.00222 2.10744 A23 1.17431 0.00770 0.00000 0.05444 0.05414 1.22845 A24 1.92236 -0.00111 0.00000 0.03247 0.03250 1.95486 A25 2.08021 -0.00218 0.00000 -0.01747 -0.01913 2.06109 A26 1.77939 -0.00594 0.00000 -0.01794 -0.01755 1.76184 A27 2.08773 -0.00115 0.00000 -0.00557 -0.00537 2.08237 A28 2.10493 0.00165 0.00000 0.00826 0.00771 2.11264 A29 1.15755 0.00691 0.00000 0.04637 0.04613 1.20368 A30 1.94483 0.00318 0.00000 0.03300 0.03305 1.97788 A31 2.06723 -0.00149 0.00000 -0.01796 -0.01997 2.04726 A32 1.35334 0.00589 0.00000 -0.02288 -0.02324 1.33010 A33 1.66888 0.01211 0.00000 0.06383 0.06484 1.73372 A34 1.28626 -0.00187 0.00000 0.03524 0.03563 1.32189 A35 1.95929 -0.00553 0.00000 -0.03694 -0.03744 1.92185 A36 1.30096 0.00080 0.00000 0.04847 0.04890 1.34987 A37 1.41550 0.00274 0.00000 0.04659 0.04681 1.46232 A38 1.93650 -0.00690 0.00000 -0.01936 -0.01938 1.91712 A39 1.50623 0.00369 0.00000 0.03431 0.03444 1.54067 A40 1.46487 0.00719 0.00000 0.04713 0.04723 1.51210 D1 0.30745 0.00636 0.00000 0.10496 0.10428 0.41173 D2 -2.94188 0.00336 0.00000 0.06168 0.06159 -2.88029 D3 -3.07313 0.00061 0.00000 0.02274 0.02208 -3.05105 D4 -0.03928 -0.00239 0.00000 -0.02054 -0.02061 -0.05988 D5 -1.49641 -0.01299 0.00000 -0.10626 -0.10661 -1.60302 D6 1.87436 -0.00694 0.00000 -0.02671 -0.02688 1.84747 D7 0.00012 -0.00064 0.00000 -0.00228 -0.00199 -0.00187 D8 3.04515 -0.00361 0.00000 -0.04113 -0.04067 3.00448 D9 -3.03540 0.00243 0.00000 0.04092 0.04088 -2.99452 D10 0.00963 -0.00054 0.00000 0.00207 0.00220 0.01183 D11 1.02152 0.00070 0.00000 -0.01253 -0.01231 1.00921 D12 3.09785 -0.00084 0.00000 -0.01312 -0.01274 3.08512 D13 -0.30785 -0.00928 0.00000 -0.10988 -0.10913 -0.41699 D14 1.49213 -0.00257 0.00000 -0.02591 -0.02510 1.46703 D15 -2.02199 0.00363 0.00000 0.02642 0.02624 -1.99575 D16 0.05435 0.00209 0.00000 0.02583 0.02581 0.08016 D17 2.93182 -0.00635 0.00000 -0.07093 -0.07058 2.86124 D18 -1.55138 0.00036 0.00000 0.01304 0.01345 -1.53792 D19 -0.85413 -0.00097 0.00000 -0.00926 -0.00974 -0.86387 D20 -2.95375 -0.00155 0.00000 -0.01998 -0.02029 -2.97403 D21 -3.04526 -0.00185 0.00000 -0.01938 -0.01914 -3.06440 D22 1.13831 -0.00243 0.00000 -0.03010 -0.02968 1.10862 D23 -0.48717 0.00306 0.00000 0.02747 0.02705 -0.46012 D24 -1.69843 -0.00175 0.00000 -0.01633 -0.01659 -1.71502 D25 1.67693 0.00329 0.00000 0.06152 0.06122 1.73815 D26 0.02494 -0.00180 0.00000 0.00357 0.00358 0.02852 D27 -1.18632 -0.00661 0.00000 -0.04024 -0.04006 -1.22638 D28 2.18904 -0.00157 0.00000 0.03761 0.03775 2.22679 D29 1.25767 0.00477 0.00000 0.05275 0.05261 1.31029 D30 0.04641 -0.00004 0.00000 0.00894 0.00898 0.05539 D31 -2.86142 0.00500 0.00000 0.08679 0.08678 -2.77463 D32 -2.11370 0.00207 0.00000 -0.01958 -0.01978 -2.13348 D33 2.95822 -0.00273 0.00000 -0.06339 -0.06341 2.89481 D34 0.05040 0.00230 0.00000 0.01446 0.01439 0.06479 D35 1.95415 -0.00155 0.00000 -0.00143 -0.00194 1.95221 D36 -2.28161 -0.00044 0.00000 -0.00007 -0.00075 -2.28236 D37 -0.31388 -0.00142 0.00000 -0.01921 -0.01941 -0.33330 D38 -0.98591 0.00069 0.00000 0.01891 0.01856 -0.96735 D39 2.04795 -0.00231 0.00000 -0.02437 -0.02413 2.02382 D40 0.82977 0.00249 0.00000 -0.01330 -0.01319 0.81657 D41 2.93059 0.00172 0.00000 -0.00829 -0.00826 2.92233 D42 -1.27331 -0.00133 0.00000 -0.03821 -0.03716 -1.31047 D43 -1.33173 0.00311 0.00000 0.01246 0.01150 -1.32023 D44 0.76910 0.00233 0.00000 0.01747 0.01643 0.78553 D45 2.84838 -0.00071 0.00000 -0.01244 -0.01247 2.83591 D46 3.01546 0.00263 0.00000 -0.00177 -0.00213 3.01333 D47 -1.16690 0.00185 0.00000 0.00324 0.00280 -1.16410 D48 0.91238 -0.00119 0.00000 -0.02668 -0.02610 0.88628 D49 1.23288 0.00197 0.00000 0.01104 0.00964 1.24251 D50 -0.95825 0.00108 0.00000 0.00092 0.00024 -0.95802 D51 1.29139 -0.00289 0.00000 -0.03296 -0.03164 1.25975 D52 -0.80823 -0.00347 0.00000 -0.04368 -0.04219 -0.85042 D53 -2.90479 0.00004 0.00000 -0.01266 -0.01227 -2.91705 D54 0.01103 -0.00203 0.00000 0.01151 0.01139 0.02242 D55 1.75587 -0.00032 0.00000 0.03678 0.03695 1.79282 D56 -1.61550 -0.00301 0.00000 -0.03555 -0.03544 -1.65094 Item Value Threshold Converged? Maximum Force 0.021443 0.000450 NO RMS Force 0.006006 0.000300 NO Maximum Displacement 0.143791 0.001800 NO RMS Displacement 0.040268 0.001200 NO Predicted change in Energy=-1.552928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050950 0.044868 0.086573 2 6 0 -0.013755 -0.136153 1.440531 3 6 0 1.100504 -0.145614 2.275332 4 6 0 2.380910 0.024282 1.821663 5 6 0 2.214058 1.908531 0.880905 6 6 0 1.139463 1.960851 0.033642 7 1 0 -0.983016 -0.138994 1.910575 8 1 0 0.927289 -0.166472 3.338144 9 1 0 0.921059 -0.163048 -0.495607 10 1 0 -0.862908 0.122829 -0.476019 11 1 0 3.188605 0.057672 2.531649 12 1 0 2.673892 -0.188486 0.818873 13 1 0 3.192414 1.767002 0.468588 14 1 0 2.138587 2.269704 1.875647 15 1 0 1.291206 1.808510 -1.016016 16 1 0 0.222641 2.417976 0.334650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367537 0.000000 3 C 2.434854 1.392320 0.000000 4 C 2.905111 2.430107 1.368984 0.000000 5 C 2.963653 3.075234 2.721018 2.112643 0.000000 6 C 2.204235 2.776089 3.076342 2.913504 1.369433 7 H 2.104726 1.077226 2.115218 3.369059 3.933683 8 H 3.374218 2.118353 1.077037 2.109292 3.464020 9 H 1.067357 2.150170 2.776798 2.745177 2.803226 10 H 1.075976 2.112178 3.390720 3.976356 3.807584 11 H 3.977868 3.388690 2.113572 1.075903 2.664653 12 H 2.733229 2.759102 2.144449 1.066160 2.147737 13 H 3.602843 3.853075 3.361326 2.350835 1.071081 14 H 3.536794 3.257307 2.659159 2.259105 1.060968 15 H 2.421647 3.394004 3.832485 3.524677 2.111865 16 H 2.392208 2.793282 3.332998 3.549521 2.126892 6 7 8 9 10 6 C 0.000000 7 H 3.526633 0.000000 8 H 3.935766 2.384948 0.000000 9 H 2.199716 3.068516 3.833758 0.000000 10 H 2.765424 2.403915 4.223309 1.806833 0.000000 11 H 3.749815 4.222183 2.411270 3.788768 5.046293 12 H 2.755123 3.816705 3.065589 2.191102 3.779235 13 H 2.107454 4.811066 4.135633 3.132702 4.476742 14 H 2.118164 3.943026 3.088866 3.608810 4.375886 15 H 1.071456 4.186860 4.794967 2.072409 2.788068 16 H 1.067770 3.236547 4.024534 2.799785 2.665201 11 12 13 14 15 11 H 0.000000 12 H 1.805305 0.000000 13 H 2.679188 2.053168 0.000000 14 H 2.534949 2.728740 1.828408 0.000000 15 H 4.387652 3.044114 2.412543 3.048356 0.000000 16 H 4.381185 3.610643 3.043231 2.463231 1.826905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619730 -1.395492 0.475356 2 6 0 -1.358186 -0.507645 -0.257151 3 6 0 -1.141823 0.867760 -0.255138 4 6 0 -0.163480 1.473547 0.486472 5 6 0 1.552222 0.485607 -0.250820 6 6 0 1.393544 -0.874593 -0.255428 7 1 0 -2.058266 -0.896378 -0.977700 8 1 0 -1.694201 1.460582 -0.964679 9 1 0 -0.080828 -1.128578 1.357169 10 1 0 -0.796198 -2.449900 0.353675 11 1 0 -0.020766 2.536262 0.397948 12 1 0 0.251126 1.037213 1.366479 13 1 0 2.124985 0.937674 0.533268 14 1 0 1.363941 1.056637 -1.124964 15 1 0 1.800093 -1.452836 0.549786 16 1 0 1.134836 -1.395780 -1.150731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3876515 3.8411208 2.3912124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 229.5322211946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.589962959 A.U. after 14 cycles Convg = 0.8181D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002448473 -0.003431089 0.007355123 2 6 -0.005069059 -0.007161583 -0.003449596 3 6 0.005030634 -0.012233810 0.003148608 4 6 -0.008778500 -0.011825350 0.000263276 5 6 -0.003630345 0.010067472 -0.005453723 6 6 0.001469885 0.007044834 0.001580492 7 1 0.001079896 0.001301765 -0.001648617 8 1 0.001197056 0.001837542 -0.001586190 9 1 -0.001768607 -0.013959267 0.002443976 10 1 0.002012918 0.003823238 -0.000548956 11 1 0.000145055 0.004737695 -0.001976767 12 1 -0.001343999 -0.016901707 0.002012589 13 1 0.002597455 0.007313617 0.001852025 14 1 0.003726111 0.015738019 0.000175402 15 1 -0.000437255 0.008288377 -0.001871805 16 1 0.001320283 0.005360246 -0.002295837 ------------------------------------------------------------------- Cartesian Forces: Max 0.016901707 RMS 0.006035158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012023454 RMS 0.003126020 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03082 0.01583 0.01778 0.01846 0.02101 Eigenvalues --- 0.03136 0.03367 0.04014 0.04130 0.04519 Eigenvalues --- 0.05141 0.05450 0.05762 0.06136 0.06820 Eigenvalues --- 0.07635 0.07798 0.08099 0.09183 0.09486 Eigenvalues --- 0.10098 0.10391 0.10916 0.15377 0.15839 Eigenvalues --- 0.16016 0.16555 0.18589 0.31194 0.32408 Eigenvalues --- 0.34329 0.35096 0.36015 0.36018 0.36247 Eigenvalues --- 0.36257 0.37197 0.37229 0.37230 0.37241 Eigenvalues --- 0.38965 0.433151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D31 D28 D25 1 0.36280 0.33007 -0.26785 -0.22441 -0.21435 D1 D2 D13 D17 D37 1 -0.20250 -0.18826 0.18764 0.17464 0.15172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04035 -0.07629 0.00452 -0.03082 2 R2 -0.02574 0.00429 0.00178 0.01583 3 R3 -0.01165 0.00000 -0.00057 0.01778 4 R4 -0.08910 0.08744 0.00071 0.01846 5 R5 -0.01466 0.00015 0.00259 0.02101 6 R6 0.04541 -0.07887 -0.00169 0.03136 7 R7 -0.01487 0.00012 0.02453 0.03367 8 R8 -0.04530 0.33007 0.00443 0.04014 9 R9 -0.01173 0.00001 -0.00454 0.04130 10 R10 -0.02187 -0.00127 0.00482 0.04519 11 R11 0.19064 0.10991 -0.00231 0.05141 12 R12 0.02048 -0.08918 -0.00021 0.05450 13 R13 0.22257 0.06685 -0.00062 0.05762 14 R14 0.00120 -0.00077 0.00691 0.06136 15 R15 -0.01052 0.00328 0.00294 0.06820 16 R16 0.14618 0.11434 0.00070 0.07635 17 R17 0.00161 -0.00147 0.00358 0.07798 18 R18 -0.00247 -0.00233 -0.00203 0.08099 19 R19 -0.07568 0.36280 -0.00111 0.09183 20 A1 -0.02080 0.00912 -0.00132 0.09486 21 A2 -0.02332 0.02215 0.00573 0.10098 22 A3 -0.01277 0.01110 0.00211 0.10391 23 A4 -0.04197 0.01333 0.00175 0.10916 24 A5 0.00510 -0.00113 0.00577 0.15377 25 A6 0.02617 -0.01031 0.00587 0.15839 26 A7 -0.04323 0.01000 0.00626 0.16016 27 A8 0.02790 -0.00960 0.01166 0.16555 28 A9 0.00624 0.00116 -0.00356 0.18589 29 A10 0.11432 -0.02385 -0.00014 0.31194 30 A11 -0.02748 0.03029 0.00084 0.32408 31 A12 -0.02476 -0.00060 -0.00082 0.34329 32 A13 0.11013 -0.00049 0.00169 0.35096 33 A14 -0.05556 -0.00324 -0.00053 0.36015 34 A15 -0.01790 0.01692 -0.00236 0.36018 35 A16 -0.03772 0.00418 -0.00015 0.36247 36 A17 0.12246 -0.13457 -0.00178 0.36257 37 A18 -0.03730 0.00805 0.00039 0.37197 38 A19 0.08111 -0.06249 0.00004 0.37229 39 A20 -0.05642 0.03962 0.00036 0.37230 40 A21 -0.01465 0.03800 0.00033 0.37241 41 A22 -0.00275 0.01271 -0.00562 0.38965 42 A23 0.11946 -0.05717 -0.00090 0.43315 43 A24 0.10987 -0.12367 0.000001000.00000 44 A25 -0.03478 -0.00650 0.000001000.00000 45 A26 0.00121 -0.05196 0.000001000.00000 46 A27 -0.02464 0.04952 0.000001000.00000 47 A28 0.01972 -0.01535 0.000001000.00000 48 A29 0.07194 0.00744 0.000001000.00000 49 A30 0.09092 -0.08303 0.000001000.00000 50 A31 -0.05187 0.01531 0.000001000.00000 51 A32 -0.10147 0.13343 0.000001000.00000 52 A33 0.13331 -0.04304 0.000001000.00000 53 A34 0.11186 -0.10560 0.000001000.00000 54 A35 -0.07082 0.01019 0.000001000.00000 55 A36 0.13878 -0.11458 0.000001000.00000 56 A37 0.12585 -0.09828 0.000001000.00000 57 A38 -0.01702 -0.03393 0.000001000.00000 58 A39 0.07967 -0.05004 0.000001000.00000 59 A40 0.11631 -0.07697 0.000001000.00000 60 D1 0.27658 -0.20250 0.000001000.00000 61 D2 0.19320 -0.18826 0.000001000.00000 62 D3 0.05986 -0.04069 0.000001000.00000 63 D4 -0.02352 -0.02645 0.000001000.00000 64 D5 -0.24114 0.12397 0.000001000.00000 65 D6 -0.03102 -0.03353 0.000001000.00000 66 D7 0.00446 -0.01593 0.000001000.00000 67 D8 -0.07383 -0.00229 0.000001000.00000 68 D9 0.08861 -0.03074 0.000001000.00000 69 D10 0.01033 -0.01710 0.000001000.00000 70 D11 -0.04115 0.03563 0.000001000.00000 71 D12 -0.04070 0.02971 0.000001000.00000 72 D13 -0.27647 0.18764 0.000001000.00000 73 D14 -0.05794 0.02394 0.000001000.00000 74 D15 0.03642 0.02262 0.000001000.00000 75 D16 0.03686 0.01671 0.000001000.00000 76 D17 -0.19891 0.17464 0.000001000.00000 77 D18 0.01962 0.01094 0.000001000.00000 78 D19 -0.04199 0.05734 0.000001000.00000 79 D20 -0.05469 0.04228 0.000001000.00000 80 D21 -0.04752 0.03710 0.000001000.00000 81 D22 -0.06023 0.02204 0.000001000.00000 82 D23 0.07094 -0.04609 0.000001000.00000 83 D24 -0.01172 -0.02821 0.000001000.00000 84 D25 0.20794 -0.21435 0.000001000.00000 85 D26 0.03439 -0.05615 0.000001000.00000 86 D27 -0.04827 -0.03827 0.000001000.00000 87 D28 0.17139 -0.22441 0.000001000.00000 88 D29 0.14110 -0.09959 0.000001000.00000 89 D30 0.05844 -0.08170 0.000001000.00000 90 D31 0.27810 -0.26785 0.000001000.00000 91 D32 -0.06157 0.06597 0.000001000.00000 92 D33 -0.14423 0.08386 0.000001000.00000 93 D34 0.07543 -0.10229 0.000001000.00000 94 D35 -0.03405 0.04170 0.000001000.00000 95 D36 -0.05952 0.11220 0.000001000.00000 96 D37 -0.11705 0.15172 0.000001000.00000 97 D38 0.05725 -0.04835 0.000001000.00000 98 D39 -0.02613 -0.03411 0.000001000.00000 99 D40 -0.07243 0.08829 0.000001000.00000 100 D41 -0.07004 0.11551 0.000001000.00000 101 D42 -0.13614 0.13995 0.000001000.00000 102 D43 -0.02845 0.07392 0.000001000.00000 103 D44 -0.02606 0.10114 0.000001000.00000 104 D45 -0.09217 0.12557 0.000001000.00000 105 D46 -0.05658 0.09425 0.000001000.00000 106 D47 -0.05419 0.12147 0.000001000.00000 107 D48 -0.12029 0.14591 0.000001000.00000 108 D49 0.00133 0.03261 0.000001000.00000 109 D50 -0.00420 0.01237 0.000001000.00000 110 D51 -0.07302 0.05088 0.000001000.00000 111 D52 -0.08572 0.03582 0.000001000.00000 112 D53 -0.02970 0.02615 0.000001000.00000 113 D54 0.06467 -0.08863 0.000001000.00000 114 D55 0.13482 -0.14212 0.000001000.00000 115 D56 -0.06785 0.02344 0.000001000.00000 RFO step: Lambda0=6.504281862D-04 Lambda=-1.63641491D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.03117266 RMS(Int)= 0.00083761 Iteration 2 RMS(Cart)= 0.00073373 RMS(Int)= 0.00050824 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00050824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58427 -0.00372 0.00000 -0.00147 -0.00152 2.58275 R2 2.01701 -0.00151 0.00000 -0.00226 -0.00232 2.01469 R3 2.03330 -0.00115 0.00000 -0.00125 -0.00125 2.03205 R4 2.63110 -0.00005 0.00000 0.00590 0.00605 2.63715 R5 2.03566 -0.00169 0.00000 -0.00298 -0.00298 2.03268 R6 2.58701 -0.00443 0.00000 -0.00293 -0.00272 2.58429 R7 2.03530 -0.00179 0.00000 -0.00344 -0.00344 2.03187 R8 3.99232 0.00934 0.00000 0.04763 0.04739 4.03970 R9 2.03316 -0.00105 0.00000 -0.00077 -0.00077 2.03239 R10 2.01475 -0.00076 0.00000 0.00188 0.00183 2.01658 R11 4.26909 0.01202 0.00000 0.14003 0.13995 4.40904 R12 2.58785 -0.00176 0.00000 0.01099 0.01085 2.59870 R13 4.05863 0.01069 0.00000 0.14526 0.14559 4.20422 R14 2.02405 0.00069 0.00000 0.00339 0.00339 2.02744 R15 2.00494 0.00056 0.00000 0.00801 0.00810 2.01304 R16 4.15686 0.00938 0.00000 0.11057 0.11088 4.26774 R17 2.02476 0.00059 0.00000 0.00344 0.00344 2.02820 R18 2.01779 0.00051 0.00000 0.00446 0.00446 2.02226 R19 4.16540 0.01041 0.00000 0.03084 0.03042 4.19582 A1 2.15653 0.00026 0.00000 -0.01970 -0.02184 2.13469 A2 2.07954 -0.00098 0.00000 0.00460 0.00497 2.08451 A3 2.00567 0.00003 0.00000 0.00346 0.00436 2.01002 A4 2.16115 -0.00232 0.00000 -0.01616 -0.01686 2.14429 A5 2.06569 -0.00005 0.00000 -0.00295 -0.00281 2.06288 A6 2.04703 0.00213 0.00000 0.01535 0.01552 2.06256 A7 2.15193 -0.00316 0.00000 -0.01689 -0.01747 2.13446 A8 2.05227 0.00247 0.00000 0.01448 0.01430 2.06656 A9 2.07127 0.00043 0.00000 -0.00279 -0.00292 2.06834 A10 1.75625 0.00633 0.00000 0.03516 0.03609 1.79234 A11 2.07980 -0.00046 0.00000 0.00568 0.00573 2.08552 A12 2.14593 -0.00052 0.00000 -0.02206 -0.02427 2.12166 A13 1.58591 0.00660 0.00000 0.04004 0.04060 1.62650 A14 1.90230 -0.00513 0.00000 -0.04200 -0.04230 1.86000 A15 2.00487 -0.00010 0.00000 -0.00166 -0.00110 2.00377 A16 1.60471 -0.00416 0.00000 -0.03216 -0.03227 1.57244 A17 1.82379 0.00024 0.00000 0.04253 0.04277 1.86656 A18 1.95148 -0.00258 0.00000 -0.01564 -0.01591 1.93557 A19 1.55222 0.00219 0.00000 0.02011 0.02040 1.57262 A20 1.75935 -0.00256 0.00000 -0.02463 -0.02401 1.73534 A21 2.07561 0.00003 0.00000 0.00463 0.00456 2.08018 A22 2.10744 0.00129 0.00000 0.00418 0.00374 2.11118 A23 1.22845 0.00393 0.00000 0.04488 0.04468 1.27313 A24 1.95486 0.00048 0.00000 0.03995 0.03979 1.99465 A25 2.06109 -0.00188 0.00000 -0.02704 -0.02842 2.03267 A26 1.76184 -0.00304 0.00000 -0.01661 -0.01620 1.74563 A27 2.08237 -0.00062 0.00000 -0.00280 -0.00270 2.07966 A28 2.11264 0.00092 0.00000 0.00455 0.00411 2.11675 A29 1.20368 0.00378 0.00000 0.04233 0.04219 1.24587 A30 1.97788 0.00199 0.00000 0.02885 0.02875 2.00662 A31 2.04726 -0.00115 0.00000 -0.01894 -0.02026 2.02700 A32 1.33010 0.00128 0.00000 -0.03386 -0.03419 1.29591 A33 1.73372 0.00551 0.00000 0.03725 0.03829 1.77200 A34 1.32189 0.00028 0.00000 0.04283 0.04338 1.36527 A35 1.92185 -0.00388 0.00000 -0.04893 -0.04943 1.87242 A36 1.34987 0.00142 0.00000 0.05330 0.05380 1.40367 A37 1.46232 0.00191 0.00000 0.05095 0.05116 1.51347 A38 1.91712 -0.00308 0.00000 -0.01249 -0.01257 1.90455 A39 1.54067 0.00229 0.00000 0.02886 0.02889 1.56956 A40 1.51210 0.00348 0.00000 0.03732 0.03745 1.54956 D1 0.41173 0.00365 0.00000 0.07136 0.07065 0.48238 D2 -2.88029 0.00197 0.00000 0.04258 0.04218 -2.83811 D3 -3.05105 0.00106 0.00000 0.02829 0.02794 -3.02311 D4 -0.05988 -0.00063 0.00000 -0.00049 -0.00053 -0.06041 D5 -1.60302 -0.00686 0.00000 -0.07820 -0.07772 -1.68073 D6 1.84747 -0.00420 0.00000 -0.03720 -0.03705 1.81042 D7 -0.00187 0.00015 0.00000 0.01180 0.01175 0.00988 D8 3.00448 -0.00208 0.00000 -0.03356 -0.03368 2.97080 D9 -2.99452 0.00198 0.00000 0.04172 0.04167 -2.95285 D10 0.01183 -0.00025 0.00000 -0.00364 -0.00376 0.00807 D11 1.00921 0.00027 0.00000 -0.00977 -0.00977 0.99944 D12 3.08512 -0.00174 0.00000 -0.03361 -0.03323 3.05188 D13 -0.41699 -0.00535 0.00000 -0.09346 -0.09257 -0.50956 D14 1.46703 -0.00064 0.00000 -0.01938 -0.01939 1.44764 D15 -1.99575 0.00238 0.00000 0.03482 0.03445 -1.96130 D16 0.08016 0.00037 0.00000 0.01098 0.01098 0.09114 D17 2.86124 -0.00324 0.00000 -0.04887 -0.04836 2.81288 D18 -1.53792 0.00146 0.00000 0.02521 0.02482 -1.51310 D19 -0.86387 -0.00078 0.00000 -0.01400 -0.01441 -0.87828 D20 -2.97403 -0.00125 0.00000 -0.02484 -0.02503 -2.99906 D21 -3.06440 -0.00133 0.00000 -0.02009 -0.02010 -3.08449 D22 1.10862 -0.00180 0.00000 -0.03093 -0.03071 1.07791 D23 -0.46012 0.00130 0.00000 0.02502 0.02498 -0.43514 D24 -1.71502 -0.00142 0.00000 -0.01472 -0.01475 -1.72977 D25 1.73815 0.00192 0.00000 0.05231 0.05222 1.79037 D26 0.02852 -0.00076 0.00000 0.00393 0.00397 0.03249 D27 -1.22638 -0.00348 0.00000 -0.03580 -0.03575 -1.26214 D28 2.22679 -0.00014 0.00000 0.03123 0.03121 2.25800 D29 1.31029 0.00240 0.00000 0.04259 0.04260 1.35288 D30 0.05539 -0.00032 0.00000 0.00286 0.00287 0.05826 D31 -2.77463 0.00302 0.00000 0.06989 0.06984 -2.70479 D32 -2.13348 -0.00004 0.00000 -0.03074 -0.03070 -2.16418 D33 2.89481 -0.00276 0.00000 -0.07048 -0.07043 2.82438 D34 0.06479 0.00058 0.00000 -0.00344 -0.00346 0.06133 D35 1.95221 -0.00001 0.00000 0.00976 0.00933 1.96154 D36 -2.28236 0.00041 0.00000 0.01307 0.01237 -2.26998 D37 -0.33330 -0.00018 0.00000 -0.00187 -0.00198 -0.33528 D38 -0.96735 -0.00025 0.00000 -0.00329 -0.00335 -0.97070 D39 2.02382 -0.00193 0.00000 -0.03207 -0.03182 1.99200 D40 0.81657 0.00123 0.00000 -0.00589 -0.00569 0.81088 D41 2.92233 0.00094 0.00000 0.00045 0.00061 2.92294 D42 -1.31047 -0.00063 0.00000 -0.02333 -0.02263 -1.33311 D43 -1.32023 0.00204 0.00000 0.02035 0.01967 -1.30056 D44 0.78553 0.00174 0.00000 0.02669 0.02596 0.81150 D45 2.83591 0.00017 0.00000 0.00291 0.00272 2.83864 D46 3.01333 0.00143 0.00000 -0.00216 -0.00220 3.01113 D47 -1.16410 0.00113 0.00000 0.00418 0.00410 -1.16000 D48 0.88628 -0.00044 0.00000 -0.01960 -0.01914 0.86714 D49 1.24251 0.00109 0.00000 0.00921 0.00824 1.25075 D50 -0.95802 0.00054 0.00000 0.00312 0.00255 -0.95546 D51 1.25975 -0.00214 0.00000 -0.03753 -0.03655 1.22320 D52 -0.85042 -0.00261 0.00000 -0.04837 -0.04717 -0.89759 D53 -2.91705 -0.00027 0.00000 -0.01431 -0.01390 -2.93096 D54 0.02242 -0.00082 0.00000 0.01179 0.01174 0.03416 D55 1.79282 0.00028 0.00000 0.02937 0.02936 1.82218 D56 -1.65094 -0.00216 0.00000 -0.04397 -0.04394 -1.69488 Item Value Threshold Converged? Maximum Force 0.012023 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.125231 0.001800 NO RMS Displacement 0.031433 0.001200 NO Predicted change in Energy=-8.317137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059696 0.038541 0.105370 2 6 0 -0.023728 -0.170273 1.453478 3 6 0 1.095023 -0.188865 2.287462 4 6 0 2.362263 0.012947 1.814646 5 6 0 2.215061 1.929685 0.879612 6 6 0 1.140662 1.976200 0.022524 7 1 0 -0.997542 -0.159059 1.910179 8 1 0 0.939781 -0.198878 3.351366 9 1 0 0.926669 -0.219923 -0.458711 10 1 0 -0.842529 0.151273 -0.468724 11 1 0 3.182754 0.071863 2.507476 12 1 0 2.635835 -0.254081 0.818345 13 1 0 3.201808 1.810575 0.475631 14 1 0 2.150252 2.335974 1.862209 15 1 0 1.304419 1.838358 -1.029191 16 1 0 0.231476 2.469122 0.297461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366732 0.000000 3 C 2.425931 1.395521 0.000000 4 C 2.867769 2.420117 1.367546 0.000000 5 C 2.970098 3.122711 2.779349 2.137719 0.000000 6 C 2.220332 2.830332 3.133614 2.925469 1.375172 7 H 2.100984 1.075647 2.126513 3.365561 3.968090 8 H 3.371559 2.128650 1.075218 2.104718 3.502383 9 H 1.066130 2.135927 2.751504 2.698761 2.841106 10 H 1.075314 2.113926 3.386201 3.937461 3.785448 11 H 3.940142 3.383942 2.115421 1.075495 2.652899 12 H 2.688951 2.735634 2.129944 1.067128 2.224779 13 H 3.626302 3.909479 3.423308 2.393588 1.072873 14 H 3.568628 3.342832 2.769325 2.333166 1.065254 15 H 2.464935 3.458644 3.892772 3.540984 2.116871 16 H 2.444203 2.892734 3.430847 3.588161 2.136470 6 7 8 9 10 6 C 0.000000 7 H 3.562933 0.000000 8 H 3.981521 2.414917 0.000000 9 H 2.258393 3.052529 3.810158 0.000000 10 H 2.739476 2.404062 4.229932 1.807746 0.000000 11 H 3.737864 4.229061 2.411717 3.738091 5.006693 12 H 2.800541 3.795070 3.048909 2.133844 3.730935 13 H 2.116851 4.855092 4.174269 3.189385 4.472331 14 H 2.129119 4.016976 3.179356 3.662845 4.377545 15 H 1.073276 4.234217 4.844851 2.169024 2.787430 16 H 1.070132 3.319439 4.116583 2.878550 2.667011 11 12 13 14 15 11 H 0.000000 12 H 1.805138 0.000000 13 H 2.674300 2.168083 0.000000 14 H 2.570725 2.834401 1.817804 0.000000 15 H 4.376833 3.092630 2.421848 3.053400 0.000000 16 H 4.397847 3.669891 3.047671 2.479489 1.819086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526914 -1.415953 0.467644 2 6 0 -1.344287 -0.601193 -0.264494 3 6 0 -1.231242 0.789717 -0.256292 4 6 0 -0.281290 1.441248 0.480784 5 6 0 1.541102 0.592761 -0.246401 6 6 0 1.480203 -0.781038 -0.238216 7 1 0 -1.990620 -1.053934 -0.995448 8 1 0 -1.799282 1.353300 -0.974483 9 1 0 -0.068222 -1.096018 1.375321 10 1 0 -0.588974 -2.481558 0.337514 11 1 0 -0.180498 2.508166 0.390143 12 1 0 0.098747 1.031234 1.389752 13 1 0 2.086933 1.096871 0.527549 14 1 0 1.368744 1.143650 -1.141710 15 1 0 1.933947 -1.319738 0.571623 16 1 0 1.313788 -1.335228 -1.138417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4376823 3.7138390 2.3547353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.4263810293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.598336627 A.U. after 13 cycles Convg = 0.3812D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001856358 -0.000436506 0.003194787 2 6 -0.002038599 -0.003230480 -0.000270285 3 6 0.000046982 -0.004850237 0.001174612 4 6 -0.002274245 -0.008367317 -0.002018287 5 6 -0.004164826 0.005468441 -0.002594516 6 6 0.001736388 0.003686716 0.002565070 7 1 0.000927099 0.000838463 0.000381586 8 1 -0.000717758 0.001289155 -0.000640923 9 1 -0.000252406 -0.009090170 -0.000020777 10 1 0.001660158 0.001880386 -0.000615346 11 1 -0.000015897 0.002844876 -0.001463684 12 1 0.000174587 -0.009803061 0.000730502 13 1 0.000829769 0.003227515 0.001052796 14 1 0.001036636 0.010049915 -0.000780126 15 1 -0.000439523 0.004533360 -0.000513869 16 1 0.001635277 0.001958943 -0.000181538 ------------------------------------------------------------------- Cartesian Forces: Max 0.010049915 RMS 0.003393785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006745466 RMS 0.001626530 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03026 0.01576 0.01783 0.01861 0.02114 Eigenvalues --- 0.03052 0.03179 0.04062 0.04175 0.04676 Eigenvalues --- 0.05215 0.05528 0.05792 0.06060 0.06875 Eigenvalues --- 0.07584 0.07778 0.08162 0.09094 0.09391 Eigenvalues --- 0.10088 0.10438 0.10825 0.15247 0.15850 Eigenvalues --- 0.16000 0.16582 0.18605 0.31139 0.32505 Eigenvalues --- 0.34434 0.35290 0.36015 0.36018 0.36247 Eigenvalues --- 0.36255 0.37164 0.37228 0.37230 0.37243 Eigenvalues --- 0.38982 0.433391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D31 D28 D25 1 0.36574 0.33138 -0.26540 -0.22190 -0.21450 D1 D2 D13 D17 D37 1 -0.19931 -0.18667 0.18027 0.17211 0.15954 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03486 -0.07728 0.00179 -0.03026 2 R2 -0.02321 0.00263 0.00123 0.01576 3 R3 -0.00996 0.00083 -0.00041 0.01783 4 R4 -0.06726 0.09122 0.00012 0.01861 5 R5 -0.01316 0.00033 0.00103 0.02114 6 R6 0.04049 -0.08193 0.01450 0.03052 7 R7 -0.01353 0.00003 -0.00208 0.03179 8 R8 -0.02741 0.33138 0.00146 0.04062 9 R9 -0.00980 0.00081 -0.00125 0.04175 10 R10 -0.01606 -0.00206 0.00260 0.04676 11 R11 0.21177 0.10884 0.00037 0.05215 12 R12 0.02324 -0.08290 0.00036 0.05528 13 R13 0.24407 0.06576 -0.00010 0.05792 14 R14 0.00246 -0.00032 0.00283 0.06060 15 R15 -0.00401 0.00391 0.00121 0.06875 16 R16 0.16649 0.11159 0.00028 0.07584 17 R17 0.00281 -0.00083 0.00157 0.07778 18 R18 0.00011 -0.00105 -0.00100 0.08162 19 R19 -0.06173 0.36574 0.00006 0.09094 20 A1 -0.04008 0.00927 -0.00008 0.09391 21 A2 -0.01569 0.02388 0.00210 0.10088 22 A3 -0.00524 0.01505 0.00024 0.10438 23 A4 -0.04380 0.01643 0.00014 0.10825 24 A5 0.00326 -0.00645 0.00120 0.15247 25 A6 0.02863 -0.00792 -0.00106 0.15850 26 A7 -0.04279 0.01164 0.00282 0.16000 27 A8 0.02784 -0.00655 0.00383 0.16582 28 A9 0.00236 -0.00372 -0.00101 0.18605 29 A10 0.11166 -0.02090 0.00048 0.31139 30 A11 -0.02101 0.03294 -0.00087 0.32505 31 A12 -0.04312 -0.00118 -0.00106 0.34434 32 A13 0.10826 0.00409 -0.00156 0.35290 33 A14 -0.06461 0.00053 0.00000 0.36015 34 A15 -0.01406 0.02065 -0.00083 0.36018 35 A16 -0.04478 0.00457 -0.00014 0.36247 36 A17 0.12394 -0.13394 -0.00116 0.36255 37 A18 -0.03912 0.01186 -0.00099 0.37164 38 A19 0.07923 -0.06331 0.00008 0.37228 39 A20 -0.05478 0.03774 0.00018 0.37230 40 A21 -0.01121 0.04046 -0.00063 0.37243 41 A22 -0.00438 0.01771 -0.00252 0.38982 42 A23 0.11908 -0.05657 -0.00385 0.43339 43 A24 0.10967 -0.12285 0.000001000.00000 44 A25 -0.04759 -0.00442 0.000001000.00000 45 A26 0.00093 -0.05453 0.000001000.00000 46 A27 -0.02747 0.05175 0.000001000.00000 47 A28 0.02095 -0.00981 0.000001000.00000 48 A29 0.07090 0.00902 0.000001000.00000 49 A30 0.09008 -0.08205 0.000001000.00000 50 A31 -0.06100 0.01741 0.000001000.00000 51 A32 -0.10376 0.13499 0.000001000.00000 52 A33 0.12958 -0.04203 0.000001000.00000 53 A34 0.11734 -0.11008 0.000001000.00000 54 A35 -0.08127 0.01141 0.000001000.00000 55 A36 0.14307 -0.11805 0.000001000.00000 56 A37 0.12914 -0.10193 0.000001000.00000 57 A38 -0.01625 -0.03249 0.000001000.00000 58 A39 0.07634 -0.04950 0.000001000.00000 59 A40 0.11803 -0.07932 0.000001000.00000 60 D1 0.26144 -0.19931 0.000001000.00000 61 D2 0.18613 -0.18667 0.000001000.00000 62 D3 0.06214 -0.03943 0.000001000.00000 63 D4 -0.01317 -0.02679 0.000001000.00000 64 D5 -0.23195 0.11888 0.000001000.00000 65 D6 -0.03886 -0.03648 0.000001000.00000 66 D7 0.01052 -0.01332 0.000001000.00000 67 D8 -0.07043 -0.00490 0.000001000.00000 68 D9 0.08827 -0.02610 0.000001000.00000 69 D10 0.00732 -0.01767 0.000001000.00000 70 D11 -0.04027 0.02717 0.000001000.00000 71 D12 -0.04970 0.03015 0.000001000.00000 72 D13 -0.26938 0.18027 0.000001000.00000 73 D14 -0.05805 0.02011 0.000001000.00000 74 D15 0.03825 0.01902 0.000001000.00000 75 D16 0.02881 0.02200 0.000001000.00000 76 D17 -0.19087 0.17211 0.000001000.00000 77 D18 0.02046 0.01196 0.000001000.00000 78 D19 -0.04332 0.06228 0.000001000.00000 79 D20 -0.05737 0.04356 0.000001000.00000 80 D21 -0.04658 0.03512 0.000001000.00000 81 D22 -0.06063 0.01639 0.000001000.00000 82 D23 0.07207 -0.04716 0.000001000.00000 83 D24 -0.00893 -0.02993 0.000001000.00000 84 D25 0.20966 -0.21450 0.000001000.00000 85 D26 0.03325 -0.05456 0.000001000.00000 86 D27 -0.04775 -0.03732 0.000001000.00000 87 D28 0.17084 -0.22190 0.000001000.00000 88 D29 0.14011 -0.09806 0.000001000.00000 89 D30 0.05911 -0.08083 0.000001000.00000 90 D31 0.27770 -0.26540 0.000001000.00000 91 D32 -0.06264 0.06500 0.000001000.00000 92 D33 -0.14364 0.08223 0.000001000.00000 93 D34 0.07495 -0.10234 0.000001000.00000 94 D35 -0.03021 0.05117 0.000001000.00000 95 D36 -0.05781 0.12170 0.000001000.00000 96 D37 -0.11627 0.15954 0.000001000.00000 97 D38 0.04761 -0.04372 0.000001000.00000 98 D39 -0.02770 -0.03109 0.000001000.00000 99 D40 -0.06759 0.08418 0.000001000.00000 100 D41 -0.06975 0.11328 0.000001000.00000 101 D42 -0.13401 0.13283 0.000001000.00000 102 D43 -0.02399 0.08199 0.000001000.00000 103 D44 -0.02615 0.11109 0.000001000.00000 104 D45 -0.09041 0.13065 0.000001000.00000 105 D46 -0.05545 0.09472 0.000001000.00000 106 D47 -0.05762 0.12382 0.000001000.00000 107 D48 -0.12188 0.14338 0.000001000.00000 108 D49 -0.00124 0.04127 0.000001000.00000 109 D50 -0.00450 0.01411 0.000001000.00000 110 D51 -0.07148 0.04325 0.000001000.00000 111 D52 -0.08553 0.02453 0.000001000.00000 112 D53 -0.02940 0.02224 0.000001000.00000 113 D54 0.06230 -0.08780 0.000001000.00000 114 D55 0.13034 -0.13870 0.000001000.00000 115 D56 -0.07241 0.02436 0.000001000.00000 RFO step: Lambda0=1.052685410D-04 Lambda=-6.55679854D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.02696509 RMS(Int)= 0.00057032 Iteration 2 RMS(Cart)= 0.00051618 RMS(Int)= 0.00032493 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00032493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58275 -0.00084 0.00000 0.00077 0.00069 2.58344 R2 2.01469 0.00035 0.00000 0.00332 0.00340 2.01809 R3 2.03205 -0.00087 0.00000 -0.00250 -0.00250 2.02954 R4 2.63715 -0.00256 0.00000 -0.00022 -0.00017 2.63699 R5 2.03268 -0.00067 0.00000 -0.00174 -0.00174 2.03094 R6 2.58429 -0.00006 0.00000 0.00408 0.00422 2.58851 R7 2.03187 -0.00054 0.00000 -0.00129 -0.00129 2.03058 R8 4.03970 0.00437 0.00000 0.05260 0.05259 4.09230 R9 2.03239 -0.00080 0.00000 -0.00198 -0.00198 2.03041 R10 2.01658 -0.00003 0.00000 0.00415 0.00416 2.02074 R11 4.40904 0.00675 0.00000 0.14888 0.14877 4.55781 R12 2.59870 -0.00424 0.00000 -0.01007 -0.01012 2.58857 R13 4.20422 0.00663 0.00000 0.15107 0.15112 4.35534 R14 2.02744 0.00001 0.00000 0.00140 0.00140 2.02883 R15 2.01304 -0.00009 0.00000 0.00505 0.00517 2.01821 R16 4.26774 0.00580 0.00000 0.12022 0.12036 4.38811 R17 2.02820 -0.00015 0.00000 0.00095 0.00095 2.02914 R18 2.02226 -0.00053 0.00000 0.00017 0.00017 2.02243 R19 4.19582 0.00409 0.00000 0.02984 0.02963 4.22545 A1 2.13469 0.00020 0.00000 -0.01341 -0.01479 2.11990 A2 2.08451 -0.00021 0.00000 0.00594 0.00607 2.09058 A3 2.01002 -0.00033 0.00000 -0.00101 -0.00011 2.00991 A4 2.14429 -0.00132 0.00000 -0.01678 -0.01718 2.12711 A5 2.06288 0.00125 0.00000 0.01157 0.01155 2.07443 A6 2.06256 -0.00009 0.00000 0.00108 0.00116 2.06372 A7 2.13446 -0.00140 0.00000 -0.01537 -0.01564 2.11882 A8 2.06656 -0.00010 0.00000 -0.00121 -0.00141 2.06515 A9 2.06834 0.00131 0.00000 0.01058 0.01038 2.07872 A10 1.79234 0.00197 0.00000 0.01488 0.01519 1.80753 A11 2.08552 0.00007 0.00000 0.00618 0.00609 2.09162 A12 2.12166 -0.00010 0.00000 -0.01225 -0.01334 2.10832 A13 1.62650 0.00196 0.00000 0.01538 0.01568 1.64219 A14 1.86000 -0.00270 0.00000 -0.04459 -0.04469 1.81530 A15 2.00377 -0.00031 0.00000 -0.00404 -0.00325 2.00052 A16 1.57244 -0.00203 0.00000 -0.03208 -0.03207 1.54037 A17 1.86656 0.00073 0.00000 0.04104 0.04104 1.90761 A18 1.93557 -0.00114 0.00000 -0.01456 -0.01474 1.92083 A19 1.57262 0.00089 0.00000 0.01323 0.01346 1.58608 A20 1.73534 -0.00106 0.00000 -0.01898 -0.01858 1.71676 A21 2.08018 0.00000 0.00000 0.00426 0.00409 2.08427 A22 2.11118 0.00018 0.00000 -0.00394 -0.00428 2.10690 A23 1.27313 0.00162 0.00000 0.03367 0.03352 1.30665 A24 1.99465 0.00088 0.00000 0.04246 0.04236 2.03702 A25 2.03267 -0.00068 0.00000 -0.02059 -0.02168 2.01099 A26 1.74563 -0.00093 0.00000 -0.01054 -0.01017 1.73546 A27 2.07966 -0.00033 0.00000 -0.00104 -0.00104 2.07863 A28 2.11675 0.00010 0.00000 -0.00405 -0.00435 2.11240 A29 1.24587 0.00160 0.00000 0.03446 0.03435 1.28022 A30 2.00662 0.00095 0.00000 0.02340 0.02325 2.02988 A31 2.02700 -0.00035 0.00000 -0.01164 -0.01246 2.01454 A32 1.29591 -0.00057 0.00000 -0.03927 -0.03931 1.25660 A33 1.77200 0.00196 0.00000 0.02054 0.02101 1.79301 A34 1.36527 0.00107 0.00000 0.04789 0.04822 1.41350 A35 1.87242 -0.00211 0.00000 -0.04641 -0.04670 1.82572 A36 1.40367 0.00146 0.00000 0.05412 0.05435 1.45802 A37 1.51347 0.00157 0.00000 0.05432 0.05452 1.56799 A38 1.90455 -0.00083 0.00000 -0.00787 -0.00790 1.89665 A39 1.56956 0.00106 0.00000 0.02250 0.02245 1.59201 A40 1.54956 0.00137 0.00000 0.03042 0.03061 1.58016 D1 0.48238 0.00202 0.00000 0.05369 0.05342 0.53581 D2 -2.83811 0.00095 0.00000 0.02670 0.02643 -2.81168 D3 -3.02311 0.00084 0.00000 0.02607 0.02601 -2.99710 D4 -0.06041 -0.00023 0.00000 -0.00093 -0.00099 -0.06140 D5 -1.68073 -0.00297 0.00000 -0.05571 -0.05537 -1.73610 D6 1.81042 -0.00184 0.00000 -0.03066 -0.03051 1.77991 D7 0.00988 0.00005 0.00000 0.00733 0.00713 0.01702 D8 2.97080 -0.00103 0.00000 -0.03039 -0.03028 2.94052 D9 -2.95285 0.00099 0.00000 0.03331 0.03295 -2.91990 D10 0.00807 -0.00009 0.00000 -0.00441 -0.00447 0.00361 D11 0.99944 0.00050 0.00000 0.00563 0.00567 1.00511 D12 3.05188 -0.00141 0.00000 -0.03652 -0.03648 3.01541 D13 -0.50956 -0.00240 0.00000 -0.06535 -0.06515 -0.57471 D14 1.44764 -0.00020 0.00000 -0.00878 -0.00890 1.43874 D15 -1.96130 0.00172 0.00000 0.04456 0.04456 -1.91674 D16 0.09114 -0.00019 0.00000 0.00241 0.00241 0.09355 D17 2.81288 -0.00118 0.00000 -0.02642 -0.02626 2.78662 D18 -1.51310 0.00102 0.00000 0.03015 0.02999 -1.48311 D19 -0.87828 -0.00088 0.00000 -0.02384 -0.02411 -0.90239 D20 -2.99906 -0.00100 0.00000 -0.03101 -0.03102 -3.03008 D21 -3.08449 -0.00067 0.00000 -0.01670 -0.01697 -3.10146 D22 1.07791 -0.00079 0.00000 -0.02387 -0.02388 1.05403 D23 -0.43514 0.00060 0.00000 0.02339 0.02341 -0.41173 D24 -1.72977 -0.00072 0.00000 -0.01047 -0.01050 -1.74027 D25 1.79037 0.00112 0.00000 0.04287 0.04280 1.83316 D26 0.03249 -0.00032 0.00000 0.00407 0.00414 0.03663 D27 -1.26214 -0.00165 0.00000 -0.02979 -0.02977 -1.29190 D28 2.25800 0.00019 0.00000 0.02356 0.02353 2.28152 D29 1.35288 0.00097 0.00000 0.03263 0.03266 1.38555 D30 0.05826 -0.00036 0.00000 -0.00123 -0.00124 0.05701 D31 -2.70479 0.00149 0.00000 0.05212 0.05205 -2.65274 D32 -2.16418 -0.00070 0.00000 -0.03353 -0.03343 -2.19761 D33 2.82438 -0.00203 0.00000 -0.06739 -0.06734 2.75704 D34 0.06133 -0.00019 0.00000 -0.01405 -0.01405 0.04728 D35 1.96154 0.00031 0.00000 0.00860 0.00827 1.96982 D36 -2.26998 0.00027 0.00000 0.01134 0.01085 -2.25913 D37 -0.33528 0.00029 0.00000 0.00680 0.00670 -0.32858 D38 -0.97070 -0.00048 0.00000 -0.01414 -0.01424 -0.98494 D39 1.99200 -0.00155 0.00000 -0.04114 -0.04124 1.95076 D40 0.81088 0.00099 0.00000 0.00506 0.00526 0.81615 D41 2.92294 0.00089 0.00000 0.01139 0.01153 2.93447 D42 -1.33311 0.00050 0.00000 -0.00115 -0.00072 -1.33383 D43 -1.30056 0.00091 0.00000 0.01592 0.01545 -1.28511 D44 0.81150 0.00081 0.00000 0.02225 0.02172 0.83321 D45 2.83864 0.00041 0.00000 0.00971 0.00946 2.84810 D46 3.01113 0.00078 0.00000 0.00064 0.00081 3.01194 D47 -1.16000 0.00068 0.00000 0.00697 0.00708 -1.15292 D48 0.86714 0.00029 0.00000 -0.00558 -0.00517 0.86197 D49 1.25075 -0.00022 0.00000 -0.00809 -0.00864 1.24211 D50 -0.95546 -0.00001 0.00000 -0.00095 -0.00150 -0.95697 D51 1.22320 -0.00087 0.00000 -0.02859 -0.02802 1.19518 D52 -0.89759 -0.00099 0.00000 -0.03575 -0.03493 -0.93251 D53 -2.93096 -0.00021 0.00000 -0.01284 -0.01255 -2.94351 D54 0.03416 -0.00009 0.00000 0.01182 0.01170 0.04586 D55 1.82218 0.00027 0.00000 0.02106 0.02095 1.84314 D56 -1.69488 -0.00140 0.00000 -0.04510 -0.04514 -1.74002 Item Value Threshold Converged? Maximum Force 0.006745 0.000450 NO RMS Force 0.001627 0.000300 NO Maximum Displacement 0.125544 0.001800 NO RMS Displacement 0.027115 0.001200 NO Predicted change in Energy=-3.615830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072484 0.026859 0.118196 2 6 0 -0.031290 -0.193803 1.463372 3 6 0 1.089479 -0.220991 2.294259 4 6 0 2.349205 -0.007291 1.800584 5 6 0 2.209143 1.948023 0.880401 6 6 0 1.142714 1.987733 0.021597 7 1 0 -1.003036 -0.159538 1.921159 8 1 0 0.936106 -0.209999 3.357734 9 1 0 0.934711 -0.280081 -0.432095 10 1 0 -0.815149 0.173593 -0.468344 11 1 0 3.180071 0.081994 2.475953 12 1 0 2.610286 -0.320516 0.812052 13 1 0 3.202141 1.850777 0.483993 14 1 0 2.147252 2.395662 1.848075 15 1 0 1.315481 1.867535 -1.031351 16 1 0 0.242303 2.503503 0.283544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367098 0.000000 3 C 2.414737 1.395433 0.000000 4 C 2.831087 2.411483 1.369778 0.000000 5 C 2.972733 3.153857 2.820862 2.165550 0.000000 6 C 2.236012 2.866373 3.169587 2.932667 1.369814 7 H 2.107644 1.074725 2.126405 3.357862 3.980337 8 H 3.361034 2.127141 1.074534 2.112499 3.523473 9 H 1.067927 2.129177 2.731383 2.657078 2.882928 10 H 1.073989 2.116823 3.378650 3.897934 3.756868 11 H 3.901174 3.378494 2.120234 1.074446 2.640181 12 H 2.653779 2.723636 2.125958 1.069331 2.304747 13 H 3.640774 3.948995 3.468808 2.431734 1.073611 14 H 3.592822 3.405785 2.857418 2.411892 1.067991 15 H 2.500917 3.505217 3.933535 3.550129 2.111849 16 H 2.487960 2.956739 3.490494 3.611721 2.129144 6 7 8 9 10 6 C 0.000000 7 H 3.580970 0.000000 8 H 4.000315 2.413829 0.000000 9 H 2.322086 3.050770 3.790478 0.000000 10 H 2.713738 2.419917 4.225270 1.808077 0.000000 11 H 3.715714 4.226644 2.428616 3.691813 4.963775 12 H 2.847209 3.783137 3.048867 2.087364 3.690144 13 H 2.115138 4.877533 4.200012 3.243611 4.456289 14 H 2.124035 4.056933 3.245830 3.718741 4.367975 15 H 1.073777 4.266364 4.870744 2.261934 2.779568 16 H 1.070221 3.365181 4.158738 2.956333 2.666837 11 12 13 14 15 11 H 0.000000 12 H 1.804227 0.000000 13 H 2.664017 2.274298 0.000000 14 H 2.610365 2.943700 1.808428 0.000000 15 H 4.355001 3.140418 2.419925 3.043330 0.000000 16 H 4.393273 3.723137 3.037577 2.467432 1.812488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500932 -1.408383 0.468861 2 6 0 -1.345221 -0.633237 -0.276311 3 6 0 -1.270833 0.760149 -0.263037 4 6 0 -0.331008 1.417548 0.485861 5 6 0 1.546724 0.624749 -0.245711 6 6 0 1.518522 -0.744613 -0.224654 7 1 0 -1.952671 -1.102954 -1.028246 8 1 0 -1.826128 1.307418 -1.002475 9 1 0 -0.107766 -1.066878 1.401204 10 1 0 -0.496759 -2.473913 0.334395 11 1 0 -0.219264 2.481795 0.389288 12 1 0 0.002695 1.017479 1.419700 13 1 0 2.086074 1.152916 0.517692 14 1 0 1.412457 1.159149 -1.160584 15 1 0 1.993060 -1.264245 0.586391 16 1 0 1.404790 -1.308048 -1.127416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4867984 3.6151218 2.3371263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7528667696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602057910 A.U. after 12 cycles Convg = 0.8620D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033038 0.000764703 0.000387666 2 6 -0.000519606 -0.000515216 -0.000693991 3 6 0.001098286 0.000293584 -0.000212696 4 6 0.000007813 -0.005704199 -0.000043644 5 6 0.001842479 0.003166376 0.002560032 6 6 -0.002472461 0.002115449 -0.001834003 7 1 0.000198170 0.000564848 -0.000036823 8 1 0.000126597 0.000846909 -0.000153369 9 1 -0.000264200 -0.004233368 -0.000422759 10 1 0.000465586 0.000088859 -0.000795248 11 1 0.000139338 0.000691777 -0.000255489 12 1 0.000322669 -0.003632237 0.000379029 13 1 0.000292473 -0.000080169 0.000536046 14 1 -0.000374511 0.004577557 -0.000017723 15 1 -0.000951653 0.001302646 -0.000299488 16 1 0.000055981 -0.000247520 0.000902461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704199 RMS 0.001637768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003583190 RMS 0.000720830 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02952 0.01566 0.01783 0.01874 0.02121 Eigenvalues --- 0.02480 0.03221 0.04123 0.04251 0.04766 Eigenvalues --- 0.05305 0.05620 0.05816 0.06099 0.06931 Eigenvalues --- 0.07504 0.07736 0.08202 0.08974 0.09293 Eigenvalues --- 0.10081 0.10368 0.10776 0.15095 0.15778 Eigenvalues --- 0.16049 0.16696 0.18585 0.31015 0.32571 Eigenvalues --- 0.34502 0.35426 0.36015 0.36018 0.36247 Eigenvalues --- 0.36256 0.37115 0.37228 0.37230 0.37243 Eigenvalues --- 0.39016 0.433691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D31 D28 D25 1 0.37157 0.33733 -0.25839 -0.21657 -0.21005 D1 D2 D13 D17 D37 1 -0.19364 -0.18482 0.17191 0.17022 0.16758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03288 -0.07746 0.00128 -0.02952 2 R2 -0.01952 0.00249 0.00075 0.01566 3 R3 -0.00949 0.00064 -0.00050 0.01783 4 R4 -0.05640 0.09161 -0.00064 0.01874 5 R5 -0.01193 0.00036 0.00078 0.02121 6 R6 0.04105 -0.08174 0.00560 0.02480 7 R7 -0.01207 0.00009 -0.00021 0.03221 8 R8 -0.01511 0.33733 0.00024 0.04123 9 R9 -0.00917 0.00070 -0.00034 0.04251 10 R10 -0.01145 -0.00186 0.00070 0.04766 11 R11 0.23076 0.12437 0.00026 0.05305 12 R12 0.01762 -0.08615 0.00011 0.05620 13 R13 0.26253 0.08032 -0.00006 0.05816 14 R14 0.00256 -0.00020 0.00116 0.06099 15 R15 -0.00049 0.00398 -0.00029 0.06931 16 R16 0.18501 0.12245 0.00021 0.07504 17 R17 0.00268 -0.00070 0.00005 0.07736 18 R18 0.00016 -0.00099 -0.00071 0.08202 19 R19 -0.05504 0.37157 -0.00011 0.08974 20 A1 -0.05098 0.00925 0.00022 0.09293 21 A2 -0.01016 0.02531 0.00006 0.10081 22 A3 -0.00110 0.01720 0.00029 0.10368 23 A4 -0.04527 0.01509 0.00038 0.10776 24 A5 0.00709 -0.00520 -0.00062 0.15095 25 A6 0.02517 -0.00815 0.00015 0.15778 26 A7 -0.04164 0.00972 -0.00180 0.16049 27 A8 0.02188 -0.00698 -0.00161 0.16696 28 A9 0.00444 -0.00225 0.00051 0.18585 29 A10 0.10294 -0.01752 -0.00096 0.31015 30 A11 -0.01617 0.03481 0.00068 0.32571 31 A12 -0.05058 -0.00154 0.00168 0.34502 32 A13 0.09909 0.00717 0.00264 0.35426 33 A14 -0.07206 -0.00245 -0.00001 0.36015 34 A15 -0.01113 0.02159 -0.00017 0.36018 35 A16 -0.04970 0.00027 0.00005 0.36247 36 A17 0.12607 -0.12927 0.00009 0.36256 37 A18 -0.04046 0.01327 0.00072 0.37115 38 A19 0.07691 -0.06258 -0.00005 0.37228 39 A20 -0.05232 0.03422 0.00003 0.37230 40 A21 -0.00967 0.04230 0.00006 0.37243 41 A22 -0.00897 0.02087 0.00100 0.39016 42 A23 0.11650 -0.05353 0.00160 0.43369 43 A24 0.11230 -0.11703 0.000001000.00000 44 A25 -0.05495 -0.00303 0.000001000.00000 45 A26 0.00424 -0.05798 0.000001000.00000 46 A27 -0.02991 0.05242 0.000001000.00000 47 A28 0.01899 -0.00658 0.000001000.00000 48 A29 0.06774 0.01300 0.000001000.00000 49 A30 0.08915 -0.07876 0.000001000.00000 50 A31 -0.06515 0.01967 0.000001000.00000 51 A32 -0.10877 0.13149 0.000001000.00000 52 A33 0.12236 -0.03943 0.000001000.00000 53 A34 0.12508 -0.10907 0.000001000.00000 54 A35 -0.08817 0.00719 0.000001000.00000 55 A36 0.14843 -0.11574 0.000001000.00000 56 A37 0.13494 -0.09925 0.000001000.00000 57 A38 -0.01352 -0.03223 0.000001000.00000 58 A39 0.07245 -0.04646 0.000001000.00000 59 A40 0.11910 -0.07847 0.000001000.00000 60 D1 0.25007 -0.19364 0.000001000.00000 61 D2 0.17936 -0.18482 0.000001000.00000 62 D3 0.06404 -0.03519 0.000001000.00000 63 D4 -0.00666 -0.02637 0.000001000.00000 64 D5 -0.22091 0.11160 0.000001000.00000 65 D6 -0.04165 -0.04182 0.000001000.00000 66 D7 0.01241 -0.01127 0.000001000.00000 67 D8 -0.06720 -0.00903 0.000001000.00000 68 D9 0.08468 -0.02035 0.000001000.00000 69 D10 0.00507 -0.01811 0.000001000.00000 70 D11 -0.03421 0.02332 0.000001000.00000 71 D12 -0.05758 0.02577 0.000001000.00000 72 D13 -0.25995 0.17191 0.000001000.00000 73 D14 -0.05583 0.01874 0.000001000.00000 74 D15 0.04395 0.02162 0.000001000.00000 75 D16 0.02058 0.02408 0.000001000.00000 76 D17 -0.18180 0.17022 0.000001000.00000 77 D18 0.02232 0.01704 0.000001000.00000 78 D19 -0.04889 0.06167 0.000001000.00000 79 D20 -0.06221 0.03971 0.000001000.00000 80 D21 -0.04575 0.03175 0.000001000.00000 81 D22 -0.05907 0.00979 0.000001000.00000 82 D23 0.07383 -0.04624 0.000001000.00000 83 D24 -0.00498 -0.03203 0.000001000.00000 84 D25 0.21185 -0.21005 0.000001000.00000 85 D26 0.03354 -0.05276 0.000001000.00000 86 D27 -0.04527 -0.03855 0.000001000.00000 87 D28 0.17156 -0.21657 0.000001000.00000 88 D29 0.13858 -0.09458 0.000001000.00000 89 D30 0.05977 -0.08037 0.000001000.00000 90 D31 0.27660 -0.25839 0.000001000.00000 91 D32 -0.06485 0.05991 0.000001000.00000 92 D33 -0.14366 0.07413 0.000001000.00000 93 D34 0.07317 -0.10389 0.000001000.00000 94 D35 -0.02922 0.05989 0.000001000.00000 95 D36 -0.05943 0.12955 0.000001000.00000 96 D37 -0.11638 0.16758 0.000001000.00000 97 D38 0.03779 -0.04210 0.000001000.00000 98 D39 -0.03291 -0.03328 0.000001000.00000 99 D40 -0.06148 0.08335 0.000001000.00000 100 D41 -0.06731 0.11356 0.000001000.00000 101 D42 -0.12768 0.13010 0.000001000.00000 102 D43 -0.02399 0.09025 0.000001000.00000 103 D44 -0.02982 0.12047 0.000001000.00000 104 D45 -0.09019 0.13700 0.000001000.00000 105 D46 -0.05488 0.09630 0.000001000.00000 106 D47 -0.06071 0.12652 0.000001000.00000 107 D48 -0.12108 0.14305 0.000001000.00000 108 D49 -0.00967 0.04454 0.000001000.00000 109 D50 -0.00652 0.01462 0.000001000.00000 110 D51 -0.06832 0.03524 0.000001000.00000 111 D52 -0.08164 0.01328 0.000001000.00000 112 D53 -0.02910 0.01811 0.000001000.00000 113 D54 0.06189 -0.08569 0.000001000.00000 114 D55 0.12664 -0.13403 0.000001000.00000 115 D56 -0.07679 0.02046 0.000001000.00000 RFO step: Lambda0=5.531614431D-05 Lambda=-1.42068984D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01583058 RMS(Int)= 0.00022435 Iteration 2 RMS(Cart)= 0.00018068 RMS(Int)= 0.00010373 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58344 -0.00032 0.00000 0.00248 0.00246 2.58590 R2 2.01809 0.00011 0.00000 0.00212 0.00229 2.02038 R3 2.02954 0.00006 0.00000 0.00014 0.00014 2.02969 R4 2.63699 0.00086 0.00000 0.00284 0.00285 2.63983 R5 2.03094 -0.00018 0.00000 -0.00076 -0.00076 2.03018 R6 2.58851 -0.00092 0.00000 -0.00019 -0.00016 2.58834 R7 2.03058 -0.00016 0.00000 -0.00062 -0.00062 2.02995 R8 4.09230 0.00148 0.00000 0.02548 0.02553 4.11783 R9 2.03041 0.00000 0.00000 0.00008 0.00008 2.03048 R10 2.02074 -0.00023 0.00000 0.00186 0.00191 2.02265 R11 4.55781 0.00290 0.00000 0.09844 0.09840 4.65622 R12 2.58857 0.00358 0.00000 0.01865 0.01864 2.60721 R13 4.35534 0.00304 0.00000 0.09944 0.09939 4.45473 R14 2.02883 0.00008 0.00000 0.00109 0.00109 2.02992 R15 2.01821 0.00029 0.00000 0.00460 0.00466 2.02287 R16 4.38811 0.00273 0.00000 0.07791 0.07786 4.46597 R17 2.02914 -0.00001 0.00000 0.00073 0.00073 2.02988 R18 2.02243 0.00005 0.00000 0.00109 0.00109 2.02352 R19 4.22545 0.00015 0.00000 -0.00194 -0.00198 4.22347 A1 2.11990 -0.00022 0.00000 -0.00740 -0.00772 2.11218 A2 2.09058 0.00059 0.00000 0.00469 0.00458 2.09516 A3 2.00991 -0.00039 0.00000 -0.00477 -0.00457 2.00534 A4 2.12711 0.00048 0.00000 -0.00121 -0.00131 2.12580 A5 2.07443 -0.00031 0.00000 -0.00083 -0.00088 2.07356 A6 2.06372 -0.00021 0.00000 -0.00145 -0.00148 2.06224 A7 2.11882 0.00076 0.00000 -0.00053 -0.00059 2.11823 A8 2.06515 -0.00017 0.00000 -0.00069 -0.00077 2.06438 A9 2.07872 -0.00062 0.00000 -0.00284 -0.00289 2.07583 A10 1.80753 -0.00105 0.00000 -0.00988 -0.00993 1.79760 A11 2.09162 0.00045 0.00000 0.00291 0.00265 2.09427 A12 2.10832 -0.00006 0.00000 -0.00414 -0.00419 2.10413 A13 1.64219 -0.00094 0.00000 -0.00959 -0.00952 1.63267 A14 1.81530 -0.00037 0.00000 -0.02179 -0.02186 1.79344 A15 2.00052 -0.00018 0.00000 -0.00157 -0.00132 1.99920 A16 1.54037 -0.00019 0.00000 -0.01503 -0.01499 1.52539 A17 1.90761 0.00073 0.00000 0.03149 0.03145 1.93905 A18 1.92083 -0.00036 0.00000 -0.00772 -0.00780 1.91303 A19 1.58608 -0.00013 0.00000 0.00324 0.00330 1.58938 A20 1.71676 -0.00008 0.00000 -0.00810 -0.00801 1.70875 A21 2.08427 0.00045 0.00000 0.00358 0.00347 2.08774 A22 2.10690 -0.00045 0.00000 -0.00811 -0.00830 2.09860 A23 1.30665 0.00016 0.00000 0.01437 0.01437 1.32102 A24 2.03702 0.00045 0.00000 0.03223 0.03221 2.06922 A25 2.01099 -0.00013 0.00000 -0.01102 -0.01142 1.99956 A26 1.73546 0.00017 0.00000 0.00400 0.00408 1.73954 A27 2.07863 0.00049 0.00000 0.00487 0.00481 2.08344 A28 2.11240 -0.00042 0.00000 -0.00726 -0.00737 2.10504 A29 1.28022 0.00019 0.00000 0.01350 0.01353 1.29375 A30 2.02988 0.00002 0.00000 0.01019 0.01010 2.03998 A31 2.01454 -0.00013 0.00000 -0.00831 -0.00848 2.00606 A32 1.25660 -0.00115 0.00000 -0.03596 -0.03587 1.22073 A33 1.79301 -0.00083 0.00000 -0.00147 -0.00147 1.79154 A34 1.41350 0.00133 0.00000 0.04115 0.04133 1.45482 A35 1.82572 -0.00045 0.00000 -0.01943 -0.01946 1.80627 A36 1.45802 0.00096 0.00000 0.04037 0.04049 1.49851 A37 1.56799 0.00080 0.00000 0.04060 0.04074 1.60873 A38 1.89665 0.00005 0.00000 0.00066 0.00061 1.89726 A39 1.59201 -0.00007 0.00000 0.00878 0.00868 1.60069 A40 1.58016 0.00015 0.00000 0.01557 0.01574 1.59591 D1 0.53581 0.00036 0.00000 0.03721 0.03720 0.57301 D2 -2.81168 0.00013 0.00000 0.01724 0.01720 -2.79447 D3 -2.99710 0.00020 0.00000 0.01384 0.01388 -2.98322 D4 -0.06140 -0.00004 0.00000 -0.00613 -0.00611 -0.06751 D5 -1.73610 0.00017 0.00000 -0.02315 -0.02298 -1.75908 D6 1.77991 0.00013 0.00000 -0.00283 -0.00278 1.77713 D7 0.01702 -0.00005 0.00000 -0.00128 -0.00134 0.01568 D8 2.94052 -0.00028 0.00000 -0.02292 -0.02298 2.91754 D9 -2.91990 0.00020 0.00000 0.01850 0.01846 -2.90144 D10 0.00361 -0.00004 0.00000 -0.00314 -0.00318 0.00043 D11 1.00511 0.00055 0.00000 0.01055 0.01060 1.01571 D12 3.01541 -0.00047 0.00000 -0.02297 -0.02299 2.99241 D13 -0.57471 0.00004 0.00000 -0.03056 -0.03057 -0.60528 D14 1.43874 0.00026 0.00000 -0.00032 -0.00037 1.43837 D15 -1.91674 0.00073 0.00000 0.03209 0.03212 -1.88462 D16 0.09355 -0.00029 0.00000 -0.00143 -0.00147 0.09208 D17 2.78662 0.00023 0.00000 -0.00902 -0.00905 2.77757 D18 -1.48311 0.00044 0.00000 0.02123 0.02115 -1.46196 D19 -0.90239 0.00002 0.00000 -0.01744 -0.01740 -0.91979 D20 -3.03008 -0.00033 0.00000 -0.02087 -0.02071 -3.05080 D21 -3.10146 0.00020 0.00000 -0.00552 -0.00572 -3.10718 D22 1.05403 -0.00015 0.00000 -0.00895 -0.00903 1.04500 D23 -0.41173 0.00020 0.00000 0.01627 0.01644 -0.39530 D24 -1.74027 -0.00013 0.00000 -0.00148 -0.00145 -1.74172 D25 1.83316 0.00008 0.00000 0.02870 0.02869 1.86186 D26 0.03663 -0.00011 0.00000 0.00486 0.00493 0.04155 D27 -1.29190 -0.00044 0.00000 -0.01290 -0.01296 -1.30487 D28 2.28152 -0.00023 0.00000 0.01728 0.01719 2.29871 D29 1.38555 0.00003 0.00000 0.01702 0.01713 1.40268 D30 0.05701 -0.00030 0.00000 -0.00073 -0.00076 0.05626 D31 -2.65274 -0.00009 0.00000 0.02945 0.02939 -2.62335 D32 -2.19761 -0.00034 0.00000 -0.02579 -0.02560 -2.22321 D33 2.75704 -0.00067 0.00000 -0.04354 -0.04349 2.71355 D34 0.04728 -0.00046 0.00000 -0.01336 -0.01334 0.03394 D35 1.96982 -0.00010 0.00000 -0.00338 -0.00352 1.96630 D36 -2.25913 0.00037 0.00000 0.00111 0.00101 -2.25812 D37 -0.32858 0.00030 0.00000 -0.00397 -0.00404 -0.33261 D38 -0.98494 -0.00068 0.00000 -0.00937 -0.00941 -0.99435 D39 1.95076 -0.00091 0.00000 -0.02934 -0.02940 1.92136 D40 0.81615 -0.00007 0.00000 -0.00392 -0.00383 0.81231 D41 2.93447 0.00044 0.00000 0.00509 0.00511 2.93957 D42 -1.33383 0.00031 0.00000 -0.00261 -0.00254 -1.33637 D43 -1.28511 -0.00012 0.00000 -0.00334 -0.00341 -1.28852 D44 0.83321 0.00040 0.00000 0.00566 0.00553 0.83874 D45 2.84810 0.00027 0.00000 -0.00204 -0.00212 2.84598 D46 3.01194 -0.00002 0.00000 -0.00838 -0.00825 3.00369 D47 -1.15292 0.00049 0.00000 0.00062 0.00069 -1.15223 D48 0.86197 0.00036 0.00000 -0.00707 -0.00696 0.85501 D49 1.24211 -0.00020 0.00000 -0.01050 -0.01047 1.23164 D50 -0.95697 -0.00003 0.00000 0.00142 0.00122 -0.95575 D51 1.19518 0.00016 0.00000 -0.01318 -0.01313 1.18204 D52 -0.93251 -0.00019 0.00000 -0.01662 -0.01645 -0.94896 D53 -2.94351 -0.00007 0.00000 -0.00624 -0.00620 -2.94971 D54 0.04586 0.00006 0.00000 0.01207 0.01198 0.05784 D55 1.84314 -0.00011 0.00000 0.01282 0.01268 1.85582 D56 -1.74002 -0.00049 0.00000 -0.02999 -0.03005 -1.77007 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.087456 0.001800 NO RMS Displacement 0.015849 0.001200 NO Predicted change in Energy=-7.192737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074525 0.022154 0.115247 2 6 0 -0.029744 -0.198748 1.461669 3 6 0 1.093576 -0.231299 2.291449 4 6 0 2.353141 -0.024647 1.794615 5 6 0 2.205666 1.953511 0.892696 6 6 0 1.135608 1.986983 0.022427 7 1 0 -0.998690 -0.141478 1.922138 8 1 0 0.942244 -0.198161 3.354425 9 1 0 0.923965 -0.321864 -0.435356 10 1 0 -0.809144 0.186560 -0.472730 11 1 0 3.184725 0.082372 2.466579 12 1 0 2.614495 -0.366796 0.814687 13 1 0 3.203786 1.872682 0.503973 14 1 0 2.137750 2.429279 1.849203 15 1 0 1.310433 1.879281 -1.031930 16 1 0 0.239566 2.513631 0.280038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368401 0.000000 3 C 2.416311 1.396940 0.000000 4 C 2.831000 2.412323 1.369691 0.000000 5 C 2.979317 3.154838 2.822525 2.179063 0.000000 6 C 2.234965 2.864766 3.173485 2.944434 1.379678 7 H 2.107942 1.074323 2.126508 3.356290 3.964420 8 H 3.360617 2.127742 1.074205 2.110389 3.505144 9 H 1.069140 2.126833 2.733575 2.665268 2.929814 10 H 1.074065 2.120808 3.381662 3.896859 3.751743 11 H 3.899453 3.379598 2.121783 1.074486 2.633785 12 H 2.663071 2.727421 2.124237 1.070342 2.357339 13 H 3.656206 3.957742 3.474881 2.447287 1.074189 14 H 3.613552 3.428519 2.892155 2.463965 1.070455 15 H 2.508467 3.511739 3.942895 3.563922 2.123944 16 H 2.502369 2.970821 3.508525 3.633730 2.134158 6 7 8 9 10 6 C 0.000000 7 H 3.562931 0.000000 8 H 3.989292 2.412857 0.000000 9 H 2.363289 3.047445 3.791843 0.000000 10 H 2.696064 2.424651 4.226403 1.806532 0.000000 11 H 3.714876 4.224628 2.428104 3.700765 4.959978 12 H 2.890512 3.785805 3.045510 2.102978 3.699318 13 H 2.126573 4.871225 4.186650 3.300902 4.461005 14 H 2.130030 4.056029 3.255514 3.776410 4.370966 15 H 1.074165 4.259346 4.867384 2.313071 2.769587 16 H 1.070800 3.358478 4.159257 3.003368 2.661148 11 12 13 14 15 11 H 0.000000 12 H 1.804345 0.000000 13 H 2.656576 2.336465 0.000000 14 H 2.642968 3.019196 1.804405 0.000000 15 H 4.356767 3.186759 2.437997 3.047602 0.000000 16 H 4.400675 3.771339 3.040980 2.464244 1.808429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491592 1.412196 0.470146 2 6 0 1.336287 0.645811 -0.285939 3 6 0 1.277242 -0.749784 -0.269554 4 6 0 0.355079 -1.415413 0.493734 5 6 0 -1.543157 -0.642694 -0.246481 6 6 0 -1.526125 0.736484 -0.213447 7 1 0 1.914029 1.119768 -1.057787 8 1 0 1.811669 -1.290737 -1.028287 9 1 0 0.145024 1.073679 1.423224 10 1 0 0.460329 2.476564 0.329581 11 1 0 0.236321 -2.478014 0.387461 12 1 0 0.053603 -1.027203 1.444543 13 1 0 -2.081312 -1.185214 0.508465 14 1 0 -1.437853 -1.161025 -1.177136 15 1 0 -2.008393 1.250068 0.597405 16 1 0 -1.438929 1.302515 -1.118222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4600149 3.6007618 2.3331470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.2730501031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602834303 A.U. after 14 cycles Convg = 0.4655D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001421084 0.002376703 -0.001167015 2 6 0.001321999 0.000235438 0.001984095 3 6 -0.002971520 0.001407544 -0.001105746 4 6 0.002108833 -0.001236243 -0.001196743 5 6 -0.002232270 0.001306719 -0.001281845 6 6 0.001892471 -0.000200576 0.002066800 7 1 -0.000066847 0.000200837 0.000245470 8 1 -0.000269796 0.000286877 0.000109537 9 1 0.000289628 -0.001737507 -0.000434981 10 1 0.000013845 -0.000635014 -0.000176804 11 1 -0.000100320 -0.000534298 0.000129675 12 1 0.000285603 -0.000735576 -0.000305459 13 1 -0.000391009 -0.001080248 -0.000339097 14 1 -0.001092235 0.001205211 -0.000120728 15 1 -0.000119520 0.000101676 0.000207819 16 1 -0.000089946 -0.000961543 0.001385020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971520 RMS 0.001140898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003614323 RMS 0.000586718 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02958 0.01522 0.01772 0.01888 0.01990 Eigenvalues --- 0.02144 0.03259 0.04146 0.04349 0.04812 Eigenvalues --- 0.05368 0.05638 0.05828 0.06189 0.06987 Eigenvalues --- 0.07435 0.07679 0.08189 0.08886 0.09270 Eigenvalues --- 0.10016 0.10338 0.10803 0.14997 0.15728 Eigenvalues --- 0.16065 0.16760 0.18568 0.30844 0.32573 Eigenvalues --- 0.34487 0.35473 0.36015 0.36019 0.36247 Eigenvalues --- 0.36256 0.37108 0.37228 0.37230 0.37243 Eigenvalues --- 0.39016 0.434061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D31 D28 D25 1 0.37824 0.33557 -0.25531 -0.21384 -0.21042 D1 D2 D13 D17 D37 1 -0.19461 -0.18646 0.16959 0.16872 0.16841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03284 -0.07837 -0.00019 -0.02958 2 R2 -0.01696 0.00106 0.00067 0.01522 3 R3 -0.00867 0.00066 -0.00046 0.01772 4 R4 -0.05045 0.09535 -0.00030 0.01888 5 R5 -0.01121 0.00002 0.00142 0.01990 6 R6 0.04035 -0.08379 -0.00007 0.02144 7 R7 -0.01128 -0.00021 -0.00004 0.03259 8 R8 -0.01265 0.33557 0.00002 0.04146 9 R9 -0.00840 0.00080 -0.00036 0.04349 10 R10 -0.00923 -0.00282 0.00006 0.04812 11 R11 0.23969 0.11748 -0.00037 0.05368 12 R12 0.02393 -0.07906 0.00030 0.05638 13 R13 0.27067 0.07258 -0.00010 0.05828 14 R14 0.00266 0.00009 0.00072 0.06189 15 R15 0.00202 0.00340 0.00013 0.06987 16 R16 0.19270 0.11700 -0.00024 0.07435 17 R17 0.00264 -0.00027 -0.00013 0.07679 18 R18 0.00051 -0.00088 -0.00054 0.08189 19 R19 -0.05967 0.37824 -0.00042 0.08886 20 A1 -0.05569 0.00842 0.00066 0.09270 21 A2 -0.00821 0.02791 -0.00051 0.10016 22 A3 -0.00090 0.01957 -0.00077 0.10338 23 A4 -0.04237 0.01658 -0.00122 0.10803 24 A5 0.00588 -0.00643 -0.00091 0.14997 25 A6 0.02242 -0.00835 -0.00034 0.15728 26 A7 -0.03777 0.01021 -0.00221 0.16065 27 A8 0.01893 -0.00648 -0.00201 0.16760 28 A9 0.00227 -0.00335 0.00090 0.18568 29 A10 0.09110 -0.01120 0.00017 0.30844 30 A11 -0.01449 0.03604 -0.00068 0.32573 31 A12 -0.05132 -0.00241 -0.00072 0.34487 32 A13 0.08758 0.01344 -0.00250 0.35473 33 A14 -0.07289 -0.00238 0.00001 0.36015 34 A15 -0.00925 0.02160 0.00023 0.36019 35 A16 -0.04960 -0.00196 0.00002 0.36247 36 A17 0.12872 -0.13145 -0.00004 0.36256 37 A18 -0.04052 0.01503 -0.00098 0.37108 38 A19 0.07397 -0.06138 -0.00015 0.37228 39 A20 -0.04989 0.03401 -0.00011 0.37230 40 A21 -0.00917 0.04430 -0.00017 0.37243 41 A22 -0.01323 0.02492 -0.00078 0.39016 42 A23 0.11301 -0.05316 -0.00359 0.43406 43 A24 0.11516 -0.11882 0.000001000.00000 44 A25 -0.05823 -0.00291 0.000001000.00000 45 A26 0.00966 -0.06020 0.000001000.00000 46 A27 -0.03032 0.05378 0.000001000.00000 47 A28 0.01686 -0.00360 0.000001000.00000 48 A29 0.06323 0.01296 0.000001000.00000 49 A30 0.08679 -0.07694 0.000001000.00000 50 A31 -0.06703 0.01963 0.000001000.00000 51 A32 -0.11454 0.13633 0.000001000.00000 52 A33 0.11289 -0.03539 0.000001000.00000 53 A34 0.13269 -0.11659 0.000001000.00000 54 A35 -0.08716 0.00671 0.000001000.00000 55 A36 0.15312 -0.12094 0.000001000.00000 56 A37 0.13992 -0.10428 0.000001000.00000 57 A38 -0.01020 -0.03316 0.000001000.00000 58 A39 0.06828 -0.04509 0.000001000.00000 59 A40 0.11908 -0.07927 0.000001000.00000 60 D1 0.24677 -0.19461 0.000001000.00000 61 D2 0.17727 -0.18646 0.000001000.00000 62 D3 0.06497 -0.03329 0.000001000.00000 63 D4 -0.00453 -0.02514 0.000001000.00000 64 D5 -0.21023 0.11011 0.000001000.00000 65 D6 -0.03641 -0.04547 0.000001000.00000 66 D7 0.01129 -0.01082 0.000001000.00000 67 D8 -0.06708 -0.00956 0.000001000.00000 68 D9 0.08235 -0.01913 0.000001000.00000 69 D10 0.00397 -0.01787 0.000001000.00000 70 D11 -0.02895 0.01827 0.000001000.00000 71 D12 -0.06161 0.02512 0.000001000.00000 72 D13 -0.25272 0.16959 0.000001000.00000 73 D14 -0.05399 0.01776 0.000001000.00000 74 D15 0.04775 0.01740 0.000001000.00000 75 D16 0.01509 0.02425 0.000001000.00000 76 D17 -0.17602 0.16872 0.000001000.00000 77 D18 0.02271 0.01689 0.000001000.00000 78 D19 -0.05229 0.06545 0.000001000.00000 79 D20 -0.06432 0.04002 0.000001000.00000 80 D21 -0.04397 0.03119 0.000001000.00000 81 D22 -0.05600 0.00576 0.000001000.00000 82 D23 0.07611 -0.04888 0.000001000.00000 83 D24 -0.00031 -0.03383 0.000001000.00000 84 D25 0.21468 -0.21042 0.000001000.00000 85 D26 0.03495 -0.05229 0.000001000.00000 86 D27 -0.04147 -0.03725 0.000001000.00000 87 D28 0.17353 -0.21384 0.000001000.00000 88 D29 0.13726 -0.09376 0.000001000.00000 89 D30 0.06084 -0.07872 0.000001000.00000 90 D31 0.27583 -0.25531 0.000001000.00000 91 D32 -0.06642 0.06005 0.000001000.00000 92 D33 -0.14284 0.07510 0.000001000.00000 93 D34 0.07215 -0.10149 0.000001000.00000 94 D35 -0.03206 0.06132 0.000001000.00000 95 D36 -0.06319 0.13176 0.000001000.00000 96 D37 -0.12123 0.16841 0.000001000.00000 97 D38 0.03374 -0.03674 0.000001000.00000 98 D39 -0.03575 -0.02859 0.000001000.00000 99 D40 -0.06058 0.07802 0.000001000.00000 100 D41 -0.06746 0.10935 0.000001000.00000 101 D42 -0.12641 0.12358 0.000001000.00000 102 D43 -0.02856 0.09163 0.000001000.00000 103 D44 -0.03544 0.12295 0.000001000.00000 104 D45 -0.09439 0.13719 0.000001000.00000 105 D46 -0.05738 0.09620 0.000001000.00000 106 D47 -0.06426 0.12753 0.000001000.00000 107 D48 -0.12320 0.14176 0.000001000.00000 108 D49 -0.01502 0.04997 0.000001000.00000 109 D50 -0.00670 0.01571 0.000001000.00000 110 D51 -0.06587 0.03517 0.000001000.00000 111 D52 -0.07789 0.00975 0.000001000.00000 112 D53 -0.02860 0.01969 0.000001000.00000 113 D54 0.06337 -0.08593 0.000001000.00000 114 D55 0.12452 -0.13081 0.000001000.00000 115 D56 -0.07916 0.02300 0.000001000.00000 RFO step: Lambda0=1.262119923D-06 Lambda=-3.14478367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00850989 RMS(Int)= 0.00004674 Iteration 2 RMS(Cart)= 0.00005525 RMS(Int)= 0.00002131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58590 0.00048 0.00000 0.00083 0.00083 2.58673 R2 2.02038 0.00055 0.00000 0.00211 0.00216 2.02254 R3 2.02969 -0.00001 0.00000 -0.00003 -0.00003 2.02966 R4 2.63983 -0.00260 0.00000 -0.00471 -0.00472 2.63512 R5 2.03018 0.00018 0.00000 0.00057 0.00057 2.03074 R6 2.58834 0.00119 0.00000 0.00243 0.00243 2.59077 R7 2.02995 0.00016 0.00000 0.00051 0.00051 2.03047 R8 4.11783 -0.00016 0.00000 0.01433 0.01433 4.13216 R9 2.03048 -0.00005 0.00000 -0.00015 -0.00015 2.03034 R10 2.02265 0.00023 0.00000 0.00183 0.00183 2.02449 R11 4.65622 0.00045 0.00000 0.04022 0.04022 4.69644 R12 2.60721 -0.00361 0.00000 -0.01220 -0.01219 2.59502 R13 4.45473 0.00077 0.00000 0.03951 0.03951 4.49424 R14 2.02992 -0.00016 0.00000 -0.00031 -0.00031 2.02962 R15 2.02287 0.00013 0.00000 0.00165 0.00165 2.02452 R16 4.46597 0.00053 0.00000 0.03060 0.03059 4.49656 R17 2.02988 -0.00023 0.00000 -0.00062 -0.00062 2.02925 R18 2.02352 -0.00006 0.00000 0.00002 0.00002 2.02354 R19 4.22347 -0.00154 0.00000 -0.00618 -0.00618 4.21730 A1 2.11218 0.00025 0.00000 0.00154 0.00156 2.11373 A2 2.09516 -0.00009 0.00000 -0.00278 -0.00280 2.09236 A3 2.00534 -0.00021 0.00000 -0.00225 -0.00230 2.00304 A4 2.12580 -0.00011 0.00000 -0.00321 -0.00325 2.12256 A5 2.07356 0.00020 0.00000 0.00268 0.00269 2.07625 A6 2.06224 -0.00008 0.00000 -0.00005 -0.00003 2.06221 A7 2.11823 0.00024 0.00000 -0.00173 -0.00177 2.11646 A8 2.06438 -0.00029 0.00000 -0.00127 -0.00127 2.06311 A9 2.07583 0.00007 0.00000 0.00229 0.00231 2.07814 A10 1.79760 -0.00128 0.00000 -0.01319 -0.01324 1.78436 A11 2.09427 -0.00005 0.00000 -0.00084 -0.00091 2.09335 A12 2.10413 0.00028 0.00000 0.00216 0.00222 2.10635 A13 1.63267 -0.00137 0.00000 -0.01534 -0.01535 1.61732 A14 1.79344 0.00055 0.00000 -0.00350 -0.00352 1.78992 A15 1.99920 -0.00005 0.00000 0.00068 0.00068 1.99988 A16 1.52539 0.00058 0.00000 0.00052 0.00051 1.52590 A17 1.93905 0.00044 0.00000 0.01061 0.01060 1.94965 A18 1.91303 0.00009 0.00000 -0.00319 -0.00321 1.90982 A19 1.58938 -0.00021 0.00000 -0.00291 -0.00291 1.58648 A20 1.70875 0.00009 0.00000 -0.00424 -0.00425 1.70450 A21 2.08774 -0.00016 0.00000 -0.00117 -0.00118 2.08656 A22 2.09860 -0.00035 0.00000 -0.00524 -0.00525 2.09336 A23 1.32102 -0.00029 0.00000 0.00087 0.00087 1.32190 A24 2.06922 0.00030 0.00000 0.01206 0.01207 2.08129 A25 1.99956 0.00047 0.00000 0.00283 0.00282 2.00239 A26 1.73954 0.00046 0.00000 0.00152 0.00152 1.74106 A27 2.08344 -0.00012 0.00000 -0.00017 -0.00017 2.08327 A28 2.10504 -0.00020 0.00000 -0.00383 -0.00383 2.10121 A29 1.29375 -0.00025 0.00000 0.00209 0.00211 1.29587 A30 2.03998 -0.00029 0.00000 0.00003 0.00001 2.03999 A31 2.00606 0.00034 0.00000 0.00290 0.00290 2.00895 A32 1.22073 -0.00104 0.00000 -0.01682 -0.01679 1.20394 A33 1.79154 -0.00085 0.00000 -0.00726 -0.00733 1.78421 A34 1.45482 0.00091 0.00000 0.01865 0.01868 1.47350 A35 1.80627 0.00021 0.00000 -0.00086 -0.00086 1.80541 A36 1.49851 0.00044 0.00000 0.01396 0.01397 1.51248 A37 1.60873 0.00030 0.00000 0.01484 0.01487 1.62360 A38 1.89726 0.00060 0.00000 0.00195 0.00192 1.89918 A39 1.60069 -0.00018 0.00000 0.00004 0.00003 1.60072 A40 1.59591 -0.00046 0.00000 0.00096 0.00100 1.59691 D1 0.57301 0.00010 0.00000 0.00671 0.00671 0.57972 D2 -2.79447 0.00013 0.00000 0.00375 0.00374 -2.79074 D3 -2.98322 -0.00011 0.00000 -0.00363 -0.00362 -2.98684 D4 -0.06751 -0.00008 0.00000 -0.00659 -0.00660 -0.07411 D5 -1.75908 0.00046 0.00000 -0.00253 -0.00252 -1.76160 D6 1.77713 0.00064 0.00000 0.00749 0.00749 1.78462 D7 0.01568 -0.00004 0.00000 -0.00196 -0.00198 0.01370 D8 2.91754 0.00010 0.00000 -0.00504 -0.00506 2.91248 D9 -2.90144 -0.00010 0.00000 0.00064 0.00063 -2.90080 D10 0.00043 0.00004 0.00000 -0.00244 -0.00245 -0.00202 D11 1.01571 0.00032 0.00000 0.01102 0.01097 1.02669 D12 2.99241 0.00005 0.00000 -0.00340 -0.00341 2.98900 D13 -0.60528 0.00049 0.00000 0.00180 0.00179 -0.60349 D14 1.43837 0.00017 0.00000 0.00488 0.00487 1.44324 D15 -1.88462 0.00022 0.00000 0.01460 0.01457 -1.87005 D16 0.09208 -0.00004 0.00000 0.00018 0.00018 0.09227 D17 2.77757 0.00039 0.00000 0.00538 0.00538 2.78296 D18 -1.46196 0.00008 0.00000 0.00846 0.00846 -1.45349 D19 -0.91979 -0.00031 0.00000 -0.01230 -0.01226 -0.93205 D20 -3.05080 -0.00006 0.00000 -0.00899 -0.00895 -3.05974 D21 -3.10718 0.00007 0.00000 -0.00398 -0.00401 -3.11119 D22 1.04500 0.00031 0.00000 -0.00067 -0.00070 1.04430 D23 -0.39530 -0.00002 0.00000 0.00552 0.00554 -0.38975 D24 -1.74172 0.00002 0.00000 0.00230 0.00231 -1.73941 D25 1.86186 -0.00013 0.00000 0.00424 0.00423 1.86609 D26 0.04155 -0.00003 0.00000 0.00054 0.00056 0.04211 D27 -1.30487 0.00002 0.00000 -0.00267 -0.00268 -1.30755 D28 2.29871 -0.00014 0.00000 -0.00074 -0.00076 2.29795 D29 1.40268 -0.00031 0.00000 -0.00083 -0.00081 1.40187 D30 0.05626 -0.00026 0.00000 -0.00404 -0.00404 0.05221 D31 -2.62335 -0.00042 0.00000 -0.00211 -0.00212 -2.62547 D32 -2.22321 -0.00028 0.00000 -0.00838 -0.00834 -2.23155 D33 2.71355 -0.00023 0.00000 -0.01159 -0.01158 2.70198 D34 0.03394 -0.00039 0.00000 -0.00966 -0.00965 0.02429 D35 1.96630 0.00033 0.00000 0.00252 0.00252 1.96882 D36 -2.25812 0.00010 0.00000 0.00208 0.00209 -2.25604 D37 -0.33261 0.00041 0.00000 0.00626 0.00627 -0.32635 D38 -0.99435 -0.00052 0.00000 -0.01143 -0.01141 -1.00576 D39 1.92136 -0.00049 0.00000 -0.01439 -0.01439 1.90697 D40 0.81231 0.00049 0.00000 0.00743 0.00743 0.81974 D41 2.93957 0.00043 0.00000 0.00775 0.00773 2.94731 D42 -1.33637 0.00075 0.00000 0.01069 0.01068 -1.32569 D43 -1.28852 0.00006 0.00000 0.00226 0.00227 -1.28625 D44 0.83874 0.00000 0.00000 0.00257 0.00258 0.84132 D45 2.84598 0.00032 0.00000 0.00551 0.00552 2.85150 D46 3.00369 0.00008 0.00000 0.00063 0.00062 3.00431 D47 -1.15223 0.00003 0.00000 0.00094 0.00093 -1.15130 D48 0.85501 0.00035 0.00000 0.00388 0.00387 0.85888 D49 1.23164 -0.00054 0.00000 -0.01224 -0.01220 1.21944 D50 -0.95575 -0.00016 0.00000 -0.00393 -0.00395 -0.95970 D51 1.18204 0.00001 0.00000 -0.00761 -0.00763 1.17441 D52 -0.94896 0.00026 0.00000 -0.00431 -0.00432 -0.95329 D53 -2.94971 -0.00022 0.00000 -0.00756 -0.00757 -2.95729 D54 0.05784 0.00014 0.00000 0.00355 0.00352 0.06136 D55 1.85582 -0.00015 0.00000 -0.00279 -0.00283 1.85299 D56 -1.77007 -0.00012 0.00000 -0.01034 -0.01036 -1.78043 Item Value Threshold Converged? Maximum Force 0.003614 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.032920 0.001800 NO RMS Displacement 0.008535 0.001200 NO Predicted change in Energy=-1.577168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082055 0.019824 0.113398 2 6 0 -0.027633 -0.192993 1.461136 3 6 0 1.093749 -0.228250 2.289227 4 6 0 2.354946 -0.034731 1.787727 5 6 0 2.198909 1.955961 0.896539 6 6 0 1.134485 1.985991 0.029447 7 1 0 -0.996120 -0.124087 1.921678 8 1 0 0.941925 -0.183130 3.351965 9 1 0 0.927882 -0.338365 -0.435946 10 1 0 -0.800689 0.183766 -0.476067 11 1 0 3.187653 0.074019 2.457895 12 1 0 2.613527 -0.384216 0.808592 13 1 0 3.197007 1.878538 0.507518 14 1 0 2.125735 2.439142 1.849915 15 1 0 1.311041 1.882936 -1.024749 16 1 0 0.237429 2.509054 0.290854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368839 0.000000 3 C 2.412322 1.394444 0.000000 4 C 2.823542 2.410060 1.370974 0.000000 5 C 2.973719 3.145514 2.816334 2.186645 0.000000 6 C 2.231696 2.854509 3.164037 2.943533 1.373226 7 H 2.110225 1.074623 2.124498 3.354932 3.947875 8 H 3.356916 2.124941 1.074476 2.113171 3.490679 9 H 1.070281 2.129099 2.732435 2.659592 2.941931 10 H 1.074051 2.119510 3.377204 3.889800 3.744638 11 H 3.891574 3.376816 2.122322 1.074408 2.637641 12 H 2.656105 2.727289 2.127517 1.071312 2.378250 13 H 3.648709 3.949548 3.469401 2.451245 1.074026 14 H 3.611817 3.422905 2.893609 2.485247 1.071328 15 H 2.505388 3.504447 3.935322 3.560506 2.117780 16 H 2.500380 2.956497 3.495657 3.632541 2.126070 6 7 8 9 10 6 C 0.000000 7 H 3.545765 0.000000 8 H 3.972568 2.409403 0.000000 9 H 2.379476 3.050588 3.791116 0.000000 10 H 2.692296 2.425315 4.221984 1.806153 0.000000 11 H 3.710592 4.222645 2.430799 3.694718 4.952480 12 H 2.900433 3.786315 3.050153 2.095800 3.691860 13 H 2.119928 4.857229 4.174537 3.309639 4.452109 14 H 2.121798 4.039960 3.245594 3.791379 4.365876 15 H 1.073835 4.246477 4.853916 2.329737 2.765435 16 H 1.070812 3.333866 4.136977 3.018734 2.659478 11 12 13 14 15 11 H 0.000000 12 H 1.805492 0.000000 13 H 2.657132 2.356089 0.000000 14 H 2.662915 3.048548 1.806635 0.000000 15 H 4.350019 3.193366 2.429965 3.039208 0.000000 16 H 4.396509 3.779538 3.033743 2.449747 1.809828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485468 1.408986 0.475876 2 6 0 1.326864 0.650952 -0.292991 3 6 0 1.275774 -0.742458 -0.276455 4 6 0 0.366799 -1.411945 0.501442 5 6 0 -1.538751 -0.645407 -0.248702 6 6 0 -1.525449 0.727238 -0.211076 7 1 0 1.890335 1.128491 -1.073549 8 1 0 1.800153 -1.279062 -1.045598 9 1 0 0.157238 1.069124 1.436219 10 1 0 0.448536 2.473584 0.338574 11 1 0 0.249351 -2.474570 0.394734 12 1 0 0.074750 -1.024951 1.456770 13 1 0 -2.074448 -1.190825 0.505672 14 1 0 -1.440071 -1.155611 -1.185557 15 1 0 -2.010880 1.236468 0.600197 16 1 0 -1.439191 1.293149 -1.116031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4634812 3.6065004 2.3457156 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.4716199042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603004206 A.U. after 12 cycles Convg = 0.3587D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169656 0.001790837 -0.001286866 2 6 0.000219687 -0.000102698 0.000678376 3 6 -0.000446327 0.001165193 -0.000406791 4 6 0.001042975 -0.000328251 0.000339987 5 6 0.002604181 0.001316384 0.001895558 6 6 -0.002565821 -0.000240379 -0.001822900 7 1 0.000021011 0.000179671 -0.000196040 8 1 0.000264411 0.000108581 -0.000026327 9 1 0.000071911 -0.000639751 0.000180070 10 1 -0.000020341 -0.000446445 -0.000324495 11 1 -0.000014920 -0.000755355 0.000145251 12 1 -0.000048796 0.000290935 0.000149449 13 1 -0.000006188 -0.001052145 0.000073610 14 1 -0.000368524 -0.000264841 0.000049660 15 1 -0.000576423 -0.000042495 -0.000165938 16 1 -0.000346491 -0.000979240 0.000717398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604181 RMS 0.000858768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003374723 RMS 0.000435065 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02960 0.01119 0.01642 0.01808 0.01907 Eigenvalues --- 0.02188 0.03274 0.04160 0.04404 0.04838 Eigenvalues --- 0.05397 0.05633 0.05834 0.06242 0.07008 Eigenvalues --- 0.07389 0.07687 0.08151 0.08836 0.09230 Eigenvalues --- 0.09915 0.10346 0.10746 0.14937 0.15726 Eigenvalues --- 0.15863 0.16668 0.18509 0.30794 0.32584 Eigenvalues --- 0.34517 0.35801 0.36015 0.36021 0.36247 Eigenvalues --- 0.36256 0.37134 0.37229 0.37231 0.37244 Eigenvalues --- 0.39184 0.435771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D31 D28 D25 1 0.37732 0.33529 -0.25522 -0.21294 -0.21060 D1 D2 D13 D17 D37 1 -0.19503 -0.18681 0.17038 0.16899 0.16855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03294 -0.07826 0.00000 -0.02960 2 R2 -0.01553 0.00087 0.00098 0.01119 3 R3 -0.00853 0.00070 0.00028 0.01642 4 R4 -0.05110 0.09532 0.00014 0.01808 5 R5 -0.01083 -0.00001 0.00008 0.01907 6 R6 0.04099 -0.08377 0.00003 0.02188 7 R7 -0.01092 -0.00023 -0.00005 0.03274 8 R8 -0.00937 0.33529 0.00000 0.04160 9 R9 -0.00830 0.00080 -0.00027 0.04404 10 R10 -0.00823 -0.00298 0.00016 0.04838 11 R11 0.24725 0.11740 -0.00021 0.05397 12 R12 0.01987 -0.07796 0.00016 0.05633 13 R13 0.27772 0.07236 -0.00007 0.05834 14 R14 0.00249 0.00010 0.00013 0.06242 15 R15 0.00290 0.00325 0.00010 0.07008 16 R16 0.19819 0.11685 -0.00006 0.07389 17 R17 0.00238 -0.00026 -0.00041 0.07687 18 R18 0.00050 -0.00090 -0.00016 0.08151 19 R19 -0.06217 0.37732 -0.00006 0.08836 20 A1 -0.05592 0.00846 0.00041 0.09230 21 A2 -0.00947 0.02854 -0.00048 0.09915 22 A3 -0.00149 0.02035 0.00004 0.10346 23 A4 -0.04231 0.01666 -0.00057 0.10746 24 A5 0.00636 -0.00658 -0.00084 0.14937 25 A6 0.02181 -0.00824 -0.00043 0.15726 26 A7 -0.03719 0.01050 -0.00211 0.15863 27 A8 0.01783 -0.00638 0.00117 0.16668 28 A9 0.00270 -0.00363 0.00040 0.18509 29 A10 0.08472 -0.01141 -0.00053 0.30794 30 A11 -0.01473 0.03594 0.00029 0.32584 31 A12 -0.04950 -0.00245 0.00096 0.34517 32 A13 0.08099 0.01272 0.00212 0.35801 33 A14 -0.07257 -0.00144 0.00002 0.36015 34 A15 -0.00839 0.02133 -0.00024 0.36021 35 A16 -0.04827 -0.00164 0.00012 0.36247 36 A17 0.13029 -0.13121 0.00018 0.36256 37 A18 -0.04101 0.01524 -0.00083 0.37134 38 A19 0.07217 -0.06128 0.00008 0.37229 39 A20 -0.05017 0.03398 0.00013 0.37231 40 A21 -0.00987 0.04473 0.00015 0.37244 41 A22 -0.01509 0.02534 0.00213 0.39184 42 A23 0.11162 -0.05369 0.00125 0.43577 43 A24 0.11730 -0.11861 0.000001000.00000 44 A25 -0.05732 -0.00224 0.000001000.00000 45 A26 0.01132 -0.06033 0.000001000.00000 46 A27 -0.03098 0.05404 0.000001000.00000 47 A28 0.01593 -0.00343 0.000001000.00000 48 A29 0.06210 0.01237 0.000001000.00000 49 A30 0.08560 -0.07696 0.000001000.00000 50 A31 -0.06555 0.01975 0.000001000.00000 51 A32 -0.11818 0.13549 0.000001000.00000 52 A33 0.10842 -0.03556 0.000001000.00000 53 A34 0.13737 -0.11698 0.000001000.00000 54 A35 -0.08573 0.00730 0.000001000.00000 55 A36 0.15571 -0.12158 0.000001000.00000 56 A37 0.14297 -0.10501 0.000001000.00000 57 A38 -0.00873 -0.03293 0.000001000.00000 58 A39 0.06665 -0.04491 0.000001000.00000 59 A40 0.11845 -0.08001 0.000001000.00000 60 D1 0.24605 -0.19503 0.000001000.00000 61 D2 0.17717 -0.18681 0.000001000.00000 62 D3 0.06323 -0.03359 0.000001000.00000 63 D4 -0.00565 -0.02536 0.000001000.00000 64 D5 -0.20752 0.11108 0.000001000.00000 65 D6 -0.03247 -0.04470 0.000001000.00000 66 D7 0.01035 -0.01103 0.000001000.00000 67 D8 -0.06710 -0.00931 0.000001000.00000 68 D9 0.08056 -0.01937 0.000001000.00000 69 D10 0.00311 -0.01765 0.000001000.00000 70 D11 -0.02487 0.01816 0.000001000.00000 71 D12 -0.06194 0.02521 0.000001000.00000 72 D13 -0.24911 0.17038 0.000001000.00000 73 D14 -0.05231 0.01864 0.000001000.00000 74 D15 0.05124 0.01678 0.000001000.00000 75 D16 0.01417 0.02383 0.000001000.00000 76 D17 -0.17300 0.16899 0.000001000.00000 77 D18 0.02381 0.01726 0.000001000.00000 78 D19 -0.05571 0.06558 0.000001000.00000 79 D20 -0.06591 0.03939 0.000001000.00000 80 D21 -0.04476 0.03122 0.000001000.00000 81 D22 -0.05495 0.00503 0.000001000.00000 82 D23 0.07744 -0.04975 0.000001000.00000 83 D24 0.00157 -0.03419 0.000001000.00000 84 D25 0.21476 -0.21060 0.000001000.00000 85 D26 0.03517 -0.05209 0.000001000.00000 86 D27 -0.04071 -0.03652 0.000001000.00000 87 D28 0.17248 -0.21294 0.000001000.00000 88 D29 0.13569 -0.09437 0.000001000.00000 89 D30 0.05981 -0.07880 0.000001000.00000 90 D31 0.27300 -0.25522 0.000001000.00000 91 D32 -0.06741 0.05949 0.000001000.00000 92 D33 -0.14328 0.07505 0.000001000.00000 93 D34 0.06991 -0.10136 0.000001000.00000 94 D35 -0.03149 0.06184 0.000001000.00000 95 D36 -0.06349 0.13236 0.000001000.00000 96 D37 -0.11979 0.16855 0.000001000.00000 97 D38 0.02948 -0.03621 0.000001000.00000 98 D39 -0.03940 -0.02798 0.000001000.00000 99 D40 -0.05738 0.07720 0.000001000.00000 100 D41 -0.06516 0.10883 0.000001000.00000 101 D42 -0.12257 0.12305 0.000001000.00000 102 D43 -0.02844 0.09178 0.000001000.00000 103 D44 -0.03622 0.12341 0.000001000.00000 104 D45 -0.09363 0.13763 0.000001000.00000 105 D46 -0.05686 0.09638 0.000001000.00000 106 D47 -0.06464 0.12801 0.000001000.00000 107 D48 -0.12204 0.14223 0.000001000.00000 108 D49 -0.01914 0.05003 0.000001000.00000 109 D50 -0.00819 0.01567 0.000001000.00000 110 D51 -0.06742 0.03592 0.000001000.00000 111 D52 -0.07761 0.00974 0.000001000.00000 112 D53 -0.03085 0.02037 0.000001000.00000 113 D54 0.06384 -0.08569 0.000001000.00000 114 D55 0.12208 -0.13031 0.000001000.00000 115 D56 -0.08101 0.02355 0.000001000.00000 RFO step: Lambda0=7.026154485D-11 Lambda=-1.81682105D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00901846 RMS(Int)= 0.00005129 Iteration 2 RMS(Cart)= 0.00005183 RMS(Int)= 0.00002588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58673 0.00057 0.00000 0.00288 0.00289 2.58962 R2 2.02254 0.00000 0.00000 0.00064 0.00071 2.02325 R3 2.02966 0.00013 0.00000 0.00063 0.00063 2.03029 R4 2.63512 0.00036 0.00000 0.00078 0.00079 2.63591 R5 2.03074 -0.00009 0.00000 -0.00041 -0.00041 2.03034 R6 2.59077 0.00008 0.00000 -0.00019 -0.00019 2.59058 R7 2.03047 -0.00006 0.00000 -0.00023 -0.00023 2.03023 R8 4.13216 -0.00010 0.00000 0.01250 0.01252 4.14468 R9 2.03034 0.00000 0.00000 -0.00003 -0.00003 2.03030 R10 2.02449 -0.00022 0.00000 -0.00003 -0.00003 2.02446 R11 4.69644 -0.00010 0.00000 0.03352 0.03353 4.72997 R12 2.59502 0.00337 0.00000 0.01520 0.01520 2.61022 R13 4.49424 0.00010 0.00000 0.03580 0.03579 4.53003 R14 2.02962 0.00004 0.00000 0.00028 0.00028 2.02990 R15 2.02452 -0.00005 0.00000 0.00116 0.00115 2.02566 R16 4.49656 0.00002 0.00000 0.02633 0.02629 4.52285 R17 2.02925 0.00007 0.00000 0.00033 0.00033 2.02958 R18 2.02354 -0.00001 0.00000 0.00006 0.00006 2.02361 R19 4.21730 -0.00132 0.00000 -0.01582 -0.01583 4.20147 A1 2.11373 -0.00016 0.00000 -0.00259 -0.00259 2.11114 A2 2.09236 0.00027 0.00000 -0.00070 -0.00071 2.09165 A3 2.00304 -0.00013 0.00000 -0.00291 -0.00303 2.00001 A4 2.12256 0.00044 0.00000 0.00131 0.00127 2.12383 A5 2.07625 -0.00042 0.00000 -0.00328 -0.00327 2.07298 A6 2.06221 0.00000 0.00000 0.00047 0.00048 2.06269 A7 2.11646 0.00064 0.00000 0.00196 0.00193 2.11839 A8 2.06311 0.00002 0.00000 0.00183 0.00184 2.06496 A9 2.07814 -0.00060 0.00000 -0.00356 -0.00354 2.07460 A10 1.78436 -0.00088 0.00000 -0.01594 -0.01596 1.76840 A11 2.09335 0.00010 0.00000 -0.00001 -0.00002 2.09333 A12 2.10635 0.00001 0.00000 -0.00011 -0.00006 2.10629 A13 1.61732 -0.00080 0.00000 -0.01707 -0.01706 1.60026 A14 1.78992 0.00058 0.00000 0.00236 0.00234 1.79226 A15 1.99988 -0.00003 0.00000 0.00094 0.00090 2.00078 A16 1.52590 0.00054 0.00000 0.00565 0.00563 1.53152 A17 1.94965 0.00015 0.00000 0.01051 0.01050 1.96015 A18 1.90982 -0.00013 0.00000 -0.00451 -0.00452 1.90530 A19 1.58648 -0.00023 0.00000 -0.00646 -0.00645 1.58002 A20 1.70450 -0.00001 0.00000 -0.00544 -0.00543 1.69907 A21 2.08656 0.00025 0.00000 0.00305 0.00304 2.08960 A22 2.09336 -0.00015 0.00000 -0.00397 -0.00399 2.08937 A23 1.32190 -0.00020 0.00000 -0.00126 -0.00125 1.32065 A24 2.08129 -0.00005 0.00000 0.00934 0.00933 2.09062 A25 2.00239 0.00007 0.00000 0.00055 0.00058 2.00296 A26 1.74106 0.00018 0.00000 0.00336 0.00336 1.74442 A27 2.08327 0.00030 0.00000 0.00434 0.00436 2.08763 A28 2.10121 -0.00013 0.00000 -0.00239 -0.00240 2.09881 A29 1.29587 -0.00017 0.00000 -0.00003 0.00000 1.29586 A30 2.03999 -0.00026 0.00000 -0.00254 -0.00257 2.03742 A31 2.00895 -0.00001 0.00000 -0.00173 -0.00173 2.00722 A32 1.20394 -0.00066 0.00000 -0.01959 -0.01956 1.18438 A33 1.78421 -0.00070 0.00000 -0.00767 -0.00771 1.77651 A34 1.47350 0.00063 0.00000 0.02132 0.02137 1.49486 A35 1.80541 0.00013 0.00000 0.00270 0.00269 1.80810 A36 1.51248 0.00015 0.00000 0.01326 0.01327 1.52575 A37 1.62360 0.00001 0.00000 0.01219 0.01221 1.63581 A38 1.89918 0.00018 0.00000 0.00316 0.00313 1.90232 A39 1.60072 -0.00024 0.00000 -0.00291 -0.00294 1.59777 A40 1.59691 -0.00031 0.00000 -0.00131 -0.00126 1.59565 D1 0.57972 -0.00009 0.00000 0.01357 0.01357 0.59329 D2 -2.79074 0.00003 0.00000 0.00600 0.00601 -2.78473 D3 -2.98684 -0.00018 0.00000 -0.00405 -0.00405 -2.99089 D4 -0.07411 -0.00006 0.00000 -0.01162 -0.01162 -0.08572 D5 -1.76160 0.00044 0.00000 -0.00369 -0.00366 -1.76527 D6 1.78462 0.00043 0.00000 0.01258 0.01257 1.79719 D7 0.01370 -0.00003 0.00000 -0.00789 -0.00790 0.00580 D8 2.91248 0.00014 0.00000 -0.00728 -0.00729 2.90519 D9 -2.90080 -0.00010 0.00000 0.00010 0.00009 -2.90071 D10 -0.00202 0.00007 0.00000 0.00071 0.00071 -0.00131 D11 1.02669 0.00022 0.00000 0.01292 0.01291 1.03959 D12 2.98900 0.00036 0.00000 0.00451 0.00452 2.99353 D13 -0.60349 0.00057 0.00000 0.00685 0.00685 -0.59665 D14 1.44324 0.00020 0.00000 0.00780 0.00784 1.45109 D15 -1.87005 -0.00004 0.00000 0.01157 0.01155 -1.85850 D16 0.09227 0.00011 0.00000 0.00316 0.00317 0.09543 D17 2.78296 0.00031 0.00000 0.00551 0.00549 2.78845 D18 -1.45349 -0.00006 0.00000 0.00645 0.00649 -1.44701 D19 -0.93205 0.00021 0.00000 -0.00960 -0.00953 -0.94158 D20 -3.05974 0.00007 0.00000 -0.00910 -0.00907 -3.06882 D21 -3.11119 0.00022 0.00000 -0.00385 -0.00382 -3.11500 D22 1.04430 0.00008 0.00000 -0.00335 -0.00336 1.04095 D23 -0.38975 -0.00006 0.00000 0.00543 0.00548 -0.38428 D24 -1.73941 0.00003 0.00000 0.00344 0.00344 -1.73598 D25 1.86609 -0.00034 0.00000 0.00332 0.00332 1.86941 D26 0.04211 -0.00008 0.00000 0.00027 0.00031 0.04242 D27 -1.30755 0.00001 0.00000 -0.00173 -0.00173 -1.30928 D28 2.29795 -0.00036 0.00000 -0.00184 -0.00184 2.29611 D29 1.40187 -0.00031 0.00000 -0.00413 -0.00409 1.39778 D30 0.05221 -0.00023 0.00000 -0.00612 -0.00613 0.04609 D31 -2.62547 -0.00060 0.00000 -0.00623 -0.00624 -2.63171 D32 -2.23155 0.00010 0.00000 -0.00480 -0.00476 -2.23631 D33 2.70198 0.00019 0.00000 -0.00680 -0.00680 2.69518 D34 0.02429 -0.00018 0.00000 -0.00691 -0.00691 0.01738 D35 1.96882 0.00003 0.00000 0.00144 0.00143 1.97025 D36 -2.25604 0.00028 0.00000 0.00519 0.00520 -2.25083 D37 -0.32635 0.00022 0.00000 0.00352 0.00354 -0.32280 D38 -1.00576 -0.00039 0.00000 -0.00655 -0.00657 -1.01232 D39 1.90697 -0.00026 0.00000 -0.01412 -0.01413 1.89284 D40 0.81974 -0.00012 0.00000 0.00174 0.00173 0.82147 D41 2.94731 0.00014 0.00000 0.00601 0.00600 2.95331 D42 -1.32569 0.00011 0.00000 0.00410 0.00409 -1.32160 D43 -1.28625 -0.00007 0.00000 0.00037 0.00039 -1.28586 D44 0.84132 0.00020 0.00000 0.00464 0.00466 0.84598 D45 2.85150 0.00016 0.00000 0.00273 0.00275 2.85425 D46 3.00431 -0.00007 0.00000 -0.00129 -0.00132 3.00299 D47 -1.15130 0.00020 0.00000 0.00298 0.00294 -1.14836 D48 0.85888 0.00016 0.00000 0.00107 0.00103 0.85991 D49 1.21944 0.00001 0.00000 -0.00974 -0.00969 1.20975 D50 -0.95970 0.00002 0.00000 -0.00399 -0.00398 -0.96368 D51 1.17441 0.00020 0.00000 -0.00779 -0.00781 1.16661 D52 -0.95329 0.00006 0.00000 -0.00729 -0.00734 -0.96063 D53 -2.95729 0.00000 0.00000 -0.00793 -0.00797 -2.96525 D54 0.06136 -0.00001 0.00000 0.00398 0.00395 0.06531 D55 1.85299 -0.00026 0.00000 -0.00558 -0.00561 1.84738 D56 -1.78043 0.00015 0.00000 -0.00625 -0.00628 -1.78671 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.035946 0.001800 NO RMS Displacement 0.009033 0.001200 NO Predicted change in Energy=-9.177967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085277 0.021057 0.107333 2 6 0 -0.023807 -0.186330 1.457517 3 6 0 1.097588 -0.221933 2.286277 4 6 0 2.361188 -0.043742 1.785414 5 6 0 2.197117 1.958474 0.905278 6 6 0 1.127201 1.983679 0.032039 7 1 0 -0.991751 -0.105065 1.916683 8 1 0 0.948044 -0.165474 3.348673 9 1 0 0.924779 -0.353666 -0.441414 10 1 0 -0.798564 0.181545 -0.482049 11 1 0 3.194012 0.060793 2.456080 12 1 0 2.616954 -0.399650 0.807872 13 1 0 3.197061 1.882088 0.520401 14 1 0 2.118197 2.446414 1.856451 15 1 0 1.300900 1.883803 -1.023114 16 1 0 0.227703 2.501467 0.295691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370367 0.000000 3 C 2.414874 1.394861 0.000000 4 C 2.828415 2.411649 1.370876 0.000000 5 C 2.974923 3.136504 2.805405 2.193270 0.000000 6 C 2.223322 2.840026 3.153917 2.950845 1.381267 7 H 2.109418 1.074408 2.124993 3.356068 3.930650 8 H 3.359382 2.126359 1.074353 2.110822 3.470089 9 H 1.070656 2.129261 2.736332 2.667974 2.962839 10 H 1.074384 2.120730 3.379617 3.895661 3.749167 11 H 3.896463 3.378248 2.122207 1.074390 2.645748 12 H 2.660289 2.727850 2.127379 1.071296 2.397186 13 H 3.649282 3.940879 3.457313 2.451074 1.074176 14 H 3.615873 3.417407 2.889026 2.502992 1.071935 15 H 2.495090 3.491967 3.927790 3.567558 2.127786 16 H 2.491625 2.938937 3.483682 3.639935 2.131907 6 7 8 9 10 6 C 0.000000 7 H 3.522030 0.000000 8 H 3.956136 2.411856 0.000000 9 H 2.393390 3.048853 3.794827 0.000000 10 H 2.687107 2.423505 4.224392 1.804997 0.000000 11 H 3.720910 4.223632 2.427404 3.703601 4.958613 12 H 2.915740 3.786687 3.048896 2.103874 3.696951 13 H 2.129116 4.841955 4.153276 3.329707 4.456654 14 H 2.127128 4.023115 3.227683 3.813775 4.371007 15 H 1.074008 4.225429 4.841132 2.342245 2.756480 16 H 1.070847 3.302831 4.117300 3.030020 2.653326 11 12 13 14 15 11 H 0.000000 12 H 1.805988 0.000000 13 H 2.657815 2.371812 0.000000 14 H 2.684794 3.073818 1.807606 0.000000 15 H 4.360278 3.209154 2.444967 3.045718 0.000000 16 H 4.407171 3.793063 3.041580 2.452136 1.809007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472679 1.413948 0.479148 2 6 0 1.312995 0.661281 -0.298841 3 6 0 1.273265 -0.732930 -0.283476 4 6 0 0.384363 -1.412938 0.508195 5 6 0 -1.531009 -0.660443 -0.250444 6 6 0 -1.524947 0.720139 -0.207352 7 1 0 1.858652 1.144706 -1.088089 8 1 0 1.788251 -1.265973 -1.061222 9 1 0 0.167279 1.074716 1.447629 10 1 0 0.430136 2.479014 0.344512 11 1 0 0.278083 -2.476917 0.403461 12 1 0 0.100647 -1.028015 1.466847 13 1 0 -2.058665 -1.214544 0.503482 14 1 0 -1.435123 -1.163025 -1.192389 15 1 0 -2.012338 1.227922 0.603882 16 1 0 -1.440997 1.287769 -1.111488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4338035 3.6242321 2.3525470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.3874399358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603044450 A.U. after 12 cycles Convg = 0.3052D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993398 0.001716414 -0.000690088 2 6 0.000949205 0.000046119 0.001768790 3 6 -0.002316817 0.000092122 -0.000838907 4 6 0.000697345 0.001976216 -0.000317213 5 6 -0.001766610 -0.000190774 -0.002310065 6 6 0.001648458 -0.001901617 0.001680919 7 1 -0.000061349 -0.000023914 0.000161801 8 1 -0.000188992 -0.000174780 0.000044242 9 1 0.000434342 0.000086176 0.000180743 10 1 0.000082197 -0.000116460 -0.000036430 11 1 -0.000046131 -0.000617146 0.000108916 12 1 0.000039127 0.000742160 -0.000132062 13 1 -0.000395669 -0.000427044 -0.000447243 14 1 -0.000316719 -0.001025151 -0.000103490 15 1 0.000185861 0.000215852 0.000159799 16 1 0.000062355 -0.000398172 0.000770290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316817 RMS 0.000919046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003623976 RMS 0.000472028 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03114 0.01217 0.01637 0.01805 0.01909 Eigenvalues --- 0.02205 0.03294 0.04172 0.04415 0.04861 Eigenvalues --- 0.05411 0.05612 0.05839 0.06323 0.07009 Eigenvalues --- 0.07341 0.07665 0.08110 0.08783 0.09222 Eigenvalues --- 0.09770 0.10361 0.10825 0.14762 0.15435 Eigenvalues --- 0.15752 0.16619 0.18464 0.30745 0.32611 Eigenvalues --- 0.34503 0.36012 0.36015 0.36177 0.36248 Eigenvalues --- 0.36266 0.37187 0.37229 0.37235 0.37257 Eigenvalues --- 0.39274 0.442361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D31 D1 D25 1 0.39733 0.30468 -0.24548 -0.22040 -0.21643 D28 D2 A32 D13 D17 1 -0.20739 -0.19576 0.16851 0.16309 0.15719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03370 -0.08160 -0.00060 -0.03114 2 R2 -0.01441 -0.00244 -0.00009 0.01217 3 R3 -0.00820 0.00051 0.00000 0.01637 4 R4 -0.05020 0.10063 0.00003 0.01805 5 R5 -0.01079 -0.00042 0.00007 0.01909 6 R6 0.04069 -0.08629 -0.00013 0.02205 7 R7 -0.01083 -0.00047 0.00016 0.03294 8 R8 -0.00652 0.30468 0.00018 0.04172 9 R9 -0.00819 0.00095 -0.00021 0.04415 10 R10 -0.00794 -0.00536 0.00022 0.04861 11 R11 0.25302 0.04652 0.00004 0.05411 12 R12 0.02494 -0.06756 0.00020 0.05612 13 R13 0.28389 0.00074 -0.00003 0.05839 14 R14 0.00253 0.00054 -0.00018 0.06323 15 R15 0.00350 0.00081 0.00014 0.07009 16 R16 0.20237 0.06430 0.00003 0.07341 17 R17 0.00243 0.00019 0.00001 0.07665 18 R18 0.00051 -0.00098 -0.00021 0.08110 19 R19 -0.06775 0.39733 -0.00029 0.08783 20 A1 -0.05785 0.01246 0.00085 0.09222 21 A2 -0.01052 0.03313 -0.00041 0.09770 22 A3 -0.00279 0.02557 -0.00038 0.10361 23 A4 -0.04113 0.02226 -0.00159 0.10825 24 A5 0.00494 -0.00794 -0.00059 0.14762 25 A6 0.02132 -0.00903 -0.00053 0.15435 26 A7 -0.03572 0.01442 0.00021 0.15752 27 A8 0.01803 -0.00757 0.00006 0.16619 28 A9 0.00150 -0.00537 0.00010 0.18464 29 A10 0.07798 0.01085 0.00030 0.30745 30 A11 -0.01501 0.03594 -0.00058 0.32611 31 A12 -0.04818 -0.00181 -0.00038 0.34503 32 A13 0.07435 0.03747 -0.00035 0.36012 33 A14 -0.07055 0.00044 -0.00006 0.36015 34 A15 -0.00803 0.01959 -0.00182 0.36177 35 A16 -0.04552 -0.00806 0.00019 0.36248 36 A17 0.13209 -0.14887 -0.00072 0.36266 37 A18 -0.04192 0.02377 0.00079 0.37187 38 A19 0.06929 -0.05252 0.00000 0.37229 39 A20 -0.05095 0.04530 0.00025 0.37235 40 A21 -0.00896 0.04347 -0.00066 0.37257 41 A22 -0.01610 0.03252 -0.00098 0.39274 42 A23 0.10977 -0.05523 -0.00374 0.44236 43 A24 0.11858 -0.13700 0.000001000.00000 44 A25 -0.05649 -0.00519 0.000001000.00000 45 A26 0.01322 -0.06275 0.000001000.00000 46 A27 -0.03010 0.05047 0.000001000.00000 47 A28 0.01562 0.00281 0.000001000.00000 48 A29 0.06058 0.00609 0.000001000.00000 49 A30 0.08352 -0.07508 0.000001000.00000 50 A31 -0.06515 0.01859 0.000001000.00000 51 A32 -0.12282 0.16851 0.000001000.00000 52 A33 0.10435 -0.02795 0.000001000.00000 53 A34 0.14323 -0.15495 0.000001000.00000 54 A35 -0.08329 0.00848 0.000001000.00000 55 A36 0.15832 -0.14576 0.000001000.00000 56 A37 0.14522 -0.12948 0.000001000.00000 57 A38 -0.00727 -0.03688 0.000001000.00000 58 A39 0.06425 -0.04392 0.000001000.00000 59 A40 0.11735 -0.08076 0.000001000.00000 60 D1 0.24786 -0.22040 0.000001000.00000 61 D2 0.17788 -0.19576 0.000001000.00000 62 D3 0.06173 -0.02843 0.000001000.00000 63 D4 -0.00824 -0.00379 0.000001000.00000 64 D5 -0.20485 0.12453 0.000001000.00000 65 D6 -0.02694 -0.06004 0.000001000.00000 66 D7 0.00770 0.00104 0.000001000.00000 67 D8 -0.06824 0.00718 0.000001000.00000 68 D9 0.07935 -0.02357 0.000001000.00000 69 D10 0.00341 -0.01743 0.000001000.00000 70 D11 -0.02048 -0.00379 0.000001000.00000 71 D12 -0.05981 0.02047 0.000001000.00000 72 D13 -0.24428 0.16309 0.000001000.00000 73 D14 -0.04986 0.00774 0.000001000.00000 74 D15 0.05368 -0.00969 0.000001000.00000 75 D16 0.01435 0.01457 0.000001000.00000 76 D17 -0.17012 0.15719 0.000001000.00000 77 D18 0.02430 0.00184 0.000001000.00000 78 D19 -0.05797 0.08594 0.000001000.00000 79 D20 -0.06751 0.05527 0.000001000.00000 80 D21 -0.04545 0.04179 0.000001000.00000 81 D22 -0.05498 0.01112 0.000001000.00000 82 D23 0.07902 -0.06067 0.000001000.00000 83 D24 0.00368 -0.03628 0.000001000.00000 84 D25 0.21481 -0.21643 0.000001000.00000 85 D26 0.03552 -0.05164 0.000001000.00000 86 D27 -0.03983 -0.02725 0.000001000.00000 87 D28 0.17131 -0.20739 0.000001000.00000 88 D29 0.13352 -0.08973 0.000001000.00000 89 D30 0.05817 -0.06534 0.000001000.00000 90 D31 0.26931 -0.24548 0.000001000.00000 91 D32 -0.06725 0.06962 0.000001000.00000 92 D33 -0.14259 0.09401 0.000001000.00000 93 D34 0.06854 -0.08613 0.000001000.00000 94 D35 -0.03139 0.05476 0.000001000.00000 95 D36 -0.06278 0.12173 0.000001000.00000 96 D37 -0.11935 0.15378 0.000001000.00000 97 D38 0.02750 -0.02211 0.000001000.00000 98 D39 -0.04247 0.00253 0.000001000.00000 99 D40 -0.05591 0.06583 0.000001000.00000 100 D41 -0.06320 0.09290 0.000001000.00000 101 D42 -0.12099 0.10641 0.000001000.00000 102 D43 -0.02878 0.08470 0.000001000.00000 103 D44 -0.03607 0.11177 0.000001000.00000 104 D45 -0.09387 0.12528 0.000001000.00000 105 D46 -0.05687 0.09396 0.000001000.00000 106 D47 -0.06416 0.12103 0.000001000.00000 107 D48 -0.12196 0.13454 0.000001000.00000 108 D49 -0.02198 0.06970 0.000001000.00000 109 D50 -0.00945 0.02555 0.000001000.00000 110 D51 -0.06936 0.05476 0.000001000.00000 111 D52 -0.07889 0.02409 0.000001000.00000 112 D53 -0.03336 0.03852 0.000001000.00000 113 D54 0.06444 -0.09109 0.000001000.00000 114 D55 0.11894 -0.12014 0.000001000.00000 115 D56 -0.08183 0.03921 0.000001000.00000 RFO step: Lambda0=1.152856827D-05 Lambda=-9.69543168D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278447 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58962 0.00055 0.00000 -0.00072 -0.00071 2.58890 R2 2.02325 0.00036 0.00000 0.00017 0.00018 2.02343 R3 2.03029 -0.00007 0.00000 -0.00016 -0.00016 2.03014 R4 2.63591 -0.00223 0.00000 -0.00176 -0.00176 2.63415 R5 2.03034 0.00012 0.00000 0.00028 0.00028 2.03062 R6 2.59058 0.00097 0.00000 0.00037 0.00037 2.59095 R7 2.03023 0.00006 0.00000 0.00013 0.00013 2.03036 R8 4.14468 -0.00048 0.00000 0.00180 0.00180 4.14648 R9 2.03030 -0.00003 0.00000 -0.00004 -0.00004 2.03027 R10 2.02446 0.00018 0.00000 0.00020 0.00020 2.02465 R11 4.72997 -0.00077 0.00000 -0.00866 -0.00867 4.72130 R12 2.61022 -0.00362 0.00000 -0.01011 -0.01011 2.60011 R13 4.53003 -0.00065 0.00000 -0.00842 -0.00842 4.52160 R14 2.02990 -0.00018 0.00000 -0.00043 -0.00043 2.02947 R15 2.02566 -0.00006 0.00000 -0.00050 -0.00050 2.02516 R16 4.52285 -0.00069 0.00000 -0.00695 -0.00695 4.51590 R17 2.02958 -0.00015 0.00000 -0.00035 -0.00035 2.02924 R18 2.02361 -0.00006 0.00000 -0.00019 -0.00019 2.02342 R19 4.20147 -0.00119 0.00000 -0.00094 -0.00094 4.20053 A1 2.11114 0.00013 0.00000 0.00040 0.00040 2.11154 A2 2.09165 -0.00019 0.00000 -0.00062 -0.00063 2.09102 A3 2.00001 -0.00001 0.00000 0.00075 0.00075 2.00076 A4 2.12383 -0.00037 0.00000 -0.00177 -0.00176 2.12206 A5 2.07298 0.00032 0.00000 0.00166 0.00166 2.07464 A6 2.06269 0.00004 0.00000 0.00049 0.00049 2.06318 A7 2.11839 -0.00021 0.00000 -0.00085 -0.00085 2.11754 A8 2.06496 -0.00008 0.00000 -0.00028 -0.00028 2.06468 A9 2.07460 0.00029 0.00000 0.00170 0.00170 2.07630 A10 1.76840 -0.00008 0.00000 0.00120 0.00120 1.76960 A11 2.09333 -0.00017 0.00000 0.00000 -0.00001 2.09333 A12 2.10629 0.00013 0.00000 0.00024 0.00023 2.10652 A13 1.60026 -0.00016 0.00000 0.00088 0.00088 1.60115 A14 1.79226 0.00042 0.00000 0.00333 0.00333 1.79559 A15 2.00078 -0.00002 0.00000 0.00005 0.00006 2.00084 A16 1.53152 0.00038 0.00000 0.00306 0.00306 1.53458 A17 1.96015 -0.00009 0.00000 -0.00450 -0.00451 1.95565 A18 1.90530 0.00006 0.00000 0.00011 0.00011 1.90540 A19 1.58002 0.00009 0.00000 -0.00033 -0.00033 1.57969 A20 1.69907 -0.00002 0.00000 0.00032 0.00032 1.69939 A21 2.08960 -0.00031 0.00000 -0.00072 -0.00072 2.08888 A22 2.08937 0.00005 0.00000 0.00048 0.00047 2.08984 A23 1.32065 -0.00007 0.00000 -0.00171 -0.00171 1.31894 A24 2.09062 -0.00006 0.00000 -0.00477 -0.00478 2.08585 A25 2.00296 0.00029 0.00000 0.00318 0.00317 2.00613 A26 1.74442 0.00014 0.00000 -0.00147 -0.00147 1.74295 A27 2.08763 -0.00027 0.00000 -0.00086 -0.00086 2.08677 A28 2.09881 -0.00003 0.00000 -0.00029 -0.00029 2.09851 A29 1.29586 -0.00005 0.00000 0.00013 0.00013 1.29599 A30 2.03742 -0.00007 0.00000 -0.00098 -0.00099 2.03643 A31 2.00722 0.00026 0.00000 0.00235 0.00235 2.00957 A32 1.18438 -0.00029 0.00000 0.00261 0.00261 1.18699 A33 1.77651 0.00006 0.00000 0.00085 0.00085 1.77736 A34 1.49486 0.00012 0.00000 -0.00329 -0.00329 1.49157 A35 1.80810 0.00000 0.00000 0.00116 0.00116 1.80926 A36 1.52575 -0.00016 0.00000 -0.00546 -0.00546 1.52029 A37 1.63581 -0.00018 0.00000 -0.00567 -0.00567 1.63014 A38 1.90232 0.00032 0.00000 0.00059 0.00059 1.90290 A39 1.59777 0.00007 0.00000 -0.00058 -0.00058 1.59719 A40 1.59565 -0.00027 0.00000 -0.00242 -0.00242 1.59323 D1 0.59329 0.00016 0.00000 -0.00384 -0.00384 0.58945 D2 -2.78473 0.00016 0.00000 -0.00188 -0.00188 -2.78660 D3 -2.99089 -0.00002 0.00000 -0.00231 -0.00230 -2.99320 D4 -0.08572 -0.00001 0.00000 -0.00034 -0.00034 -0.08606 D5 -1.76527 -0.00015 0.00000 0.00095 0.00095 -1.76432 D6 1.79719 0.00006 0.00000 -0.00019 -0.00019 1.79700 D7 0.00580 0.00007 0.00000 0.00007 0.00006 0.00586 D8 2.90519 0.00011 0.00000 0.00302 0.00301 2.90821 D9 -2.90071 0.00003 0.00000 -0.00205 -0.00204 -2.90275 D10 -0.00131 0.00007 0.00000 0.00090 0.00090 -0.00041 D11 1.03959 -0.00018 0.00000 -0.00126 -0.00126 1.03833 D12 2.99353 0.00020 0.00000 0.00370 0.00370 2.99723 D13 -0.59665 0.00002 0.00000 0.00444 0.00444 -0.59221 D14 1.45109 -0.00015 0.00000 -0.00034 -0.00034 1.45075 D15 -1.85850 -0.00018 0.00000 -0.00396 -0.00396 -1.86246 D16 0.09543 0.00020 0.00000 0.00101 0.00100 0.09644 D17 2.78845 0.00003 0.00000 0.00174 0.00174 2.79018 D18 -1.44701 -0.00014 0.00000 -0.00303 -0.00304 -1.45004 D19 -0.94158 -0.00013 0.00000 0.00242 0.00242 -0.93916 D20 -3.06882 0.00015 0.00000 0.00331 0.00332 -3.06550 D21 -3.11500 -0.00008 0.00000 0.00061 0.00060 -3.11440 D22 1.04095 0.00021 0.00000 0.00150 0.00150 1.04244 D23 -0.38428 -0.00016 0.00000 -0.00317 -0.00317 -0.38744 D24 -1.73598 -0.00017 0.00000 -0.00248 -0.00247 -1.73845 D25 1.86941 -0.00014 0.00000 -0.00602 -0.00601 1.86340 D26 0.04242 -0.00007 0.00000 -0.00206 -0.00206 0.04036 D27 -1.30928 -0.00008 0.00000 -0.00137 -0.00137 -1.31064 D28 2.29611 -0.00005 0.00000 -0.00491 -0.00491 2.29120 D29 1.39778 -0.00016 0.00000 -0.00386 -0.00386 1.39393 D30 0.04609 -0.00016 0.00000 -0.00316 -0.00316 0.04292 D31 -2.63171 -0.00014 0.00000 -0.00670 -0.00671 -2.63842 D32 -2.23631 0.00000 0.00000 0.00368 0.00369 -2.23262 D33 2.69518 -0.00001 0.00000 0.00438 0.00438 2.69956 D34 0.01738 0.00002 0.00000 0.00084 0.00084 0.01822 D35 1.97025 0.00033 0.00000 0.00401 0.00401 1.97426 D36 -2.25083 0.00001 0.00000 0.00346 0.00346 -2.24738 D37 -0.32280 0.00029 0.00000 0.00627 0.00627 -0.31654 D38 -1.01232 -0.00006 0.00000 -0.00054 -0.00054 -1.01286 D39 1.89284 -0.00005 0.00000 0.00143 0.00143 1.89427 D40 0.82147 0.00035 0.00000 0.00399 0.00400 0.82547 D41 2.95331 0.00016 0.00000 0.00296 0.00297 2.95627 D42 -1.32160 0.00041 0.00000 0.00520 0.00520 -1.31641 D43 -1.28586 0.00019 0.00000 0.00421 0.00421 -1.28165 D44 0.84598 0.00000 0.00000 0.00318 0.00318 0.84916 D45 2.85425 0.00025 0.00000 0.00541 0.00541 2.85966 D46 3.00299 0.00016 0.00000 0.00417 0.00417 3.00716 D47 -1.14836 -0.00002 0.00000 0.00314 0.00314 -1.14522 D48 0.85991 0.00022 0.00000 0.00537 0.00537 0.86529 D49 1.20975 -0.00015 0.00000 0.00038 0.00038 1.21013 D50 -0.96368 -0.00009 0.00000 -0.00144 -0.00144 -0.96511 D51 1.16661 -0.00004 0.00000 0.00162 0.00162 1.16822 D52 -0.96063 0.00024 0.00000 0.00251 0.00251 -0.95812 D53 -2.96525 -0.00005 0.00000 -0.00043 -0.00042 -2.96567 D54 0.06531 -0.00001 0.00000 -0.00323 -0.00323 0.06209 D55 1.84738 0.00000 0.00000 -0.00392 -0.00392 1.84346 D56 -1.78671 0.00015 0.00000 0.00363 0.00362 -1.78309 Item Value Threshold Converged? Maximum Force 0.003624 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.011974 0.001800 NO RMS Displacement 0.002785 0.001200 NO Predicted change in Energy=-4.274623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087705 0.021633 0.108685 2 6 0 -0.024336 -0.185463 1.458289 3 6 0 1.095948 -0.220767 2.287000 4 6 0 2.359495 -0.042456 1.785511 5 6 0 2.196345 1.959095 0.901326 6 6 0 1.128936 1.984061 0.033478 7 1 0 -0.992970 -0.106081 1.916680 8 1 0 0.945453 -0.166827 3.349460 9 1 0 0.929961 -0.350220 -0.437974 10 1 0 -0.795281 0.180041 -0.482386 11 1 0 3.193007 0.059028 2.455760 12 1 0 2.614060 -0.394974 0.806315 13 1 0 3.194904 1.879887 0.514064 14 1 0 2.118223 2.443325 1.854161 15 1 0 1.301537 1.884146 -1.021665 16 1 0 0.228913 2.499033 0.300428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369989 0.000000 3 C 2.412544 1.393932 0.000000 4 C 2.824337 2.410430 1.371071 0.000000 5 C 2.971262 3.136998 2.807626 2.194222 0.000000 6 C 2.222823 2.840239 3.152891 2.947994 1.375916 7 H 2.110216 1.074558 2.124587 3.355633 3.932889 8 H 3.357658 2.125410 1.074421 2.112089 3.475289 9 H 1.070750 2.129235 2.733093 2.661235 2.954724 10 H 1.074302 2.119946 3.377410 3.891719 3.745600 11 H 3.892692 3.377279 2.122361 1.074372 2.649500 12 H 2.653812 2.725821 2.127779 1.071400 2.392729 13 H 3.643093 3.939636 3.458564 2.451507 1.073949 14 H 3.610302 3.414352 2.886136 2.498406 1.071670 15 H 2.493999 3.491617 3.926855 3.565292 2.122309 16 H 2.488819 2.934501 3.477864 3.633734 2.126829 6 7 8 9 10 6 C 0.000000 7 H 3.523866 0.000000 8 H 3.956732 2.411230 0.000000 9 H 2.389713 3.049863 3.791904 0.000000 10 H 2.687605 2.424142 4.222975 1.805439 0.000000 11 H 3.719353 4.223774 2.429241 3.696289 4.955178 12 H 2.909069 3.785107 3.050228 2.094385 3.689851 13 H 2.123686 4.842487 4.157949 3.318090 4.450165 14 H 2.122381 4.022798 3.228653 3.803912 4.366969 15 H 1.073825 4.226066 4.841490 2.339050 2.755257 16 H 1.070748 3.300286 4.113008 3.025715 2.653205 11 12 13 14 15 11 H 0.000000 12 H 1.806091 0.000000 13 H 2.661900 2.365963 0.000000 14 H 2.683645 3.065906 1.809023 0.000000 15 H 4.359036 3.202907 2.437894 3.041388 0.000000 16 H 4.402832 3.784194 3.037448 2.446770 1.810121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470462 1.411523 0.480226 2 6 0 1.313111 0.662342 -0.297940 3 6 0 1.274704 -0.730985 -0.283462 4 6 0 0.384965 -1.411389 0.507265 5 6 0 -1.531794 -0.658644 -0.250373 6 6 0 -1.525222 0.716641 -0.209213 7 1 0 1.860788 1.147256 -1.085076 8 1 0 1.793531 -1.262900 -1.059520 9 1 0 0.161695 1.068586 1.446437 10 1 0 0.427704 2.476852 0.348421 11 1 0 0.281610 -2.475852 0.404739 12 1 0 0.096741 -1.024718 1.463983 13 1 0 -2.058324 -1.210829 0.505422 14 1 0 -1.430907 -1.162832 -1.190634 15 1 0 -2.013604 1.224782 0.600958 16 1 0 -1.436592 1.282724 -1.113754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465086 3.6228106 2.3551556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5348469409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603096209 A.U. after 11 cycles Convg = 0.3967D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272659 0.000952287 -0.000633602 2 6 0.000151989 0.000098479 0.000712144 3 6 -0.000574040 0.000056278 -0.000324390 4 6 0.000239046 0.000904492 0.000324154 5 6 0.001149101 0.000192449 0.000244396 6 6 -0.001305375 -0.001114168 -0.000788821 7 1 0.000011617 0.000030128 -0.000032339 8 1 0.000057992 -0.000086496 0.000008095 9 1 0.000199195 0.000043359 0.000232323 10 1 0.000107532 -0.000024520 -0.000186498 11 1 -0.000028305 -0.000419107 0.000077633 12 1 0.000020038 0.000625771 0.000119918 13 1 -0.000083360 -0.000363595 -0.000091663 14 1 0.000050677 -0.000780603 -0.000032462 15 1 -0.000189611 0.000233611 -0.000064443 16 1 -0.000079155 -0.000348366 0.000435556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305375 RMS 0.000461937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001081954 RMS 0.000183700 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02548 0.01429 0.01620 0.01750 0.01867 Eigenvalues --- 0.02130 0.02965 0.03739 0.04282 0.04730 Eigenvalues --- 0.05406 0.05503 0.05834 0.06221 0.06754 Eigenvalues --- 0.07186 0.07363 0.07727 0.08180 0.08840 Eigenvalues --- 0.09602 0.10048 0.10443 0.14307 0.15239 Eigenvalues --- 0.15781 0.16594 0.18463 0.30798 0.32604 Eigenvalues --- 0.34549 0.36015 0.36017 0.36245 0.36254 Eigenvalues --- 0.36611 0.37224 0.37229 0.37239 0.37479 Eigenvalues --- 0.39914 0.452811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D31 D25 D1 1 0.29591 0.26752 -0.23963 -0.23082 -0.22457 D28 D2 A36 A17 A24 1 -0.20731 -0.17701 -0.16799 -0.16602 -0.16305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03358 -0.06198 0.00021 -0.02548 2 R2 -0.01453 -0.00392 -0.00041 0.01429 3 R3 -0.00834 0.00058 0.00014 0.01620 4 R4 -0.05136 0.09337 0.00023 0.01750 5 R5 -0.01083 -0.00190 -0.00016 0.01867 6 R6 0.04091 -0.07424 -0.00034 0.02130 7 R7 -0.01091 -0.00085 -0.00055 0.02965 8 R8 -0.00493 0.26752 -0.00051 0.03739 9 R9 -0.00830 0.00026 -0.00014 0.04282 10 R10 -0.00810 -0.01003 0.00022 0.04730 11 R11 0.25411 -0.04320 0.00011 0.05406 12 R12 0.02167 -0.00583 0.00024 0.05503 13 R13 0.28520 -0.07626 -0.00004 0.05834 14 R14 0.00243 0.00000 -0.00034 0.06221 15 R15 0.00324 -0.00600 -0.00061 0.06754 16 R16 0.20315 -0.01166 0.00050 0.07186 17 R17 0.00236 0.00105 0.00018 0.07363 18 R18 0.00046 -0.00063 0.00019 0.07727 19 R19 -0.06762 0.29591 0.00020 0.08180 20 A1 -0.05795 0.00982 0.00012 0.08840 21 A2 -0.01073 0.04084 -0.00017 0.09602 22 A3 -0.00268 0.02387 0.00023 0.10048 23 A4 -0.04216 0.02877 0.00014 0.10443 24 A5 0.00554 -0.01063 -0.00047 0.14307 25 A6 0.02177 -0.00828 -0.00024 0.15239 26 A7 -0.03649 0.02727 -0.00008 0.15781 27 A8 0.01826 -0.01015 0.00008 0.16594 28 A9 0.00218 -0.01680 -0.00003 0.18463 29 A10 0.07933 0.02034 -0.00007 0.30798 30 A11 -0.01508 0.03076 -0.00010 0.32604 31 A12 -0.04823 0.00140 0.00021 0.34549 32 A13 0.07556 0.05657 0.00001 0.36015 33 A14 -0.07040 0.03389 0.00003 0.36017 34 A15 -0.00832 0.01200 -0.00001 0.36245 35 A16 -0.04527 0.01081 -0.00002 0.36254 36 A17 0.13186 -0.16602 -0.00019 0.36611 37 A18 -0.04226 0.02123 -0.00006 0.37224 38 A19 0.06964 -0.03523 -0.00003 0.37229 39 A20 -0.05156 0.05611 -0.00002 0.37239 40 A21 -0.00900 0.04428 -0.00022 0.37479 41 A22 -0.01575 0.03836 0.00106 0.39914 42 A23 0.11028 -0.05539 0.00048 0.45281 43 A24 0.11827 -0.16305 0.000001000.00000 44 A25 -0.05553 -0.00608 0.000001000.00000 45 A26 0.01247 -0.05772 0.000001000.00000 46 A27 -0.03007 0.05075 0.000001000.00000 47 A28 0.01533 -0.00091 0.000001000.00000 48 A29 0.06179 0.01078 0.000001000.00000 49 A30 0.08403 -0.06754 0.000001000.00000 50 A31 -0.06462 0.01367 0.000001000.00000 51 A32 -0.12306 0.15203 0.000001000.00000 52 A33 0.10584 -0.02732 0.000001000.00000 53 A34 0.14342 -0.14654 0.000001000.00000 54 A35 -0.08406 -0.00994 0.000001000.00000 55 A36 0.15794 -0.16799 0.000001000.00000 56 A37 0.14475 -0.15887 0.000001000.00000 57 A38 -0.00738 -0.02437 0.000001000.00000 58 A39 0.06497 -0.03863 0.000001000.00000 59 A40 0.11727 -0.08177 0.000001000.00000 60 D1 0.24863 -0.22457 0.000001000.00000 61 D2 0.17819 -0.17701 0.000001000.00000 62 D3 0.06137 -0.02358 0.000001000.00000 63 D4 -0.00907 0.02398 0.000001000.00000 64 D5 -0.20690 0.11891 0.000001000.00000 65 D6 -0.02770 -0.07664 0.000001000.00000 66 D7 0.00764 0.03407 0.000001000.00000 67 D8 -0.06841 0.03315 0.000001000.00000 68 D9 0.07966 -0.01284 0.000001000.00000 69 D10 0.00361 -0.01376 0.000001000.00000 70 D11 -0.02089 -0.04962 0.000001000.00000 71 D12 -0.05911 0.02065 0.000001000.00000 72 D13 -0.24503 0.13710 0.000001000.00000 73 D14 -0.05009 -0.02487 0.000001000.00000 74 D15 0.05356 -0.04964 0.000001000.00000 75 D16 0.01534 0.02064 0.000001000.00000 76 D17 -0.17058 0.13708 0.000001000.00000 77 D18 0.02435 -0.02488 0.000001000.00000 78 D19 -0.05761 0.12765 0.000001000.00000 79 D20 -0.06719 0.08952 0.000001000.00000 80 D21 -0.04573 0.07162 0.000001000.00000 81 D22 -0.05530 0.03349 0.000001000.00000 82 D23 0.07848 -0.08760 0.000001000.00000 83 D24 0.00216 -0.07131 0.000001000.00000 84 D25 0.21369 -0.23082 0.000001000.00000 85 D26 0.03494 -0.06410 0.000001000.00000 86 D27 -0.04138 -0.04781 0.000001000.00000 87 D28 0.17015 -0.20731 0.000001000.00000 88 D29 0.13319 -0.09642 0.000001000.00000 89 D30 0.05687 -0.08012 0.000001000.00000 90 D31 0.26840 -0.23963 0.000001000.00000 91 D32 -0.06711 0.07858 0.000001000.00000 92 D33 -0.14344 0.09488 0.000001000.00000 93 D34 0.06809 -0.06463 0.000001000.00000 94 D35 -0.02992 0.06816 0.000001000.00000 95 D36 -0.06115 0.13453 0.000001000.00000 96 D37 -0.11664 0.16212 0.000001000.00000 97 D38 0.02713 -0.03604 0.000001000.00000 98 D39 -0.04331 0.01152 0.000001000.00000 99 D40 -0.05472 0.07267 0.000001000.00000 100 D41 -0.06169 0.10541 0.000001000.00000 101 D42 -0.11931 0.11441 0.000001000.00000 102 D43 -0.02709 0.09232 0.000001000.00000 103 D44 -0.03406 0.12506 0.000001000.00000 104 D45 -0.09167 0.13406 0.000001000.00000 105 D46 -0.05555 0.10181 0.000001000.00000 106 D47 -0.06252 0.13455 0.000001000.00000 107 D48 -0.12013 0.14355 0.000001000.00000 108 D49 -0.02181 0.10403 0.000001000.00000 109 D50 -0.00992 0.04800 0.000001000.00000 110 D51 -0.06979 0.09599 0.000001000.00000 111 D52 -0.07936 0.05786 0.000001000.00000 112 D53 -0.03398 0.07237 0.000001000.00000 113 D54 0.06374 -0.11100 0.000001000.00000 114 D55 0.11845 -0.11981 0.000001000.00000 115 D56 -0.08185 0.05519 0.000001000.00000 RFO step: Lambda0=1.689586606D-06 Lambda=-6.15479062D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283381 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 0.00050 0.00000 0.00285 0.00285 2.59175 R2 2.02343 0.00007 0.00000 -0.00063 -0.00063 2.02279 R3 2.03014 0.00001 0.00000 0.00000 0.00000 2.03013 R4 2.63415 -0.00023 0.00000 -0.00238 -0.00238 2.63177 R5 2.03062 -0.00002 0.00000 -0.00008 -0.00008 2.03054 R6 2.59095 0.00026 0.00000 0.00245 0.00245 2.59340 R7 2.03036 0.00000 0.00000 -0.00002 -0.00002 2.03034 R8 4.14648 -0.00017 0.00000 -0.00961 -0.00961 4.13687 R9 2.03027 -0.00001 0.00000 -0.00008 -0.00008 2.03019 R10 2.02465 -0.00007 0.00000 -0.00038 -0.00038 2.02428 R11 4.72130 -0.00046 0.00000 -0.01582 -0.01583 4.70548 R12 2.60011 0.00108 0.00000 0.00494 0.00494 2.60504 R13 4.52160 -0.00039 0.00000 -0.01147 -0.01146 4.51014 R14 2.02947 -0.00002 0.00000 -0.00015 -0.00015 2.02932 R15 2.02516 -0.00010 0.00000 -0.00087 -0.00087 2.02430 R16 4.51590 -0.00037 0.00000 -0.01212 -0.01212 4.50378 R17 2.02924 0.00001 0.00000 0.00001 0.00001 2.02925 R18 2.02342 0.00001 0.00000 -0.00004 -0.00004 2.02338 R19 4.20053 -0.00085 0.00000 -0.02173 -0.02173 4.17880 A1 2.11154 -0.00006 0.00000 -0.00176 -0.00177 2.10977 A2 2.09102 0.00009 0.00000 -0.00075 -0.00076 2.09026 A3 2.00076 -0.00004 0.00000 -0.00117 -0.00119 1.99957 A4 2.12206 0.00009 0.00000 -0.00147 -0.00147 2.12059 A5 2.07464 -0.00006 0.00000 0.00077 0.00076 2.07540 A6 2.06318 -0.00002 0.00000 0.00133 0.00133 2.06451 A7 2.11754 0.00014 0.00000 -0.00010 -0.00011 2.11744 A8 2.06468 0.00000 0.00000 0.00138 0.00136 2.06605 A9 2.07630 -0.00013 0.00000 0.00063 0.00061 2.07691 A10 1.76960 -0.00014 0.00000 0.00031 0.00031 1.76991 A11 2.09333 0.00000 0.00000 -0.00079 -0.00080 2.09253 A12 2.10652 0.00003 0.00000 -0.00014 -0.00014 2.10638 A13 1.60115 -0.00010 0.00000 -0.00093 -0.00092 1.60023 A14 1.79559 0.00029 0.00000 0.00598 0.00598 1.80157 A15 2.00084 -0.00004 0.00000 -0.00117 -0.00117 1.99967 A16 1.53458 0.00025 0.00000 0.00581 0.00581 1.54040 A17 1.95565 -0.00009 0.00000 0.00017 0.00017 1.95581 A18 1.90540 -0.00008 0.00000 -0.00211 -0.00211 1.90329 A19 1.57969 0.00003 0.00000 0.00096 0.00096 1.58065 A20 1.69939 -0.00003 0.00000 -0.00187 -0.00187 1.69752 A21 2.08888 0.00003 0.00000 0.00001 0.00001 2.08889 A22 2.08984 0.00004 0.00000 -0.00107 -0.00108 2.08876 A23 1.31894 -0.00003 0.00000 -0.00032 -0.00032 1.31862 A24 2.08585 -0.00013 0.00000 -0.00248 -0.00248 2.08336 A25 2.00613 0.00002 0.00000 0.00366 0.00366 2.00979 A26 1.74295 0.00002 0.00000 0.00075 0.00075 1.74370 A27 2.08677 0.00005 0.00000 -0.00115 -0.00116 2.08562 A28 2.09851 -0.00006 0.00000 -0.00030 -0.00031 2.09820 A29 1.29599 0.00000 0.00000 0.00000 0.00000 1.29599 A30 2.03643 -0.00003 0.00000 0.00259 0.00259 2.03902 A31 2.00957 0.00003 0.00000 -0.00026 -0.00027 2.00931 A32 1.18699 -0.00026 0.00000 -0.00537 -0.00537 1.18162 A33 1.77736 -0.00010 0.00000 0.00186 0.00187 1.77923 A34 1.49157 0.00019 0.00000 0.00403 0.00403 1.49560 A35 1.80926 -0.00007 0.00000 0.00274 0.00274 1.81201 A36 1.52029 -0.00011 0.00000 -0.00146 -0.00147 1.51883 A37 1.63014 -0.00014 0.00000 -0.00378 -0.00379 1.62635 A38 1.90290 0.00006 0.00000 0.00278 0.00278 1.90568 A39 1.59719 0.00000 0.00000 0.00000 0.00000 1.59719 A40 1.59323 -0.00011 0.00000 0.00102 0.00102 1.59425 D1 0.58945 -0.00001 0.00000 0.00645 0.00644 0.59589 D2 -2.78660 0.00006 0.00000 0.00973 0.00973 -2.77688 D3 -2.99320 -0.00004 0.00000 -0.00346 -0.00346 -2.99666 D4 -0.08606 0.00003 0.00000 -0.00018 -0.00018 -0.08624 D5 -1.76432 0.00001 0.00000 -0.00451 -0.00451 -1.76882 D6 1.79700 0.00001 0.00000 0.00481 0.00481 1.80180 D7 0.00586 0.00007 0.00000 -0.00190 -0.00190 0.00396 D8 2.90821 0.00011 0.00000 0.00728 0.00729 2.91549 D9 -2.90275 0.00001 0.00000 -0.00509 -0.00509 -2.90785 D10 -0.00041 0.00004 0.00000 0.00409 0.00409 0.00368 D11 1.03833 -0.00008 0.00000 -0.00063 -0.00063 1.03770 D12 2.99723 0.00018 0.00000 0.00664 0.00664 3.00387 D13 -0.59221 0.00013 0.00000 0.00095 0.00095 -0.59125 D14 1.45075 -0.00004 0.00000 0.00048 0.00048 1.45123 D15 -1.86246 -0.00013 0.00000 -0.00997 -0.00997 -1.87243 D16 0.09644 0.00013 0.00000 -0.00270 -0.00270 0.09374 D17 2.79018 0.00008 0.00000 -0.00839 -0.00839 2.78180 D18 -1.45004 -0.00009 0.00000 -0.00887 -0.00886 -1.45891 D19 -0.93916 0.00014 0.00000 0.00196 0.00196 -0.93720 D20 -3.06550 0.00011 0.00000 0.00203 0.00203 -3.06347 D21 -3.11440 0.00008 0.00000 0.00029 0.00028 -3.11412 D22 1.04244 0.00005 0.00000 0.00036 0.00035 1.04280 D23 -0.38744 -0.00013 0.00000 -0.00283 -0.00283 -0.39028 D24 -1.73845 -0.00014 0.00000 -0.00318 -0.00318 -1.74163 D25 1.86340 -0.00020 0.00000 0.00112 0.00112 1.86452 D26 0.04036 -0.00008 0.00000 -0.00161 -0.00161 0.03876 D27 -1.31064 -0.00009 0.00000 -0.00195 -0.00195 -1.31259 D28 2.29120 -0.00016 0.00000 0.00235 0.00235 2.29355 D29 1.39393 -0.00013 0.00000 -0.00302 -0.00302 1.39091 D30 0.04292 -0.00014 0.00000 -0.00336 -0.00336 0.03956 D31 -2.63842 -0.00020 0.00000 0.00094 0.00094 -2.63748 D32 -2.23262 0.00009 0.00000 0.00397 0.00397 -2.22865 D33 2.69956 0.00008 0.00000 0.00362 0.00362 2.70318 D34 0.01822 0.00001 0.00000 0.00792 0.00792 0.02614 D35 1.97426 0.00007 0.00000 0.00400 0.00400 1.97826 D36 -2.24738 0.00012 0.00000 0.00263 0.00263 -2.24475 D37 -0.31654 0.00016 0.00000 0.00204 0.00204 -0.31450 D38 -1.01286 -0.00016 0.00000 0.00093 0.00093 -1.01193 D39 1.89427 -0.00009 0.00000 0.00422 0.00422 1.89849 D40 0.82547 0.00001 0.00000 0.00202 0.00202 0.82749 D41 2.95627 0.00008 0.00000 0.00145 0.00145 2.95773 D42 -1.31641 0.00011 0.00000 0.00123 0.00123 -1.31518 D43 -1.28165 0.00003 0.00000 0.00297 0.00297 -1.27868 D44 0.84916 0.00011 0.00000 0.00240 0.00240 0.85156 D45 2.85966 0.00013 0.00000 0.00218 0.00217 2.86184 D46 3.00716 0.00004 0.00000 0.00318 0.00318 3.01034 D47 -1.14522 0.00011 0.00000 0.00261 0.00261 -1.14261 D48 0.86529 0.00014 0.00000 0.00239 0.00238 0.86767 D49 1.21013 0.00009 0.00000 -0.00156 -0.00156 1.20857 D50 -0.96511 0.00004 0.00000 -0.00323 -0.00324 -0.96835 D51 1.16822 0.00013 0.00000 0.00153 0.00153 1.16975 D52 -0.95812 0.00011 0.00000 0.00160 0.00160 -0.95652 D53 -2.96567 0.00009 0.00000 -0.00199 -0.00199 -2.96766 D54 0.06209 -0.00007 0.00000 -0.00190 -0.00190 0.06018 D55 1.84346 -0.00007 0.00000 -0.00208 -0.00208 1.84137 D56 -1.78309 0.00015 0.00000 0.00490 0.00490 -1.77819 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.011015 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-2.997660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090341 0.027461 0.108380 2 6 0 -0.024018 -0.181603 1.459016 3 6 0 1.095041 -0.216583 2.287279 4 6 0 2.359866 -0.038366 1.785428 5 6 0 2.197564 1.957585 0.901031 6 6 0 1.126357 1.979651 0.033637 7 1 0 -0.993629 -0.106803 1.916006 8 1 0 0.945209 -0.170930 3.350210 9 1 0 0.931420 -0.348668 -0.436508 10 1 0 -0.792428 0.182574 -0.483887 11 1 0 3.193537 0.057164 2.456286 12 1 0 2.614130 -0.390531 0.806244 13 1 0 3.195312 1.877948 0.511996 14 1 0 2.117794 2.438902 1.854689 15 1 0 1.298375 1.880061 -1.021638 16 1 0 0.227028 2.495597 0.300961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371497 0.000000 3 C 2.411758 1.392672 0.000000 4 C 2.822687 2.410387 1.372370 0.000000 5 C 2.965478 3.134151 2.804328 2.189137 0.000000 6 C 2.211325 2.833035 3.146956 2.943248 1.378530 7 H 2.111996 1.074513 2.124250 3.356733 3.933902 8 H 3.358514 2.125119 1.074410 2.113615 3.478139 9 H 1.070416 2.129268 2.731892 2.659651 2.951429 10 H 1.074301 2.120838 3.376570 3.890445 3.742821 11 H 3.891448 3.377013 2.123013 1.074330 2.649978 12 H 2.651649 2.725727 2.128698 1.071201 2.386663 13 H 3.637039 3.937345 3.456853 2.447827 1.073868 14 H 3.602111 3.407486 2.878326 2.490030 1.071211 15 H 2.483629 3.486091 3.922524 3.561845 2.123960 16 H 2.479408 2.927715 3.472007 3.629546 2.128979 6 7 8 9 10 6 C 0.000000 7 H 3.520077 0.000000 8 H 3.956952 2.412498 0.000000 9 H 2.383297 3.049365 3.790912 0.000000 10 H 2.679375 2.425636 4.224293 1.804470 0.000000 11 H 3.720003 4.225061 2.430248 3.694608 4.954620 12 H 2.903128 3.785234 3.050457 2.092296 3.687482 13 H 2.125970 4.843316 4.161289 3.314014 4.446138 14 H 2.123698 4.020613 3.228430 3.798370 4.362264 15 H 1.073831 4.222637 4.841936 2.333295 2.746287 16 H 1.070726 3.297099 4.113887 3.021568 2.646763 11 12 13 14 15 11 H 0.000000 12 H 1.805209 0.000000 13 H 2.663742 2.360159 0.000000 14 H 2.681756 3.057986 1.810674 0.000000 15 H 4.360109 3.198117 2.439346 3.042533 0.000000 16 H 4.403584 3.779326 3.039200 2.447913 1.809955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460482 1.411162 0.480283 2 6 0 1.310169 0.665721 -0.296475 3 6 0 1.275776 -0.726461 -0.282898 4 6 0 0.385442 -1.410407 0.506356 5 6 0 -1.527678 -0.663764 -0.251810 6 6 0 -1.521149 0.714132 -0.210548 7 1 0 1.861694 1.153854 -1.078860 8 1 0 1.804472 -1.257823 -1.052631 9 1 0 0.154988 1.066785 1.446651 10 1 0 0.416897 2.476828 0.351528 11 1 0 0.290288 -2.475866 0.406725 12 1 0 0.093603 -1.024553 1.462085 13 1 0 -2.054646 -1.215935 0.503573 14 1 0 -1.419687 -1.166750 -1.191404 15 1 0 -2.013067 1.221222 0.598148 16 1 0 -1.432792 1.279944 -1.115261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4491563 3.6366127 2.3608627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.6776506779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603163358 A.U. after 11 cycles Convg = 0.6359D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000939048 0.002217119 -0.000814479 2 6 0.000709135 -0.000144947 0.001616985 3 6 -0.001522763 -0.000855163 -0.000489746 4 6 0.000281097 0.002405249 -0.000555280 5 6 0.000449849 -0.002096844 0.000840337 6 6 -0.001805825 -0.002469981 -0.000704191 7 1 0.000010122 0.000118916 -0.000037896 8 1 0.000077567 0.000160208 -0.000018167 9 1 0.000352142 -0.000415941 0.000058022 10 1 0.000069739 0.000089322 -0.000184978 11 1 -0.000000193 -0.000213408 0.000117530 12 1 0.000014803 0.000064865 0.000098108 13 1 -0.000081867 0.000244183 -0.000100266 14 1 0.000367688 0.000047144 -0.000130426 15 1 -0.000017151 0.000750237 -0.000104545 16 1 0.000156609 0.000099042 0.000408994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469981 RMS 0.000862408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001483204 RMS 0.000272801 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04136 0.00537 0.01734 0.01742 0.01872 Eigenvalues --- 0.02107 0.02989 0.03545 0.04331 0.04712 Eigenvalues --- 0.05371 0.05587 0.05828 0.06447 0.06538 Eigenvalues --- 0.07123 0.07364 0.07726 0.08294 0.08886 Eigenvalues --- 0.09583 0.10092 0.10462 0.14191 0.15238 Eigenvalues --- 0.15801 0.16580 0.18476 0.30791 0.32587 Eigenvalues --- 0.34510 0.36015 0.36017 0.36245 0.36254 Eigenvalues --- 0.36627 0.37223 0.37228 0.37239 0.37494 Eigenvalues --- 0.39793 0.455361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D1 D2 A32 1 0.54101 0.31580 -0.24512 -0.23160 0.21077 A34 D31 D17 D25 D28 1 -0.18780 -0.17448 0.17211 -0.16139 -0.15844 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03466 -0.09676 -0.00201 -0.04136 2 R2 -0.01451 -0.00571 -0.00093 0.00537 3 R3 -0.00837 -0.00178 -0.00022 0.01734 4 R4 -0.05221 0.11311 0.00020 0.01742 5 R5 -0.01089 -0.00002 -0.00015 0.01872 6 R6 0.04175 -0.09148 -0.00028 0.02107 7 R7 -0.01096 0.00042 0.00004 0.02989 8 R8 -0.00780 0.31580 -0.00023 0.03545 9 R9 -0.00835 -0.00110 -0.00012 0.04331 10 R10 -0.00827 -0.00785 0.00010 0.04712 11 R11 0.25022 0.13408 -0.00025 0.05371 12 R12 0.02317 -0.06043 -0.00002 0.05587 13 R13 0.28262 0.05980 -0.00005 0.05828 14 R14 0.00240 0.00342 0.00026 0.06447 15 R15 0.00286 -0.00061 -0.00057 0.06538 16 R16 0.19999 0.13008 -0.00030 0.07123 17 R17 0.00237 -0.00030 0.00014 0.07364 18 R18 0.00045 -0.00051 0.00018 0.07726 19 R19 -0.07468 0.54101 0.00040 0.08294 20 A1 -0.05974 0.03522 -0.00025 0.08886 21 A2 -0.01132 0.03807 -0.00014 0.09583 22 A3 -0.00345 0.03087 0.00041 0.10092 23 A4 -0.04281 0.03906 -0.00026 0.10462 24 A5 0.00590 -0.01305 0.00021 0.14191 25 A6 0.02241 -0.02268 -0.00017 0.15238 26 A7 -0.03673 0.02702 -0.00009 0.15801 27 A8 0.01913 -0.02684 0.00009 0.16580 28 A9 0.00274 -0.01297 -0.00020 0.18476 29 A10 0.07980 0.02231 -0.00015 0.30791 30 A11 -0.01548 0.03071 -0.00011 0.32587 31 A12 -0.04863 0.01136 0.00055 0.34510 32 A13 0.07567 0.05644 0.00001 0.36015 33 A14 -0.06880 -0.05225 0.00000 0.36017 34 A15 -0.00934 0.01890 0.00003 0.36245 35 A16 -0.04361 -0.06192 0.00009 0.36254 36 A17 0.13233 -0.13467 0.00010 0.36627 37 A18 -0.04308 0.03698 -0.00005 0.37223 38 A19 0.07001 -0.04348 -0.00007 0.37228 39 A20 -0.05242 0.05977 0.00001 0.37239 40 A21 -0.00864 0.03532 -0.00006 0.37494 41 A22 -0.01586 0.03983 0.00130 0.39793 42 A23 0.11055 -0.04291 -0.00037 0.45536 43 A24 0.11778 -0.10208 0.000001000.00000 44 A25 -0.05421 -0.03895 0.000001000.00000 45 A26 0.01278 -0.03918 0.000001000.00000 46 A27 -0.03048 0.04727 0.000001000.00000 47 A28 0.01465 0.01687 0.000001000.00000 48 A29 0.06227 -0.01251 0.000001000.00000 49 A30 0.08481 -0.09087 0.000001000.00000 50 A31 -0.06506 0.00875 0.000001000.00000 51 A32 -0.12513 0.21077 0.000001000.00000 52 A33 0.10697 -0.03310 0.000001000.00000 53 A34 0.14548 -0.18780 0.000001000.00000 54 A35 -0.08355 -0.02642 0.000001000.00000 55 A36 0.15797 -0.11830 0.000001000.00000 56 A37 0.14401 -0.08487 0.000001000.00000 57 A38 -0.00668 -0.05059 0.000001000.00000 58 A39 0.06526 -0.03936 0.000001000.00000 59 A40 0.11790 -0.07431 0.000001000.00000 60 D1 0.25108 -0.24512 0.000001000.00000 61 D2 0.18145 -0.23160 0.000001000.00000 62 D3 0.06035 0.02828 0.000001000.00000 63 D4 -0.00928 0.04181 0.000001000.00000 64 D5 -0.20869 0.14879 0.000001000.00000 65 D6 -0.02627 -0.11300 0.000001000.00000 66 D7 0.00695 0.03645 0.000001000.00000 67 D8 -0.06634 -0.02906 0.000001000.00000 68 D9 0.07821 0.02183 0.000001000.00000 69 D10 0.00492 -0.04367 0.000001000.00000 70 D11 -0.02095 -0.01969 0.000001000.00000 71 D12 -0.05703 -0.05468 0.000001000.00000 72 D13 -0.24527 0.10447 0.000001000.00000 73 D14 -0.04989 -0.01625 0.000001000.00000 74 D15 0.05072 0.04795 0.000001000.00000 75 D16 0.01465 0.01296 0.000001000.00000 76 D17 -0.17360 0.17211 0.000001000.00000 77 D18 0.02178 0.05139 0.000001000.00000 78 D19 -0.05675 0.06339 0.000001000.00000 79 D20 -0.06654 0.03476 0.000001000.00000 80 D21 -0.04551 0.04128 0.000001000.00000 81 D22 -0.05530 0.01265 0.000001000.00000 82 D23 0.07790 -0.01527 0.000001000.00000 83 D24 0.00098 0.01781 0.000001000.00000 84 D25 0.21430 -0.16139 0.000001000.00000 85 D26 0.03458 -0.01231 0.000001000.00000 86 D27 -0.04233 0.02077 0.000001000.00000 87 D28 0.17099 -0.15844 0.000001000.00000 88 D29 0.13268 -0.02835 0.000001000.00000 89 D30 0.05576 0.00472 0.000001000.00000 90 D31 0.26908 -0.17448 0.000001000.00000 91 D32 -0.06596 0.04589 0.000001000.00000 92 D33 -0.14287 0.07896 0.000001000.00000 93 D34 0.07044 -0.10024 0.000001000.00000 94 D35 -0.02874 -0.02031 0.000001000.00000 95 D36 -0.06036 0.03713 0.000001000.00000 96 D37 -0.11601 0.05165 0.000001000.00000 97 D38 0.02730 -0.01011 0.000001000.00000 98 D39 -0.04233 0.00342 0.000001000.00000 99 D40 -0.05388 0.00363 0.000001000.00000 100 D41 -0.06082 0.02563 0.000001000.00000 101 D42 -0.11871 0.02989 0.000001000.00000 102 D43 -0.02610 0.00665 0.000001000.00000 103 D44 -0.03304 0.02865 0.000001000.00000 104 D45 -0.09093 0.03291 0.000001000.00000 105 D46 -0.05450 0.01988 0.000001000.00000 106 D47 -0.06144 0.04188 0.000001000.00000 107 D48 -0.11934 0.04614 0.000001000.00000 108 D49 -0.02219 0.07983 0.000001000.00000 109 D50 -0.01095 0.05772 0.000001000.00000 110 D51 -0.06951 0.05222 0.000001000.00000 111 D52 -0.07930 0.02359 0.000001000.00000 112 D53 -0.03495 0.06865 0.000001000.00000 113 D54 0.06313 -0.04172 0.000001000.00000 114 D55 0.11791 -0.05480 0.000001000.00000 115 D56 -0.08073 0.01943 0.000001000.00000 RFO step: Lambda0=9.701441058D-05 Lambda=-1.89472906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01344880 RMS(Int)= 0.00014174 Iteration 2 RMS(Cart)= 0.00014084 RMS(Int)= 0.00006394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59175 0.00097 0.00000 -0.00055 -0.00056 2.59119 R2 2.02279 0.00033 0.00000 0.00058 0.00065 2.02344 R3 2.03013 0.00006 0.00000 0.00053 0.00053 2.03066 R4 2.63177 -0.00109 0.00000 0.00531 0.00532 2.63709 R5 2.03054 -0.00002 0.00000 -0.00043 -0.00043 2.03010 R6 2.59340 0.00063 0.00000 -0.00315 -0.00312 2.59028 R7 2.03034 -0.00002 0.00000 -0.00030 -0.00030 2.03004 R8 4.13687 -0.00081 0.00000 0.01881 0.01877 4.15564 R9 2.03019 0.00005 0.00000 0.00035 0.00035 2.03054 R10 2.02428 0.00010 0.00000 -0.00056 -0.00049 2.02379 R11 4.70548 -0.00056 0.00000 -0.02412 -0.02413 4.68135 R12 2.60504 0.00062 0.00000 0.00516 0.00515 2.61019 R13 4.51014 -0.00044 0.00000 -0.02079 -0.02080 4.48934 R14 2.02932 -0.00006 0.00000 -0.00061 -0.00061 2.02870 R15 2.02430 0.00011 0.00000 -0.00079 -0.00071 2.02359 R16 4.50378 -0.00047 0.00000 -0.02126 -0.02129 4.48249 R17 2.02925 0.00003 0.00000 0.00034 0.00034 2.02959 R18 2.02338 0.00002 0.00000 -0.00002 -0.00002 2.02336 R19 4.17880 -0.00148 0.00000 -0.01758 -0.01760 4.16120 A1 2.10977 -0.00011 0.00000 -0.00381 -0.00383 2.10594 A2 2.09026 0.00008 0.00000 0.00576 0.00576 2.09601 A3 1.99957 -0.00004 0.00000 0.00235 0.00234 2.00191 A4 2.12059 0.00006 0.00000 0.00170 0.00164 2.12223 A5 2.07540 -0.00007 0.00000 -0.00070 -0.00070 2.07470 A6 2.06451 0.00000 0.00000 0.00138 0.00137 2.06588 A7 2.11744 -0.00001 0.00000 0.00535 0.00535 2.12279 A8 2.06605 0.00008 0.00000 -0.00091 -0.00092 2.06513 A9 2.07691 -0.00011 0.00000 -0.00489 -0.00489 2.07202 A10 1.76991 -0.00006 0.00000 0.00285 0.00269 1.77261 A11 2.09253 -0.00005 0.00000 0.00110 0.00102 2.09355 A12 2.10638 -0.00003 0.00000 -0.00175 -0.00175 2.10462 A13 1.60023 -0.00005 0.00000 0.01173 0.01174 1.61197 A14 1.80157 0.00018 0.00000 0.01653 0.01652 1.81808 A15 1.99967 -0.00003 0.00000 0.00043 0.00052 2.00019 A16 1.54040 0.00009 0.00000 0.00793 0.00799 1.54839 A17 1.95581 0.00020 0.00000 -0.01891 -0.01902 1.93679 A18 1.90329 0.00000 0.00000 0.00093 0.00074 1.90403 A19 1.58065 0.00018 0.00000 0.00333 0.00337 1.58402 A20 1.69752 -0.00003 0.00000 0.01067 0.01063 1.70815 A21 2.08889 -0.00010 0.00000 0.00386 0.00383 2.09272 A22 2.08876 0.00004 0.00000 0.00305 0.00298 2.09174 A23 1.31862 0.00011 0.00000 -0.00583 -0.00574 1.31287 A24 2.08336 0.00014 0.00000 -0.02302 -0.02308 2.06029 A25 2.00979 -0.00006 0.00000 0.00150 0.00143 2.01122 A26 1.74370 -0.00008 0.00000 -0.00909 -0.00921 1.73449 A27 2.08562 -0.00001 0.00000 0.00485 0.00488 2.09050 A28 2.09820 -0.00015 0.00000 -0.00353 -0.00353 2.09467 A29 1.29599 0.00014 0.00000 0.00885 0.00898 1.30497 A30 2.03902 0.00022 0.00000 0.00144 0.00137 2.04039 A31 2.00931 0.00005 0.00000 -0.00003 -0.00005 2.00925 A32 1.18162 -0.00054 0.00000 0.00069 0.00068 1.18230 A33 1.77923 -0.00003 0.00000 -0.00414 -0.00422 1.77501 A34 1.49560 0.00039 0.00000 -0.00308 -0.00311 1.49250 A35 1.81201 -0.00019 0.00000 -0.00346 -0.00339 1.80861 A36 1.51883 0.00013 0.00000 -0.02016 -0.02008 1.49875 A37 1.62635 0.00007 0.00000 -0.02292 -0.02280 1.60355 A38 1.90568 0.00000 0.00000 0.00382 0.00369 1.90937 A39 1.59719 0.00020 0.00000 -0.00156 -0.00164 1.59555 A40 1.59425 0.00005 0.00000 -0.00552 -0.00536 1.58889 D1 0.59589 0.00023 0.00000 -0.02059 -0.02054 0.57535 D2 -2.77688 0.00019 0.00000 -0.00847 -0.00849 -2.78536 D3 -2.99666 0.00003 0.00000 -0.00901 -0.00892 -3.00558 D4 -0.08624 -0.00001 0.00000 0.00311 0.00313 -0.08310 D5 -1.76882 -0.00019 0.00000 0.00682 0.00690 -1.76192 D6 1.80180 -0.00003 0.00000 -0.00513 -0.00508 1.79673 D7 0.00396 0.00013 0.00000 0.01267 0.01267 0.01664 D8 2.91549 -0.00006 0.00000 0.00980 0.00975 2.92524 D9 -2.90785 0.00018 0.00000 0.00090 0.00094 -2.90690 D10 0.00368 -0.00001 0.00000 -0.00198 -0.00198 0.00170 D11 1.03770 -0.00015 0.00000 -0.02034 -0.02034 1.01737 D12 3.00387 0.00001 0.00000 0.00269 0.00264 3.00651 D13 -0.59125 -0.00026 0.00000 0.00227 0.00224 -0.58901 D14 1.45123 -0.00006 0.00000 -0.01322 -0.01337 1.43785 D15 -1.87243 0.00002 0.00000 -0.01797 -0.01792 -1.89035 D16 0.09374 0.00018 0.00000 0.00507 0.00506 0.09879 D17 2.78180 -0.00009 0.00000 0.00464 0.00466 2.78646 D18 -1.45891 0.00011 0.00000 -0.01084 -0.01095 -1.46986 D19 -0.93720 0.00001 0.00000 0.03271 0.03266 -0.90454 D20 -3.06347 0.00004 0.00000 0.02694 0.02694 -3.03653 D21 -3.11412 0.00001 0.00000 0.02352 0.02343 -3.09069 D22 1.04280 0.00005 0.00000 0.01776 0.01771 1.06051 D23 -0.39028 -0.00016 0.00000 -0.02572 -0.02561 -0.41589 D24 -1.74163 -0.00028 0.00000 -0.03124 -0.03116 -1.77279 D25 1.86452 -0.00004 0.00000 -0.03437 -0.03433 1.83019 D26 0.03876 -0.00009 0.00000 -0.01837 -0.01842 0.02033 D27 -1.31259 -0.00021 0.00000 -0.02388 -0.02398 -1.33657 D28 2.29355 0.00004 0.00000 -0.02701 -0.02714 2.26641 D29 1.39091 0.00002 0.00000 -0.01913 -0.01909 1.37182 D30 0.03956 -0.00010 0.00000 -0.02465 -0.02464 0.01492 D31 -2.63748 0.00014 0.00000 -0.02778 -0.02781 -2.66528 D32 -2.22865 -0.00027 0.00000 0.00096 0.00107 -2.22759 D33 2.70318 -0.00039 0.00000 -0.00455 -0.00448 2.69870 D34 0.02614 -0.00015 0.00000 -0.00768 -0.00765 0.01849 D35 1.97826 0.00006 0.00000 0.02638 0.02630 2.00456 D36 -2.24475 0.00007 0.00000 0.03390 0.03382 -2.21092 D37 -0.31450 0.00016 0.00000 0.03754 0.03754 -0.27695 D38 -1.01193 -0.00019 0.00000 -0.01353 -0.01344 -1.02537 D39 1.89849 -0.00023 0.00000 -0.00141 -0.00138 1.89711 D40 0.82749 0.00001 0.00000 0.02349 0.02350 0.85099 D41 2.95773 0.00008 0.00000 0.02905 0.02904 2.98677 D42 -1.31518 0.00014 0.00000 0.02873 0.02873 -1.28645 D43 -1.27868 0.00004 0.00000 0.02816 0.02818 -1.25050 D44 0.85156 0.00011 0.00000 0.03372 0.03372 0.88527 D45 2.86184 0.00018 0.00000 0.03340 0.03340 2.89524 D46 3.01034 0.00000 0.00000 0.02656 0.02658 3.03693 D47 -1.14261 0.00007 0.00000 0.03212 0.03212 -1.11049 D48 0.86767 0.00014 0.00000 0.03180 0.03181 0.89948 D49 1.20857 0.00009 0.00000 0.02607 0.02610 1.23467 D50 -0.96835 0.00009 0.00000 0.01689 0.01686 -0.95148 D51 1.16975 0.00001 0.00000 0.02698 0.02700 1.19675 D52 -0.95652 0.00004 0.00000 0.02121 0.02128 -0.93524 D53 -2.96766 0.00009 0.00000 0.02034 0.02043 -2.94723 D54 0.06018 -0.00003 0.00000 -0.02828 -0.02834 0.03185 D55 1.84137 0.00015 0.00000 -0.02168 -0.02182 1.81956 D56 -1.77819 -0.00014 0.00000 -0.00159 -0.00166 -1.77985 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.058757 0.001800 NO RMS Displacement 0.013437 0.001200 NO Predicted change in Energy=-4.927469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094261 0.029708 0.103791 2 6 0 -0.024441 -0.174495 1.454496 3 6 0 1.093559 -0.216715 2.288568 4 6 0 2.361729 -0.036978 1.800403 5 6 0 2.203783 1.956974 0.886559 6 6 0 1.116504 1.978847 0.034968 7 1 0 -0.996145 -0.101351 1.906742 8 1 0 0.938778 -0.176015 3.350830 9 1 0 0.944364 -0.340426 -0.431792 10 1 0 -0.783322 0.182753 -0.497165 11 1 0 3.190476 0.049532 2.478842 12 1 0 2.622063 -0.380625 0.820072 13 1 0 3.195730 1.867572 0.485880 14 1 0 2.139542 2.429894 1.845159 15 1 0 1.267282 1.892385 -1.024885 16 1 0 0.217737 2.482399 0.326663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371201 0.000000 3 C 2.415073 1.395488 0.000000 4 C 2.832729 2.415031 1.370717 0.000000 5 C 2.962628 3.135395 2.814810 2.199069 0.000000 6 C 2.202013 2.820230 3.146384 2.954809 1.381253 7 H 2.111112 1.074284 2.127432 3.360175 3.939165 8 H 3.361368 2.126941 1.074250 2.109016 3.496071 9 H 1.070758 2.127016 2.727256 2.661522 2.932957 10 H 1.074580 2.124266 3.382687 3.901083 3.739699 11 H 3.902282 3.381592 2.122298 1.074516 2.673436 12 H 2.659176 2.729280 2.125952 1.070942 2.375658 13 H 3.625307 3.934178 3.465986 2.459845 1.073543 14 H 3.602282 3.408561 2.880145 2.477262 1.070838 15 H 2.473754 3.476762 3.931598 3.592006 2.129513 16 H 2.465890 2.896506 3.449834 3.621584 2.129304 6 7 8 9 10 6 C 0.000000 7 H 3.506287 0.000000 8 H 3.958530 2.415553 0.000000 9 H 2.372030 3.048192 3.786197 0.000000 10 H 2.668044 2.429975 4.231006 1.806346 0.000000 11 H 3.741141 4.228222 2.425155 3.697144 4.966431 12 H 2.906923 3.788176 3.046318 2.093670 3.694476 13 H 2.130465 4.844309 4.180672 3.284209 4.431461 14 H 2.127637 4.030326 3.240315 3.779898 4.367981 15 H 1.074011 4.206249 4.851091 2.332699 2.721453 16 H 1.070716 3.262809 4.090557 3.011907 2.639921 11 12 13 14 15 11 H 0.000000 12 H 1.805449 0.000000 13 H 2.697627 2.344178 0.000000 14 H 2.678085 3.030289 1.810905 0.000000 15 H 4.401237 3.225814 2.449886 3.047443 0.000000 16 H 4.403168 3.771093 3.044964 2.449882 1.810068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420613 1.420554 0.486631 2 6 0 1.288019 0.700297 -0.293771 3 6 0 1.296096 -0.695114 -0.281517 4 6 0 0.424653 -1.412154 0.496497 5 6 0 -1.518464 -0.696801 -0.244090 6 6 0 -1.531159 0.684157 -0.218469 7 1 0 1.829462 1.207026 -1.071041 8 1 0 1.844959 -1.208378 -1.049191 9 1 0 0.117331 1.055058 1.446295 10 1 0 0.347018 2.486043 0.368143 11 1 0 0.368162 -2.480275 0.393973 12 1 0 0.111488 -1.038600 1.450070 13 1 0 -2.029795 -1.251005 0.520038 14 1 0 -1.392923 -1.211448 -1.174720 15 1 0 -2.041567 1.198248 0.574433 16 1 0 -1.432675 1.237698 -1.129692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4336505 3.6437097 2.3560148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5871308947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603131442 A.U. after 12 cycles Convg = 0.4680D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002292942 0.001586398 0.000180748 2 6 0.001564334 -0.001833131 0.001415134 3 6 -0.003148890 0.000472917 -0.000409629 4 6 0.000057168 0.000197352 -0.002465217 5 6 -0.002562005 -0.001671485 -0.000762941 6 6 0.001205375 -0.000969599 0.001985810 7 1 0.000036283 0.000231019 0.000318430 8 1 -0.000456631 0.000178832 0.000156007 9 1 -0.000290995 -0.000896757 -0.000162481 10 1 0.000199168 0.000025463 0.000298601 11 1 -0.000172029 0.000498909 -0.000102571 12 1 0.000311665 -0.000413434 0.000114525 13 1 -0.000102701 0.000479220 -0.000425980 14 1 0.000168342 0.000813583 -0.000479935 15 1 0.000401827 0.000567643 0.000226335 16 1 0.000496145 0.000733072 0.000113162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148890 RMS 0.001051082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003884226 RMS 0.000570304 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04212 0.00037 0.01507 0.01764 0.01991 Eigenvalues --- 0.02132 0.02981 0.03538 0.04335 0.04715 Eigenvalues --- 0.05338 0.05538 0.05823 0.06349 0.06469 Eigenvalues --- 0.07109 0.07361 0.07721 0.08274 0.08939 Eigenvalues --- 0.09610 0.10112 0.10493 0.14255 0.15292 Eigenvalues --- 0.15825 0.16562 0.18505 0.30933 0.32625 Eigenvalues --- 0.34518 0.36015 0.36017 0.36245 0.36254 Eigenvalues --- 0.36619 0.37224 0.37228 0.37240 0.37533 Eigenvalues --- 0.39736 0.459191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D1 D2 A32 1 0.57797 0.29107 -0.24328 -0.23397 0.22631 A34 D17 D5 D31 R11 1 -0.20164 0.17338 0.15360 -0.14598 0.14336 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03535 -0.09732 -0.00153 -0.04212 2 R2 -0.01443 -0.00545 0.00037 0.00037 3 R3 -0.00857 -0.00142 0.00082 0.01507 4 R4 -0.05323 0.11508 -0.00021 0.01764 5 R5 -0.01155 0.00024 0.00058 0.01991 6 R6 0.04052 -0.09226 0.00015 0.02132 7 R7 -0.01158 0.00004 0.00025 0.02981 8 R8 0.00277 0.29107 0.00028 0.03538 9 R9 -0.00861 -0.00090 0.00029 0.04335 10 R10 -0.00966 -0.00756 -0.00002 0.04715 11 R11 0.25761 0.14336 0.00006 0.05338 12 R12 0.02536 -0.06100 0.00021 0.05538 13 R13 0.29139 0.06156 0.00019 0.05823 14 R14 0.00233 0.00381 0.00030 0.06349 15 R15 0.00207 0.00060 -0.00026 0.06469 16 R16 0.20469 0.13647 -0.00023 0.07109 17 R17 0.00264 -0.00019 -0.00014 0.07361 18 R18 0.00047 -0.00057 0.00028 0.07721 19 R19 -0.07963 0.57797 0.00004 0.08274 20 A1 -0.06154 0.04036 -0.00024 0.08939 21 A2 -0.00954 0.03449 0.00015 0.09610 22 A3 -0.00245 0.02985 0.00044 0.10112 23 A4 -0.04397 0.04270 -0.00072 0.10493 24 A5 0.00596 -0.01552 0.00118 0.14255 25 A6 0.02415 -0.02479 0.00050 0.15292 26 A7 -0.03787 0.02487 0.00066 0.15825 27 A8 0.02001 -0.02668 -0.00021 0.16562 28 A9 0.00176 -0.01250 -0.00041 0.18505 29 A10 0.08524 0.02279 0.00027 0.30933 30 A11 -0.01564 0.03146 -0.00006 0.32625 31 A12 -0.04998 0.01104 -0.00045 0.34518 32 A13 0.08341 0.04967 -0.00007 0.36015 33 A14 -0.06676 -0.06867 0.00017 0.36017 34 A15 -0.01074 0.01962 -0.00011 0.36245 35 A16 -0.04349 -0.07081 -0.00020 0.36254 36 A17 0.13116 -0.12197 0.00030 0.36619 37 A18 -0.04410 0.04125 0.00009 0.37224 38 A19 0.07289 -0.04816 0.00013 0.37228 39 A20 -0.05209 0.05351 0.00007 0.37240 40 A21 -0.00661 0.03146 0.00080 0.37533 41 A22 -0.01418 0.03966 -0.00016 0.39736 42 A23 0.11275 -0.03853 -0.00539 0.45919 43 A24 0.11515 -0.08350 0.000001000.00000 44 A25 -0.05445 -0.04476 0.000001000.00000 45 A26 0.00882 -0.02753 0.000001000.00000 46 A27 -0.02824 0.04345 0.000001000.00000 47 A28 0.01261 0.02217 0.000001000.00000 48 A29 0.06997 -0.02662 0.000001000.00000 49 A30 0.08844 -0.09912 0.000001000.00000 50 A31 -0.06668 0.00919 0.000001000.00000 51 A32 -0.12953 0.22631 0.000001000.00000 52 A33 0.11060 -0.03122 0.000001000.00000 53 A34 0.15019 -0.20164 0.000001000.00000 54 A35 -0.08955 -0.02217 0.000001000.00000 55 A36 0.15661 -0.10464 0.000001000.00000 56 A37 0.14156 -0.06651 0.000001000.00000 57 A38 -0.00653 -0.05664 0.000001000.00000 58 A39 0.06857 -0.03827 0.000001000.00000 59 A40 0.11880 -0.07468 0.000001000.00000 60 D1 0.25267 -0.24328 0.000001000.00000 61 D2 0.18242 -0.23397 0.000001000.00000 62 D3 0.05911 0.03890 0.000001000.00000 63 D4 -0.01114 0.04821 0.000001000.00000 64 D5 -0.21490 0.15360 0.000001000.00000 65 D6 -0.03048 -0.11519 0.000001000.00000 66 D7 0.01052 0.03559 0.000001000.00000 67 D8 -0.06841 -0.03689 0.000001000.00000 68 D9 0.08258 0.02526 0.000001000.00000 69 D10 0.00364 -0.04723 0.000001000.00000 70 D11 -0.02859 -0.00888 0.000001000.00000 71 D12 -0.05803 -0.06317 0.000001000.00000 72 D13 -0.25367 0.09881 0.000001000.00000 73 D14 -0.05524 -0.01127 0.000001000.00000 74 D15 0.04832 0.06569 0.000001000.00000 75 D16 0.01887 0.01140 0.000001000.00000 76 D17 -0.17676 0.17338 0.000001000.00000 77 D18 0.02167 0.06330 0.000001000.00000 78 D19 -0.04677 0.03418 0.000001000.00000 79 D20 -0.05973 0.01055 0.000001000.00000 80 D21 -0.03934 0.01816 0.000001000.00000 81 D22 -0.05230 -0.00547 0.000001000.00000 82 D23 0.07167 0.01326 0.000001000.00000 83 D24 -0.01259 0.05715 0.000001000.00000 84 D25 0.20614 -0.12837 0.000001000.00000 85 D26 0.02935 0.00980 0.000001000.00000 86 D27 -0.05490 0.05368 0.000001000.00000 87 D28 0.16383 -0.13184 0.000001000.00000 88 D29 0.13026 -0.00435 0.000001000.00000 89 D30 0.04600 0.03954 0.000001000.00000 90 D31 0.26473 -0.14598 0.000001000.00000 91 D32 -0.06922 0.04917 0.000001000.00000 92 D33 -0.15348 0.09306 0.000001000.00000 93 D34 0.06525 -0.09246 0.000001000.00000 94 D35 -0.01868 -0.05631 0.000001000.00000 95 D36 -0.04710 -0.00626 0.000001000.00000 96 D37 -0.10012 0.00215 0.000001000.00000 97 D38 0.02239 0.00511 0.000001000.00000 98 D39 -0.04786 0.01443 0.000001000.00000 99 D40 -0.04510 -0.03107 0.000001000.00000 100 D41 -0.04786 -0.01457 0.000001000.00000 101 D42 -0.10817 -0.00926 0.000001000.00000 102 D43 -0.01475 -0.03222 0.000001000.00000 103 D44 -0.01752 -0.01572 0.000001000.00000 104 D45 -0.07782 -0.01041 0.000001000.00000 105 D46 -0.04475 -0.01593 0.000001000.00000 106 D47 -0.04751 0.00057 0.000001000.00000 107 D48 -0.10782 0.00588 0.000001000.00000 108 D49 -0.01258 0.05940 0.000001000.00000 109 D50 -0.00515 0.04338 0.000001000.00000 110 D51 -0.06420 0.02589 0.000001000.00000 111 D52 -0.07716 0.00227 0.000001000.00000 112 D53 -0.03001 0.05112 0.000001000.00000 113 D54 0.05502 -0.00730 0.000001000.00000 114 D55 0.11361 -0.02491 0.000001000.00000 115 D56 -0.08587 0.02861 0.000001000.00000 RFO step: Lambda0=5.541973265D-05 Lambda=-3.58113353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04233600 RMS(Int)= 0.00130293 Iteration 2 RMS(Cart)= 0.00138286 RMS(Int)= 0.00059045 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00059045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59119 0.00014 0.00000 -0.00820 -0.00769 2.58351 R2 2.02344 -0.00005 0.00000 0.00026 0.00142 2.02486 R3 2.03066 -0.00033 0.00000 -0.00236 -0.00236 2.02831 R4 2.63709 -0.00349 0.00000 -0.00667 -0.00655 2.63054 R5 2.03010 0.00012 0.00000 0.00030 0.00030 2.03040 R6 2.59028 0.00118 0.00000 -0.00113 -0.00151 2.58877 R7 2.03004 0.00023 0.00000 0.00220 0.00220 2.03224 R8 4.15564 -0.00050 0.00000 0.09922 0.09828 4.25391 R9 2.03054 -0.00016 0.00000 -0.00144 -0.00144 2.02910 R10 2.02379 0.00001 0.00000 0.00102 0.00129 2.02508 R11 4.68135 0.00001 0.00000 0.05750 0.05810 4.73944 R12 2.61019 -0.00388 0.00000 -0.02766 -0.02776 2.58243 R13 4.48934 0.00003 0.00000 0.06301 0.06294 4.55229 R14 2.02870 0.00002 0.00000 -0.00012 -0.00012 2.02858 R15 2.02359 -0.00024 0.00000 -0.00155 -0.00122 2.02237 R16 4.48249 0.00014 0.00000 0.05676 0.05638 4.53887 R17 2.02959 -0.00021 0.00000 -0.00128 -0.00128 2.02830 R18 2.02336 -0.00004 0.00000 0.00022 0.00022 2.02359 R19 4.16120 -0.00030 0.00000 -0.02260 -0.02278 4.13842 A1 2.10594 0.00027 0.00000 -0.00539 -0.00487 2.10106 A2 2.09601 -0.00046 0.00000 0.00103 0.00053 2.09655 A3 2.00191 0.00000 0.00000 0.00046 0.00058 2.00248 A4 2.12223 -0.00036 0.00000 -0.01053 -0.01040 2.11183 A5 2.07470 0.00041 0.00000 0.00555 0.00503 2.07973 A6 2.06588 -0.00012 0.00000 -0.00295 -0.00352 2.06236 A7 2.12279 -0.00076 0.00000 0.00325 0.00275 2.12554 A8 2.06513 -0.00004 0.00000 -0.00531 -0.00528 2.05984 A9 2.07202 0.00079 0.00000 0.00569 0.00593 2.07795 A10 1.77261 0.00036 0.00000 -0.01426 -0.01472 1.75789 A11 2.09355 -0.00021 0.00000 -0.00643 -0.00607 2.08748 A12 2.10462 0.00026 0.00000 0.01172 0.01145 2.11607 A13 1.61197 0.00024 0.00000 0.01352 0.01325 1.62522 A14 1.81808 -0.00048 0.00000 0.01532 0.01533 1.83341 A15 2.00019 -0.00010 0.00000 0.00117 0.00106 2.00125 A16 1.54839 -0.00041 0.00000 -0.00512 -0.00427 1.54412 A17 1.93679 0.00019 0.00000 -0.02590 -0.02653 1.91026 A18 1.90403 -0.00008 0.00000 -0.01244 -0.01365 1.89038 A19 1.58402 0.00029 0.00000 0.01371 0.01353 1.59755 A20 1.70815 -0.00010 0.00000 0.02364 0.02265 1.73080 A21 2.09272 -0.00036 0.00000 0.00250 0.00280 2.09552 A22 2.09174 0.00000 0.00000 0.00108 0.00103 2.09277 A23 1.31287 0.00018 0.00000 -0.01072 -0.00985 1.30302 A24 2.06029 0.00032 0.00000 -0.03131 -0.03147 2.02882 A25 2.01122 0.00015 0.00000 0.00398 0.00383 2.01504 A26 1.73449 -0.00026 0.00000 -0.02914 -0.02971 1.70478 A27 2.09050 -0.00034 0.00000 0.00356 0.00362 2.09412 A28 2.09467 0.00001 0.00000 -0.00649 -0.00620 2.08847 A29 1.30497 0.00023 0.00000 0.03344 0.03444 1.33941 A30 2.04039 0.00039 0.00000 0.01715 0.01619 2.05658 A31 2.00925 0.00015 0.00000 -0.00320 -0.00347 2.00579 A32 1.18230 -0.00021 0.00000 -0.03634 -0.03626 1.14604 A33 1.77501 0.00051 0.00000 -0.00631 -0.00715 1.76785 A34 1.49250 0.00023 0.00000 0.04104 0.04098 1.53348 A35 1.80861 -0.00022 0.00000 -0.02352 -0.02302 1.78559 A36 1.49875 0.00025 0.00000 -0.01392 -0.01357 1.48517 A37 1.60355 0.00032 0.00000 -0.01742 -0.01668 1.58687 A38 1.90937 -0.00020 0.00000 0.00807 0.00623 1.91560 A39 1.59555 0.00027 0.00000 -0.00498 -0.00481 1.59075 A40 1.58889 0.00040 0.00000 0.01009 0.01144 1.60033 D1 0.57535 0.00064 0.00000 0.02595 0.02651 0.60186 D2 -2.78536 0.00025 0.00000 -0.01639 -0.01665 -2.80201 D3 -3.00558 0.00013 0.00000 0.01582 0.01691 -2.98867 D4 -0.08310 -0.00026 0.00000 -0.02651 -0.02625 -0.10935 D5 -1.76192 -0.00074 0.00000 -0.01663 -0.01557 -1.77749 D6 1.79673 -0.00014 0.00000 -0.00725 -0.00654 1.79019 D7 0.01664 -0.00032 0.00000 -0.04106 -0.04136 -0.02472 D8 2.92524 -0.00023 0.00000 -0.02245 -0.02322 2.90202 D9 -2.90690 0.00000 0.00000 0.00003 0.00033 -2.90658 D10 0.00170 0.00010 0.00000 0.01864 0.01847 0.02017 D11 1.01737 0.00034 0.00000 0.01460 0.01417 1.03154 D12 3.00651 -0.00010 0.00000 0.02038 0.01987 3.02637 D13 -0.58901 -0.00023 0.00000 0.03697 0.03672 -0.55229 D14 1.43785 0.00024 0.00000 0.01876 0.01750 1.45535 D15 -1.89035 0.00035 0.00000 -0.00266 -0.00270 -1.89305 D16 0.09879 -0.00009 0.00000 0.00312 0.00299 0.10179 D17 2.78646 -0.00022 0.00000 0.01971 0.01985 2.80630 D18 -1.46986 0.00025 0.00000 0.00150 0.00062 -1.46924 D19 -0.90454 -0.00040 0.00000 0.07028 0.07030 -0.83424 D20 -3.03653 -0.00012 0.00000 0.06475 0.06492 -2.97161 D21 -3.09069 -0.00013 0.00000 0.07735 0.07730 -3.01339 D22 1.06051 0.00016 0.00000 0.07183 0.07192 1.13243 D23 -0.41589 -0.00001 0.00000 -0.07017 -0.06851 -0.48440 D24 -1.77279 -0.00011 0.00000 -0.09287 -0.09187 -1.86466 D25 1.83019 0.00029 0.00000 -0.07702 -0.07642 1.75377 D26 0.02033 -0.00002 0.00000 -0.06096 -0.06072 -0.04039 D27 -1.33657 -0.00012 0.00000 -0.08366 -0.08407 -1.42064 D28 2.26641 0.00028 0.00000 -0.06782 -0.06863 2.19778 D29 1.37182 0.00013 0.00000 -0.06010 -0.05939 1.31243 D30 0.01492 0.00002 0.00000 -0.08280 -0.08275 -0.06783 D31 -2.66528 0.00043 0.00000 -0.06696 -0.06730 -2.73259 D32 -2.22759 -0.00036 0.00000 -0.04042 -0.03906 -2.26665 D33 2.69870 -0.00046 0.00000 -0.06313 -0.06242 2.63628 D34 0.01849 -0.00006 0.00000 -0.04728 -0.04697 -0.02848 D35 2.00456 0.00009 0.00000 0.08384 0.08339 2.08796 D36 -2.21092 -0.00020 0.00000 0.09529 0.09438 -2.11655 D37 -0.27695 0.00004 0.00000 0.10469 0.10503 -0.17192 D38 -1.02537 0.00001 0.00000 -0.01765 -0.01659 -1.04195 D39 1.89711 -0.00038 0.00000 -0.05999 -0.05974 1.83736 D40 0.85099 0.00055 0.00000 0.09626 0.09714 0.94814 D41 2.98677 0.00024 0.00000 0.10002 0.10057 3.08734 D42 -1.28645 0.00041 0.00000 0.09702 0.09734 -1.18911 D43 -1.25050 0.00021 0.00000 0.09400 0.09422 -1.15628 D44 0.88527 -0.00010 0.00000 0.09776 0.09766 0.98293 D45 2.89524 0.00008 0.00000 0.09475 0.09442 2.98966 D46 3.03693 0.00017 0.00000 0.08462 0.08530 3.12223 D47 -1.11049 -0.00014 0.00000 0.08838 0.08873 -1.02175 D48 0.89948 0.00003 0.00000 0.08538 0.08550 0.98498 D49 1.23467 -0.00029 0.00000 0.06070 0.06116 1.29582 D50 -0.95148 -0.00001 0.00000 0.06778 0.06816 -0.88332 D51 1.19675 -0.00007 0.00000 0.07902 0.07913 1.27588 D52 -0.93524 0.00022 0.00000 0.07349 0.07375 -0.86149 D53 -2.94723 0.00005 0.00000 0.06944 0.06999 -2.87724 D54 0.03185 -0.00008 0.00000 -0.09193 -0.09189 -0.06004 D55 1.81956 0.00005 0.00000 -0.08186 -0.08277 1.73679 D56 -1.77985 -0.00043 0.00000 -0.06218 -0.06244 -1.84229 Item Value Threshold Converged? Maximum Force 0.003884 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.192078 0.001800 NO RMS Displacement 0.042456 0.001200 NO Predicted change in Energy=-2.006091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130749 0.020353 0.095097 2 6 0 -0.022668 -0.183027 1.438284 3 6 0 1.078066 -0.207108 2.290065 4 6 0 2.356615 -0.058051 1.821274 5 6 0 2.212262 1.966476 0.847730 6 6 0 1.091324 1.988190 0.066369 7 1 0 -0.999484 -0.083639 1.874612 8 1 0 0.899205 -0.144104 3.348627 9 1 0 0.991023 -0.362557 -0.416215 10 1 0 -0.729315 0.176492 -0.527764 11 1 0 3.170387 0.024538 2.516907 12 1 0 2.635148 -0.405081 0.846406 13 1 0 3.179712 1.850728 0.397178 14 1 0 2.204913 2.445308 1.804796 15 1 0 1.181769 1.952267 -1.002542 16 1 0 0.202194 2.462676 0.428307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367133 0.000000 3 C 2.401465 1.392022 0.000000 4 C 2.817856 2.413148 1.369916 0.000000 5 C 2.947295 3.156585 2.844503 2.251074 0.000000 6 C 2.189957 2.799520 3.124793 2.977878 1.366565 7 H 2.110667 1.074444 2.122277 3.356620 3.946235 8 H 3.347093 2.121503 1.075413 2.112878 3.526067 9 H 1.071508 2.121077 2.712139 2.638925 2.917769 10 H 1.073333 2.119894 3.369560 3.885351 3.707951 11 H 3.886461 3.376701 2.117292 1.073756 2.734095 12 H 2.649052 2.731962 2.132569 1.071624 2.408966 13 H 3.568992 3.933866 3.497803 2.519718 1.073477 14 H 3.620171 3.464765 2.922428 2.508006 1.070191 15 H 2.457996 3.459448 3.938898 3.659997 2.117930 16 H 2.465984 2.840839 3.370615 3.596658 2.112464 6 7 8 9 10 6 C 0.000000 7 H 3.454518 0.000000 8 H 3.918776 2.404453 0.000000 9 H 2.401865 3.047589 3.772292 0.000000 10 H 2.636280 2.431475 4.216784 1.806260 0.000000 11 H 3.766108 4.220435 2.424555 3.674599 4.949827 12 H 2.952897 3.790921 3.056586 2.073444 3.680514 13 H 2.118890 4.836348 4.229789 3.217235 4.351905 14 H 2.114513 4.082721 3.285323 3.780281 4.381559 15 H 1.073332 4.144972 4.838107 2.395531 2.651609 16 H 1.070835 3.165368 3.976103 3.052443 2.647342 11 12 13 14 15 11 H 0.000000 12 H 1.805997 0.000000 13 H 2.797911 2.363690 0.000000 14 H 2.701735 3.037817 1.812497 0.000000 15 H 4.478533 3.329866 2.441578 3.028376 0.000000 16 H 4.372292 3.783927 3.039911 2.430207 1.807598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368472 -1.406875 0.514060 2 6 0 -1.260613 -0.748961 -0.286119 3 6 0 -1.313848 0.641869 -0.308100 4 6 0 -0.501337 1.407703 0.485622 5 6 0 1.527762 0.728794 -0.213789 6 6 0 1.536373 -0.637399 -0.244481 7 1 0 -1.753300 -1.287852 -1.074335 8 1 0 -1.862387 1.113948 -1.103562 9 1 0 -0.102485 -1.007226 1.472007 10 1 0 -0.240551 -2.468314 0.419040 11 1 0 -0.495085 2.474672 0.365242 12 1 0 -0.182280 1.064558 1.449382 13 1 0 2.011410 1.251733 0.589313 14 1 0 1.418562 1.282267 -1.123213 15 1 0 2.079654 -1.187263 0.500191 16 1 0 1.407272 -1.147313 -1.177223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4547871 3.6158547 2.3616856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7256748449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602806896 A.U. after 14 cycles Convg = 0.4183D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001554876 -0.003360849 -0.001917839 2 6 -0.002435743 0.002745559 -0.000555387 3 6 0.005337226 -0.002339227 0.002239608 4 6 -0.002571126 -0.001919763 0.002331880 5 6 0.004661796 0.000294131 0.003405982 6 6 -0.004110190 0.003372307 -0.004120995 7 1 -0.000278625 -0.000505803 -0.000366160 8 1 0.000954941 0.000013415 -0.000513608 9 1 -0.000056969 0.001773479 -0.000564432 10 1 -0.000698947 -0.000431291 -0.000429011 11 1 0.000626610 0.001541657 -0.000234446 12 1 -0.000679123 0.000896371 0.000577378 13 1 0.000233170 0.000096159 0.000172213 14 1 0.000689175 -0.001171567 0.000978785 15 1 -0.000140369 -0.001751510 -0.000533447 16 1 0.000023050 0.000746933 -0.000470522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005337226 RMS 0.001947159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007323332 RMS 0.001026175 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04355 0.00249 0.01639 0.01767 0.02007 Eigenvalues --- 0.02140 0.02989 0.03519 0.04382 0.04812 Eigenvalues --- 0.05386 0.05524 0.05837 0.06402 0.06477 Eigenvalues --- 0.07076 0.07277 0.07671 0.08257 0.08975 Eigenvalues --- 0.09572 0.10122 0.10490 0.14196 0.15164 Eigenvalues --- 0.15825 0.16528 0.18546 0.31117 0.32785 Eigenvalues --- 0.34533 0.36016 0.36018 0.36245 0.36256 Eigenvalues --- 0.36655 0.37224 0.37229 0.37240 0.37558 Eigenvalues --- 0.39746 0.462081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D1 D2 A32 1 0.56337 0.30763 -0.23510 -0.23267 0.21351 A34 D17 D31 R11 R16 1 -0.19238 0.17489 -0.15758 0.15127 0.14698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03385 -0.09483 0.00284 -0.04355 2 R2 -0.01182 -0.00577 -0.00103 0.00249 3 R3 -0.00962 -0.00126 -0.00175 0.01639 4 R4 -0.05759 0.11607 0.00026 0.01767 5 R5 -0.01172 0.00030 -0.00074 0.02007 6 R6 0.03862 -0.09389 0.00024 0.02140 7 R7 -0.01107 -0.00007 0.00046 0.02989 8 R8 0.04106 0.30763 0.00008 0.03519 9 R9 -0.00933 -0.00081 -0.00017 0.04382 10 R10 -0.01090 -0.00779 -0.00038 0.04812 11 R11 0.28695 0.15127 -0.00059 0.05386 12 R12 0.01605 -0.06002 -0.00038 0.05524 13 R13 0.32165 0.07222 0.00025 0.05837 14 R14 0.00236 0.00375 -0.00027 0.06402 15 R15 0.00064 0.00065 0.00087 0.06477 16 R16 0.22979 0.14698 0.00061 0.07076 17 R17 0.00226 0.00003 -0.00050 0.07277 18 R18 0.00057 -0.00040 -0.00024 0.07671 19 R19 -0.08654 0.56337 0.00005 0.08257 20 A1 -0.06747 0.03967 0.00001 0.08975 21 A2 -0.01034 0.03483 0.00167 0.09572 22 A3 -0.00042 0.02994 -0.00043 0.10122 23 A4 -0.04744 0.04120 -0.00083 0.10490 24 A5 0.00526 -0.01494 0.00052 0.14196 25 A6 0.02136 -0.02483 0.00002 0.15164 26 A7 -0.03854 0.02431 -0.00093 0.15825 27 A8 0.01946 -0.02499 0.00015 0.16528 28 A9 0.00502 -0.01148 -0.00162 0.18546 29 A10 0.08302 0.01877 -0.00103 0.31117 30 A11 -0.01773 0.03135 -0.00044 0.32785 31 A12 -0.04440 0.01003 0.00046 0.34533 32 A13 0.08948 0.05296 0.00035 0.36016 33 A14 -0.06334 -0.06458 -0.00047 0.36018 34 A15 -0.01085 0.01923 0.00026 0.36245 35 A16 -0.04621 -0.07072 0.00062 0.36256 36 A17 0.12467 -0.12773 0.00128 0.36655 37 A18 -0.04787 0.03809 -0.00038 0.37224 38 A19 0.07781 -0.04457 -0.00021 0.37229 39 A20 -0.04674 0.05923 -0.00021 0.37240 40 A21 -0.00450 0.03174 -0.00269 0.37558 41 A22 -0.01223 0.03897 0.00215 0.39746 42 A23 0.11091 -0.04061 0.00908 0.46208 43 A24 0.10755 -0.09216 0.000001000.00000 44 A25 -0.05391 -0.04379 0.000001000.00000 45 A26 0.00088 -0.03662 0.000001000.00000 46 A27 -0.02777 0.04470 0.000001000.00000 47 A28 0.00969 0.02120 0.000001000.00000 48 A29 0.08376 -0.01958 0.000001000.00000 49 A30 0.09535 -0.09094 0.000001000.00000 50 A31 -0.07057 0.00867 0.000001000.00000 51 A32 -0.14421 0.21351 0.000001000.00000 52 A33 0.11140 -0.03120 0.000001000.00000 53 A34 0.16918 -0.19238 0.000001000.00000 54 A35 -0.10081 -0.02489 0.000001000.00000 55 A36 0.15319 -0.10645 0.000001000.00000 56 A37 0.13749 -0.07010 0.000001000.00000 57 A38 -0.00436 -0.05513 0.000001000.00000 58 A39 0.06906 -0.03729 0.000001000.00000 59 A40 0.12375 -0.07147 0.000001000.00000 60 D1 0.26650 -0.23510 0.000001000.00000 61 D2 0.17840 -0.23267 0.000001000.00000 62 D3 0.06658 0.03921 0.000001000.00000 63 D4 -0.02153 0.04164 0.000001000.00000 64 D5 -0.22378 0.14664 0.000001000.00000 65 D6 -0.03277 -0.11473 0.000001000.00000 66 D7 -0.00551 0.02727 0.000001000.00000 67 D8 -0.07972 -0.03929 0.000001000.00000 68 D9 0.08396 0.02355 0.000001000.00000 69 D10 0.00975 -0.04301 0.000001000.00000 70 D11 -0.02390 -0.00674 0.000001000.00000 71 D12 -0.05184 -0.05897 0.000001000.00000 72 D13 -0.24741 0.10611 0.000001000.00000 73 D14 -0.04850 -0.00934 0.000001000.00000 74 D15 0.04941 0.06204 0.000001000.00000 75 D16 0.02147 0.00981 0.000001000.00000 76 D17 -0.17410 0.17489 0.000001000.00000 77 D18 0.02481 0.05943 0.000001000.00000 78 D19 -0.02031 0.05477 0.000001000.00000 79 D20 -0.03569 0.02948 0.000001000.00000 80 D21 -0.01218 0.03812 0.000001000.00000 81 D22 -0.02756 0.01283 0.000001000.00000 82 D23 0.04924 -0.00628 0.000001000.00000 83 D24 -0.04726 0.03573 0.000001000.00000 84 D25 0.18062 -0.14246 0.000001000.00000 85 D26 0.01017 -0.00863 0.000001000.00000 86 D27 -0.08633 0.03338 0.000001000.00000 87 D28 0.14156 -0.14481 0.000001000.00000 88 D29 0.11218 -0.02141 0.000001000.00000 89 D30 0.01568 0.02061 0.000001000.00000 90 D31 0.24356 -0.15758 0.000001000.00000 91 D32 -0.08441 0.03772 0.000001000.00000 92 D33 -0.18090 0.07973 0.000001000.00000 93 D34 0.04698 -0.09845 0.000001000.00000 94 D35 0.01201 -0.03247 0.000001000.00000 95 D36 -0.01476 0.02015 0.000001000.00000 96 D37 -0.05926 0.02485 0.000001000.00000 97 D38 0.01541 0.00191 0.000001000.00000 98 D39 -0.07269 0.00434 0.000001000.00000 99 D40 -0.00583 -0.01032 0.000001000.00000 100 D41 -0.00695 0.00819 0.000001000.00000 101 D42 -0.07028 0.01275 0.000001000.00000 102 D43 0.01935 -0.00819 0.000001000.00000 103 D44 0.01823 0.01032 0.000001000.00000 104 D45 -0.04510 0.01489 0.000001000.00000 105 D46 -0.01193 0.00553 0.000001000.00000 106 D47 -0.01305 0.02404 0.000001000.00000 107 D48 -0.07638 0.02861 0.000001000.00000 108 D49 0.01076 0.07729 0.000001000.00000 109 D50 0.01889 0.06064 0.000001000.00000 110 D51 -0.03848 0.04721 0.000001000.00000 111 D52 -0.05386 0.02192 0.000001000.00000 112 D53 -0.00741 0.06973 0.000001000.00000 113 D54 0.02279 -0.02605 0.000001000.00000 114 D55 0.08572 -0.04117 0.000001000.00000 115 D56 -0.11086 0.01796 0.000001000.00000 RFO step: Lambda0=1.837755772D-04 Lambda=-8.48260771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02732681 RMS(Int)= 0.00054415 Iteration 2 RMS(Cart)= 0.00057393 RMS(Int)= 0.00023645 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58351 0.00220 0.00000 0.00672 0.00690 2.59041 R2 2.02486 -0.00063 0.00000 -0.00174 -0.00125 2.02361 R3 2.02831 0.00075 0.00000 0.00166 0.00166 2.02997 R4 2.63054 0.00544 0.00000 0.00409 0.00412 2.63466 R5 2.03040 0.00006 0.00000 0.00007 0.00007 2.03048 R6 2.58877 -0.00245 0.00000 0.00048 0.00033 2.58910 R7 2.03224 -0.00066 0.00000 -0.00167 -0.00167 2.03056 R8 4.25391 0.00081 0.00000 -0.06398 -0.06432 4.18960 R9 2.02910 0.00044 0.00000 0.00108 0.00108 2.03019 R10 2.02508 -0.00060 0.00000 -0.00149 -0.00137 2.02370 R11 4.73944 -0.00023 0.00000 -0.03569 -0.03548 4.70396 R12 2.58243 0.00732 0.00000 0.01839 0.01836 2.60080 R13 4.55229 -0.00043 0.00000 -0.03878 -0.03881 4.51348 R14 2.02858 0.00013 0.00000 0.00035 0.00035 2.02893 R15 2.02237 0.00047 0.00000 0.00084 0.00097 2.02334 R16 4.53887 0.00016 0.00000 -0.03131 -0.03146 4.50741 R17 2.02830 0.00058 0.00000 0.00106 0.00106 2.02937 R18 2.02359 0.00015 0.00000 -0.00001 -0.00001 2.02357 R19 4.13842 0.00177 0.00000 0.01984 0.01976 4.15818 A1 2.10106 -0.00018 0.00000 0.00446 0.00467 2.10574 A2 2.09655 0.00042 0.00000 -0.00147 -0.00170 2.09484 A3 2.00248 -0.00006 0.00000 -0.00172 -0.00163 2.00085 A4 2.11183 0.00053 0.00000 0.00637 0.00643 2.11826 A5 2.07973 -0.00064 0.00000 -0.00249 -0.00271 2.07701 A6 2.06236 0.00025 0.00000 0.00254 0.00229 2.06465 A7 2.12554 0.00018 0.00000 -0.00392 -0.00409 2.12146 A8 2.05984 0.00069 0.00000 0.00481 0.00480 2.06465 A9 2.07795 -0.00091 0.00000 -0.00277 -0.00269 2.07526 A10 1.75789 0.00069 0.00000 0.01238 0.01222 1.77011 A11 2.08748 0.00043 0.00000 0.00430 0.00445 2.09193 A12 2.11607 -0.00030 0.00000 -0.00693 -0.00705 2.10902 A13 1.62522 0.00073 0.00000 -0.00510 -0.00520 1.62003 A14 1.83341 -0.00087 0.00000 -0.01614 -0.01614 1.81727 A15 2.00125 0.00009 0.00000 -0.00070 -0.00072 2.00053 A16 1.54412 -0.00090 0.00000 -0.00450 -0.00415 1.53996 A17 1.91026 -0.00036 0.00000 0.01862 0.01839 1.92865 A18 1.89038 0.00042 0.00000 0.01040 0.00992 1.90030 A19 1.59755 -0.00013 0.00000 -0.00643 -0.00647 1.59108 A20 1.73080 0.00029 0.00000 -0.01284 -0.01323 1.71757 A21 2.09552 -0.00012 0.00000 -0.00438 -0.00429 2.09123 A22 2.09277 0.00046 0.00000 0.00040 0.00035 2.09311 A23 1.30302 0.00004 0.00000 0.00722 0.00756 1.31058 A24 2.02882 -0.00076 0.00000 0.02153 0.02147 2.05029 A25 2.01504 -0.00022 0.00000 -0.00300 -0.00309 2.01195 A26 1.70478 -0.00041 0.00000 0.01735 0.01713 1.72191 A27 2.09412 0.00068 0.00000 -0.00350 -0.00349 2.09064 A28 2.08847 -0.00036 0.00000 0.00422 0.00434 2.09281 A29 1.33941 -0.00043 0.00000 -0.02345 -0.02306 1.31635 A30 2.05658 0.00055 0.00000 -0.00496 -0.00540 2.05118 A31 2.00579 -0.00009 0.00000 0.00197 0.00189 2.00767 A32 1.14604 0.00082 0.00000 0.02369 0.02373 1.16976 A33 1.76785 -0.00031 0.00000 0.00636 0.00606 1.77392 A34 1.53348 -0.00063 0.00000 -0.02621 -0.02623 1.50725 A35 1.78559 0.00045 0.00000 0.01573 0.01592 1.80150 A36 1.48517 -0.00050 0.00000 0.01013 0.01027 1.49544 A37 1.58687 -0.00065 0.00000 0.01201 0.01228 1.59915 A38 1.91560 -0.00077 0.00000 -0.00549 -0.00621 1.90938 A39 1.59075 -0.00049 0.00000 0.00279 0.00281 1.59356 A40 1.60033 0.00076 0.00000 -0.00265 -0.00207 1.59825 D1 0.60186 -0.00106 0.00000 -0.01503 -0.01481 0.58705 D2 -2.80201 -0.00039 0.00000 0.01353 0.01343 -2.78858 D3 -2.98867 -0.00061 0.00000 -0.01222 -0.01178 -3.00045 D4 -0.10935 0.00006 0.00000 0.01634 0.01646 -0.09289 D5 -1.77749 0.00075 0.00000 0.00772 0.00814 -1.76935 D6 1.79019 0.00020 0.00000 0.00509 0.00539 1.79558 D7 -0.02472 0.00034 0.00000 0.02462 0.02452 -0.00021 D8 2.90202 -0.00005 0.00000 0.01424 0.01394 2.91597 D9 -2.90658 -0.00019 0.00000 -0.00292 -0.00279 -2.90936 D10 0.02017 -0.00058 0.00000 -0.01330 -0.01336 0.00681 D11 1.03154 -0.00036 0.00000 -0.00707 -0.00725 1.02429 D12 3.02637 -0.00076 0.00000 -0.01633 -0.01653 3.00984 D13 -0.55229 -0.00013 0.00000 -0.02527 -0.02536 -0.57766 D14 1.45535 -0.00016 0.00000 -0.00849 -0.00900 1.44635 D15 -1.89305 -0.00017 0.00000 0.00251 0.00249 -1.89055 D16 0.10179 -0.00056 0.00000 -0.00674 -0.00679 0.09500 D17 2.80630 0.00007 0.00000 -0.01568 -0.01562 2.79069 D18 -1.46924 0.00003 0.00000 0.00109 0.00074 -1.46849 D19 -0.83424 0.00005 0.00000 -0.04522 -0.04528 -0.87952 D20 -2.97161 0.00013 0.00000 -0.04037 -0.04035 -3.01196 D21 -3.01339 -0.00039 0.00000 -0.04895 -0.04900 -3.06238 D22 1.13243 -0.00031 0.00000 -0.04411 -0.04407 1.08836 D23 -0.48440 -0.00025 0.00000 0.04148 0.04214 -0.44226 D24 -1.86466 0.00046 0.00000 0.05891 0.05930 -1.80536 D25 1.75377 -0.00009 0.00000 0.05204 0.05229 1.80605 D26 -0.04039 -0.00039 0.00000 0.03733 0.03740 -0.00299 D27 -1.42064 0.00031 0.00000 0.05476 0.05456 -1.36608 D28 2.19778 -0.00023 0.00000 0.04789 0.04755 2.24533 D29 1.31243 -0.00019 0.00000 0.03836 0.03864 1.35107 D30 -0.06783 0.00052 0.00000 0.05579 0.05580 -0.01203 D31 -2.73259 -0.00002 0.00000 0.04891 0.04879 -2.68380 D32 -2.26665 0.00006 0.00000 0.01951 0.02005 -2.24660 D33 2.63628 0.00077 0.00000 0.03694 0.03721 2.67349 D34 -0.02848 0.00023 0.00000 0.03007 0.03019 0.00172 D35 2.08796 -0.00081 0.00000 -0.05467 -0.05482 2.03313 D36 -2.11655 -0.00003 0.00000 -0.06218 -0.06253 -2.17908 D37 -0.17192 -0.00037 0.00000 -0.07086 -0.07082 -0.24274 D38 -1.04195 -0.00008 0.00000 0.01109 0.01151 -1.03044 D39 1.83736 0.00059 0.00000 0.03965 0.03975 1.87711 D40 0.94814 -0.00087 0.00000 -0.06134 -0.06099 0.88714 D41 3.08734 -0.00054 0.00000 -0.06533 -0.06513 3.02221 D42 -1.18911 -0.00062 0.00000 -0.06334 -0.06320 -1.25232 D43 -1.15628 -0.00054 0.00000 -0.06088 -0.06074 -1.21702 D44 0.98293 -0.00020 0.00000 -0.06487 -0.06488 0.91804 D45 2.98966 -0.00028 0.00000 -0.06288 -0.06295 2.92670 D46 3.12223 -0.00036 0.00000 -0.05421 -0.05391 3.06832 D47 -1.02175 -0.00002 0.00000 -0.05820 -0.05805 -1.07981 D48 0.98498 -0.00010 0.00000 -0.05621 -0.05612 0.92885 D49 1.29582 0.00037 0.00000 -0.03762 -0.03748 1.25835 D50 -0.88332 -0.00006 0.00000 -0.04136 -0.04120 -0.92452 D51 1.27588 -0.00033 0.00000 -0.05039 -0.05034 1.22553 D52 -0.86149 -0.00025 0.00000 -0.04555 -0.04542 -0.90691 D53 -2.87724 0.00000 0.00000 -0.04280 -0.04255 -2.91978 D54 -0.06004 -0.00034 0.00000 0.05693 0.05690 -0.00314 D55 1.73679 -0.00028 0.00000 0.05381 0.05340 1.79019 D56 -1.84229 -0.00002 0.00000 0.03496 0.03481 -1.80748 Item Value Threshold Converged? Maximum Force 0.007323 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.125192 0.001800 NO RMS Displacement 0.027288 0.001200 NO Predicted change in Energy=-3.782690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108108 0.025308 0.100837 2 6 0 -0.024314 -0.180176 1.449647 3 6 0 1.086843 -0.214452 2.291048 4 6 0 2.357582 -0.044835 1.807722 5 6 0 2.207769 1.959960 0.873046 6 6 0 1.107697 1.984815 0.046380 7 1 0 -0.998619 -0.100451 1.895613 8 1 0 0.923990 -0.166193 3.352067 9 1 0 0.961551 -0.348362 -0.427101 10 1 0 -0.763828 0.177350 -0.507885 11 1 0 3.181992 0.045303 2.490662 12 1 0 2.623906 -0.391546 0.830130 13 1 0 3.190241 1.860933 0.451511 14 1 0 2.167148 2.436994 1.830750 15 1 0 1.238116 1.916175 -1.017354 16 1 0 0.213720 2.482638 0.362058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370784 0.000000 3 C 2.410898 1.394202 0.000000 4 C 2.824625 2.412460 1.370093 0.000000 5 C 2.957661 3.145607 2.827592 2.217040 0.000000 6 C 2.200412 2.817409 3.142571 2.963785 1.376282 7 H 2.112316 1.074482 2.125680 3.357812 3.946119 8 H 3.357503 2.125717 1.074528 2.110667 3.509153 9 H 1.070847 2.126594 2.724329 2.652445 2.927762 10 H 1.074213 2.122885 3.378242 3.892892 3.730289 11 H 3.893639 3.378601 2.120606 1.074329 2.689182 12 H 2.652334 2.727920 2.127959 1.070898 2.388428 13 H 3.604446 3.936466 3.480719 2.482857 1.073661 14 H 3.612267 3.434723 2.899845 2.489231 1.070705 15 H 2.470354 3.474840 3.938018 3.616603 2.125031 16 H 2.473432 2.886189 3.428942 3.615827 2.123801 6 7 8 9 10 6 C 0.000000 7 H 3.493502 0.000000 8 H 3.948183 2.412883 0.000000 9 H 2.385217 3.049381 3.783742 0.000000 10 H 2.660215 2.430864 4.226817 1.805501 0.000000 11 H 3.746855 4.225261 2.425968 3.687638 4.957642 12 H 2.925790 3.787172 3.049699 2.084688 3.686553 13 H 2.125198 4.845513 4.202185 3.258835 4.403357 14 H 2.123883 4.057698 3.261354 3.782799 4.377879 15 H 1.073895 4.189885 4.850440 2.356484 2.700158 16 H 1.070829 3.239430 4.057208 3.032587 2.650803 11 12 13 14 15 11 H 0.000000 12 H 1.805453 0.000000 13 H 2.730333 2.353242 0.000000 14 H 2.680592 3.034881 1.811316 0.000000 15 H 4.425494 3.264842 2.443646 3.040732 0.000000 16 H 4.391149 3.780082 3.042071 2.444386 1.809156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403528 1.415182 0.496189 2 6 0 1.281254 0.716091 -0.291159 3 6 0 1.303699 -0.677930 -0.291850 4 6 0 0.451292 -1.409037 0.493032 5 6 0 -1.523095 -0.707608 -0.231577 6 6 0 -1.535075 0.668620 -0.229260 7 1 0 1.807910 1.234349 -1.071257 8 1 0 1.852077 -1.178129 -1.068826 9 1 0 0.112113 1.039211 1.455582 10 1 0 0.313452 2.479946 0.386200 11 1 0 0.406505 -2.476822 0.383427 12 1 0 0.138587 -1.045302 1.450494 13 1 0 -2.025658 -1.247208 0.548815 14 1 0 -1.407598 -1.239234 -1.153773 15 1 0 -2.056576 1.196242 0.547208 16 1 0 -1.430427 1.205042 -1.150115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448081 3.6259744 2.3557967 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5659980934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603187622 A.U. after 14 cycles Convg = 0.4067D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237597 -0.000018755 0.000224829 2 6 0.000188906 0.000019807 0.000007728 3 6 -0.000329585 -0.000526499 0.000057749 4 6 -0.000031867 -0.000007298 -0.000338848 5 6 -0.000157758 -0.000842658 0.000448811 6 6 -0.000382726 0.000281970 -0.000173943 7 1 0.000001336 0.000037643 -0.000085547 8 1 -0.000007126 0.000209154 -0.000050794 9 1 0.000026872 0.000131191 -0.000178181 10 1 -0.000117532 -0.000079503 0.000063122 11 1 0.000059797 0.000574751 -0.000143374 12 1 -0.000032743 0.000084079 0.000075352 13 1 0.000019728 0.000085455 0.000008666 14 1 0.000201110 -0.000009469 0.000020513 15 1 0.000134751 -0.000293363 0.000053033 16 1 0.000189239 0.000353495 0.000010885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842658 RMS 0.000235187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349769 RMS 0.000100060 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04409 0.00274 0.01613 0.01768 0.02026 Eigenvalues --- 0.02153 0.02951 0.03535 0.04343 0.04739 Eigenvalues --- 0.05367 0.05512 0.05827 0.06339 0.06469 Eigenvalues --- 0.07093 0.07308 0.07689 0.08261 0.08949 Eigenvalues --- 0.09565 0.10112 0.10439 0.14205 0.15250 Eigenvalues --- 0.15828 0.16543 0.18492 0.30993 0.32680 Eigenvalues --- 0.34520 0.36016 0.36018 0.36245 0.36256 Eigenvalues --- 0.36636 0.37224 0.37229 0.37240 0.37571 Eigenvalues --- 0.39710 0.463271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D1 D2 A32 1 0.56427 0.31191 -0.23253 -0.23169 0.21308 A34 D17 D31 R11 R16 1 -0.18890 0.17352 -0.15879 0.15653 0.15025 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03550 -0.09415 -0.00007 -0.04409 2 R2 -0.01370 -0.00588 -0.00024 0.00274 3 R3 -0.00889 -0.00127 -0.00017 0.01613 4 R4 -0.05479 0.11639 -0.00001 0.01768 5 R5 -0.01152 0.00054 0.00001 0.02026 6 R6 0.03967 -0.09417 -0.00006 0.02153 7 R7 -0.01149 -0.00006 0.00025 0.02951 8 R8 0.01602 0.31191 0.00011 0.03535 9 R9 -0.00881 -0.00075 0.00001 0.04343 10 R10 -0.01026 -0.00776 -0.00005 0.04739 11 R11 0.26863 0.15653 -0.00004 0.05367 12 R12 0.02221 -0.06010 0.00016 0.05512 13 R13 0.30273 0.07754 0.00007 0.05827 14 R14 0.00244 0.00381 0.00002 0.06339 15 R15 0.00157 0.00082 -0.00004 0.06469 16 R16 0.21520 0.15025 0.00016 0.07093 17 R17 0.00259 0.00015 0.00014 0.07308 18 R18 0.00055 -0.00039 0.00004 0.07689 19 R19 -0.08020 0.56427 0.00009 0.08261 20 A1 -0.06354 0.03896 -0.00026 0.08949 21 A2 -0.01033 0.03484 0.00042 0.09565 22 A3 -0.00229 0.02897 0.00003 0.10112 23 A4 -0.04523 0.04020 -0.00062 0.10439 24 A5 0.00596 -0.01425 0.00025 0.14205 25 A6 0.02322 -0.02507 0.00014 0.15250 26 A7 -0.03887 0.02481 -0.00002 0.15828 27 A8 0.02037 -0.02524 0.00014 0.16543 28 A9 0.00327 -0.01184 -0.00020 0.18492 29 A10 0.08560 0.01860 -0.00007 0.30993 30 A11 -0.01593 0.02982 0.00010 0.32680 31 A12 -0.04839 0.01222 -0.00002 0.34520 32 A13 0.08673 0.05200 -0.00001 0.36016 33 A14 -0.06793 -0.06380 -0.00004 0.36018 34 A15 -0.01025 0.01949 0.00003 0.36245 35 A16 -0.04697 -0.07045 0.00002 0.36256 36 A17 0.12943 -0.12650 -0.00020 0.36636 37 A18 -0.04491 0.03745 0.00001 0.37224 38 A19 0.07541 -0.04433 0.00001 0.37229 39 A20 -0.04952 0.05802 0.00002 0.37240 40 A21 -0.00689 0.03092 0.00008 0.37571 41 A22 -0.01347 0.03949 0.00018 0.39710 42 A23 0.11247 -0.04026 -0.00017 0.46327 43 A24 0.11294 -0.09069 0.000001000.00000 44 A25 -0.05497 -0.04245 0.000001000.00000 45 A26 0.00536 -0.03464 0.000001000.00000 46 A27 -0.02840 0.04437 0.000001000.00000 47 A28 0.01147 0.02094 0.000001000.00000 48 A29 0.07443 -0.01901 0.000001000.00000 49 A30 0.09268 -0.09214 0.000001000.00000 50 A31 -0.06857 0.00802 0.000001000.00000 51 A32 -0.13455 0.21308 0.000001000.00000 52 A33 0.11147 -0.03232 0.000001000.00000 53 A34 0.15686 -0.18890 0.000001000.00000 54 A35 -0.09312 -0.02512 0.000001000.00000 55 A36 0.15604 -0.10598 0.000001000.00000 56 A37 0.14070 -0.06964 0.000001000.00000 57 A38 -0.00634 -0.05415 0.000001000.00000 58 A39 0.06861 -0.03890 0.000001000.00000 59 A40 0.12226 -0.07046 0.000001000.00000 60 D1 0.25835 -0.23253 0.000001000.00000 61 D2 0.18213 -0.23169 0.000001000.00000 62 D3 0.06126 0.03991 0.000001000.00000 63 D4 -0.01495 0.04076 0.000001000.00000 64 D5 -0.21906 0.14726 0.000001000.00000 65 D6 -0.03108 -0.11264 0.000001000.00000 66 D7 0.00437 0.02428 0.000001000.00000 67 D8 -0.07249 -0.03990 0.000001000.00000 68 D9 0.08222 0.02212 0.000001000.00000 69 D10 0.00536 -0.04206 0.000001000.00000 70 D11 -0.02610 -0.00438 0.000001000.00000 71 D12 -0.05702 -0.05646 0.000001000.00000 72 D13 -0.25205 0.10733 0.000001000.00000 73 D14 -0.05186 -0.00634 0.000001000.00000 74 D15 0.04911 0.06182 0.000001000.00000 75 D16 0.01820 0.00973 0.000001000.00000 76 D17 -0.17684 0.17352 0.000001000.00000 77 D18 0.02336 0.05985 0.000001000.00000 78 D19 -0.03772 0.05133 0.000001000.00000 79 D20 -0.05095 0.02734 0.000001000.00000 80 D21 -0.02965 0.03675 0.000001000.00000 81 D22 -0.04288 0.01276 0.000001000.00000 82 D23 0.06304 -0.00478 0.000001000.00000 83 D24 -0.02473 0.03473 0.000001000.00000 84 D25 0.19829 -0.14320 0.000001000.00000 85 D26 0.02198 -0.00690 0.000001000.00000 86 D27 -0.06579 0.03260 0.000001000.00000 87 D28 0.15724 -0.14532 0.000001000.00000 88 D29 0.12403 -0.02038 0.000001000.00000 89 D30 0.03626 0.01913 0.000001000.00000 90 D31 0.25929 -0.15879 0.000001000.00000 91 D32 -0.07645 0.03798 0.000001000.00000 92 D33 -0.16422 0.07749 0.000001000.00000 93 D34 0.05880 -0.10043 0.000001000.00000 94 D35 -0.00823 -0.03430 0.000001000.00000 95 D36 -0.03639 0.01836 0.000001000.00000 96 D37 -0.08711 0.02599 0.000001000.00000 97 D38 0.02002 0.00181 0.000001000.00000 98 D39 -0.05619 0.00266 0.000001000.00000 99 D40 -0.03085 -0.00875 0.000001000.00000 100 D41 -0.03379 0.00928 0.000001000.00000 101 D42 -0.09497 0.01304 0.000001000.00000 102 D43 -0.00285 -0.00894 0.000001000.00000 103 D44 -0.00578 0.00909 0.000001000.00000 104 D45 -0.06697 0.01285 0.000001000.00000 105 D46 -0.03299 0.00550 0.000001000.00000 106 D47 -0.03592 0.02353 0.000001000.00000 107 D48 -0.09711 0.02728 0.000001000.00000 108 D49 -0.00405 0.07415 0.000001000.00000 109 D50 0.00401 0.05958 0.000001000.00000 110 D51 -0.05474 0.04425 0.000001000.00000 111 D52 -0.06797 0.02026 0.000001000.00000 112 D53 -0.02107 0.06708 0.000001000.00000 113 D54 0.04300 -0.02837 0.000001000.00000 114 D55 0.10399 -0.04397 0.000001000.00000 115 D56 -0.09649 0.01439 0.000001000.00000 RFO step: Lambda0=1.262118504D-07 Lambda=-3.40941766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00696418 RMS(Int)= 0.00003768 Iteration 2 RMS(Cart)= 0.00003799 RMS(Int)= 0.00001737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59041 -0.00011 0.00000 -0.00225 -0.00225 2.58816 R2 2.02361 -0.00001 0.00000 -0.00018 -0.00015 2.02346 R3 2.02997 0.00005 0.00000 0.00009 0.00009 2.03006 R4 2.63466 -0.00019 0.00000 0.00031 0.00031 2.63497 R5 2.03048 -0.00003 0.00000 -0.00013 -0.00013 2.03034 R6 2.58910 0.00017 0.00000 0.00033 0.00033 2.58943 R7 2.03056 -0.00004 0.00000 -0.00012 -0.00012 2.03045 R8 4.18960 -0.00026 0.00000 -0.01246 -0.01247 4.17713 R9 2.03019 0.00000 0.00000 -0.00004 -0.00004 2.03015 R10 2.02370 -0.00008 0.00000 -0.00015 -0.00014 2.02356 R11 4.70396 -0.00018 0.00000 -0.00200 -0.00199 4.70197 R12 2.60080 0.00002 0.00000 -0.00078 -0.00078 2.60002 R13 4.51348 -0.00016 0.00000 -0.00479 -0.00480 4.50868 R14 2.02893 0.00001 0.00000 0.00016 0.00016 2.02908 R15 2.02334 0.00000 0.00000 0.00007 0.00008 2.02342 R16 4.50741 -0.00004 0.00000 -0.00108 -0.00109 4.50631 R17 2.02937 -0.00002 0.00000 -0.00016 -0.00016 2.02921 R18 2.02357 0.00001 0.00000 -0.00006 -0.00006 2.02352 R19 4.15818 0.00009 0.00000 0.01572 0.01571 4.17389 A1 2.10574 0.00007 0.00000 0.00275 0.00275 2.10849 A2 2.09484 -0.00010 0.00000 -0.00157 -0.00158 2.09326 A3 2.00085 0.00001 0.00000 0.00047 0.00047 2.00132 A4 2.11826 0.00008 0.00000 0.00181 0.00182 2.12008 A5 2.07701 -0.00014 0.00000 -0.00173 -0.00173 2.07528 A6 2.06465 0.00005 0.00000 -0.00027 -0.00028 2.06437 A7 2.12146 -0.00015 0.00000 -0.00096 -0.00096 2.12050 A8 2.06465 0.00006 0.00000 -0.00055 -0.00057 2.06408 A9 2.07526 0.00007 0.00000 0.00012 0.00011 2.07537 A10 1.77011 0.00009 0.00000 0.00150 0.00150 1.77161 A11 2.09193 0.00015 0.00000 0.00175 0.00174 2.09366 A12 2.10902 -0.00005 0.00000 -0.00064 -0.00064 2.10838 A13 1.62003 0.00010 0.00000 -0.00229 -0.00229 1.61774 A14 1.81727 -0.00035 0.00000 -0.00836 -0.00836 1.80891 A15 2.00053 -0.00002 0.00000 0.00029 0.00029 2.00082 A16 1.53996 -0.00034 0.00000 -0.00526 -0.00524 1.53472 A17 1.92865 0.00007 0.00000 0.00445 0.00443 1.93308 A18 1.90030 0.00009 0.00000 0.00321 0.00318 1.90347 A19 1.59108 -0.00003 0.00000 -0.00312 -0.00311 1.58797 A20 1.71757 0.00007 0.00000 -0.00223 -0.00226 1.71532 A21 2.09123 -0.00003 0.00000 -0.00055 -0.00055 2.09069 A22 2.09311 0.00002 0.00000 0.00016 0.00015 2.09326 A23 1.31058 -0.00003 0.00000 0.00073 0.00075 1.31133 A24 2.05029 0.00003 0.00000 0.00668 0.00668 2.05696 A25 2.01195 -0.00003 0.00000 -0.00207 -0.00207 2.00988 A26 1.72191 -0.00014 0.00000 0.00398 0.00396 1.72587 A27 2.09064 0.00000 0.00000 -0.00144 -0.00144 2.08920 A28 2.09281 -0.00008 0.00000 0.00172 0.00172 2.09453 A29 1.31635 -0.00005 0.00000 -0.00724 -0.00721 1.30914 A30 2.05118 0.00022 0.00000 -0.00257 -0.00260 2.04858 A31 2.00767 0.00008 0.00000 0.00165 0.00165 2.00932 A32 1.16976 0.00006 0.00000 0.00827 0.00827 1.17804 A33 1.77392 0.00008 0.00000 0.00131 0.00129 1.77521 A34 1.50725 -0.00006 0.00000 -0.00809 -0.00808 1.49917 A35 1.80150 0.00005 0.00000 0.00289 0.00290 1.80440 A36 1.49544 0.00006 0.00000 0.00342 0.00343 1.49886 A37 1.59915 0.00003 0.00000 0.00512 0.00513 1.60428 A38 1.90938 -0.00016 0.00000 -0.00294 -0.00299 1.90640 A39 1.59356 -0.00002 0.00000 -0.00045 -0.00046 1.59310 A40 1.59825 0.00023 0.00000 -0.00054 -0.00050 1.59776 D1 0.58705 0.00000 0.00000 -0.00282 -0.00280 0.58425 D2 -2.78858 -0.00003 0.00000 -0.00378 -0.00379 -2.79237 D3 -3.00045 -0.00005 0.00000 0.00154 0.00157 -2.99888 D4 -0.09289 -0.00008 0.00000 0.00058 0.00058 -0.09231 D5 -1.76935 -0.00005 0.00000 0.00311 0.00315 -1.76620 D6 1.79558 0.00002 0.00000 -0.00049 -0.00047 1.79511 D7 -0.00021 -0.00003 0.00000 0.00193 0.00192 0.00171 D8 2.91597 -0.00014 0.00000 -0.00517 -0.00519 2.91077 D9 -2.90936 0.00002 0.00000 0.00308 0.00308 -2.90628 D10 0.00681 -0.00009 0.00000 -0.00402 -0.00402 0.00278 D11 1.02429 0.00002 0.00000 0.00217 0.00216 1.02645 D12 3.00984 -0.00029 0.00000 -0.00635 -0.00637 3.00347 D13 -0.57766 -0.00009 0.00000 -0.00265 -0.00266 -0.58032 D14 1.44635 0.00004 0.00000 0.00096 0.00093 1.44727 D15 -1.89055 0.00013 0.00000 0.00940 0.00940 -1.88116 D16 0.09500 -0.00017 0.00000 0.00088 0.00087 0.09587 D17 2.79069 0.00003 0.00000 0.00458 0.00457 2.79526 D18 -1.46849 0.00016 0.00000 0.00819 0.00816 -1.46033 D19 -0.87952 0.00000 0.00000 -0.01214 -0.01215 -0.89167 D20 -3.01196 0.00003 0.00000 -0.01101 -0.01101 -3.02297 D21 -3.06238 -0.00006 0.00000 -0.01122 -0.01123 -3.07362 D22 1.08836 -0.00004 0.00000 -0.01009 -0.01009 1.07827 D23 -0.44226 -0.00003 0.00000 0.01169 0.01174 -0.43052 D24 -1.80536 0.00011 0.00000 0.01789 0.01791 -1.78745 D25 1.80605 0.00010 0.00000 0.01282 0.01284 1.81889 D26 -0.00299 -0.00003 0.00000 0.01008 0.01009 0.00710 D27 -1.36608 0.00011 0.00000 0.01628 0.01626 -1.34982 D28 2.24533 0.00010 0.00000 0.01121 0.01119 2.25652 D29 1.35107 -0.00002 0.00000 0.00967 0.00969 1.36077 D30 -0.01203 0.00012 0.00000 0.01587 0.01587 0.00384 D31 -2.68380 0.00011 0.00000 0.01080 0.01079 -2.67301 D32 -2.24660 -0.00013 0.00000 0.00304 0.00308 -2.24351 D33 2.67349 0.00000 0.00000 0.00924 0.00926 2.68275 D34 0.00172 0.00000 0.00000 0.00417 0.00418 0.00590 D35 2.03313 -0.00010 0.00000 -0.01541 -0.01543 2.01771 D36 -2.17908 -0.00007 0.00000 -0.01797 -0.01800 -2.19708 D37 -0.24274 -0.00003 0.00000 -0.01922 -0.01921 -0.26195 D38 -1.03044 0.00002 0.00000 0.00534 0.00537 -1.02508 D39 1.87711 -0.00001 0.00000 0.00438 0.00438 1.88149 D40 0.88714 0.00002 0.00000 -0.01511 -0.01509 0.87206 D41 3.02221 -0.00003 0.00000 -0.01761 -0.01759 3.00462 D42 -1.25232 0.00006 0.00000 -0.01599 -0.01598 -1.26830 D43 -1.21702 -0.00003 0.00000 -0.01635 -0.01634 -1.23336 D44 0.91804 -0.00009 0.00000 -0.01884 -0.01885 0.89920 D45 2.92670 0.00000 0.00000 -0.01723 -0.01724 2.90947 D46 3.06832 -0.00003 0.00000 -0.01508 -0.01507 3.05325 D47 -1.07981 -0.00009 0.00000 -0.01758 -0.01757 -1.09738 D48 0.92885 0.00000 0.00000 -0.01596 -0.01596 0.91289 D49 1.25835 0.00006 0.00000 -0.00899 -0.00898 1.24937 D50 -0.92452 -0.00001 0.00000 -0.00807 -0.00806 -0.93258 D51 1.22553 -0.00004 0.00000 -0.01209 -0.01209 1.21344 D52 -0.90691 -0.00002 0.00000 -0.01096 -0.01095 -0.91786 D53 -2.91978 0.00001 0.00000 -0.00894 -0.00892 -2.92871 D54 -0.00314 -0.00003 0.00000 0.01464 0.01462 0.01148 D55 1.79019 -0.00002 0.00000 0.01262 0.01258 1.80277 D56 -1.80748 -0.00014 0.00000 0.00599 0.00597 -1.80151 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.030096 0.001800 NO RMS Displacement 0.006963 0.001200 NO Predicted change in Energy=-1.712897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102100 0.023240 0.103158 2 6 0 -0.024469 -0.183294 1.451162 3 6 0 1.088769 -0.217388 2.290083 4 6 0 2.357749 -0.043825 1.803055 5 6 0 2.205528 1.958684 0.879567 6 6 0 1.113323 1.985973 0.043288 7 1 0 -0.997564 -0.103749 1.899624 8 1 0 0.927997 -0.165342 3.351178 9 1 0 0.953914 -0.345667 -0.430571 10 1 0 -0.773415 0.176060 -0.500299 11 1 0 3.184530 0.052529 2.482236 12 1 0 2.621707 -0.389988 0.824709 13 1 0 3.191801 1.863258 0.465945 14 1 0 2.157607 2.436058 1.836811 15 1 0 1.254042 1.908035 -1.018408 16 1 0 0.218283 2.488876 0.347592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369595 0.000000 3 C 2.411236 1.394364 0.000000 4 C 2.825261 2.412104 1.370267 0.000000 5 C 2.961952 3.144468 2.823472 2.210440 0.000000 6 C 2.208728 2.825315 3.146982 2.960652 1.375870 7 H 2.110137 1.074411 2.125595 3.357237 3.943849 8 H 3.356680 2.125458 1.074466 2.110839 3.500347 9 H 1.070769 2.127091 2.727013 2.655362 2.931387 10 H 1.074263 2.120909 3.377686 3.893325 3.735757 11 H 3.893873 3.378816 2.121790 1.074308 2.675896 12 H 2.653264 2.727162 2.127678 1.070824 2.385891 13 H 3.614352 3.937439 3.475531 2.473960 1.073743 14 H 3.612804 3.430917 2.896316 2.488176 1.070748 15 H 2.477364 3.479515 3.935842 3.603968 2.123723 16 H 2.480445 2.901257 3.443092 3.620810 2.124440 6 7 8 9 10 6 C 0.000000 7 H 3.502680 0.000000 8 H 3.950271 2.412174 0.000000 9 H 2.384639 3.049033 3.786134 0.000000 10 H 2.670403 2.426555 4.224362 1.805749 0.000000 11 H 3.738526 4.225371 2.427852 3.690346 4.957429 12 H 2.920793 3.786356 3.049945 2.087875 3.688212 13 H 2.124564 4.845135 4.191014 3.269745 4.416244 14 H 2.123637 4.050885 3.251542 3.785221 4.377279 15 H 1.073813 4.199038 4.847523 2.348362 2.716387 16 H 1.070798 3.257115 4.070638 3.030071 2.655467 11 12 13 14 15 11 H 0.000000 12 H 1.805544 0.000000 13 H 2.710023 2.351773 0.000000 14 H 2.674389 3.037479 1.810230 0.000000 15 H 4.407289 3.247845 2.441356 3.040973 0.000000 16 H 4.392165 3.780469 3.040924 2.445719 1.810008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425681 1.413770 0.491855 2 6 0 1.292389 0.699178 -0.291705 3 6 0 1.295374 -0.695181 -0.289184 4 6 0 0.430187 -1.411486 0.495666 5 6 0 -1.527576 -0.690883 -0.235048 6 6 0 -1.532110 0.684946 -0.225326 7 1 0 1.825893 1.207939 -1.073302 8 1 0 1.833340 -1.204217 -1.067613 9 1 0 0.124238 1.046882 1.451580 10 1 0 0.352107 2.479211 0.375831 11 1 0 0.364476 -2.478191 0.386311 12 1 0 0.122670 -1.040993 1.452135 13 1 0 -2.036809 -1.231475 0.540429 14 1 0 -1.416851 -1.218317 -1.160280 15 1 0 -2.042321 1.209794 0.560354 16 1 0 -1.430419 1.227304 -1.142994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456953 3.6235603 2.3540655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5497371507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603203734 A.U. after 11 cycles Convg = 0.7919D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102331 -0.000021528 -0.000518728 2 6 0.000028320 0.000083022 0.000377481 3 6 0.000167808 -0.000000142 0.000054196 4 6 -0.000265449 -0.000125441 -0.000067527 5 6 0.000031552 -0.000065326 0.000113057 6 6 -0.000136810 0.000209178 -0.000081210 7 1 -0.000029902 -0.000034073 0.000067560 8 1 0.000028814 0.000001001 0.000011745 9 1 0.000017652 -0.000004668 -0.000042214 10 1 0.000023915 -0.000010740 -0.000074649 11 1 -0.000028137 0.000199503 -0.000010913 12 1 0.000022904 0.000002291 0.000032383 13 1 -0.000020535 -0.000115047 -0.000023838 14 1 0.000055074 -0.000033800 0.000080915 15 1 -0.000056233 -0.000122674 -0.000006120 16 1 0.000058696 0.000038444 0.000087863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518728 RMS 0.000125272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000487622 RMS 0.000064065 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04491 0.00328 0.01630 0.01759 0.02024 Eigenvalues --- 0.02176 0.02842 0.03527 0.04315 0.04707 Eigenvalues --- 0.05362 0.05482 0.05815 0.06281 0.06472 Eigenvalues --- 0.07072 0.07299 0.07686 0.08244 0.08874 Eigenvalues --- 0.09390 0.10083 0.10204 0.14126 0.15232 Eigenvalues --- 0.15819 0.16545 0.18413 0.30956 0.32664 Eigenvalues --- 0.34520 0.36016 0.36018 0.36245 0.36256 Eigenvalues --- 0.36644 0.37224 0.37228 0.37240 0.37582 Eigenvalues --- 0.39648 0.464841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 A32 1 0.56585 0.31405 -0.23055 -0.22863 0.21148 A34 D17 R11 D31 R16 1 -0.18598 0.17280 0.16143 -0.15828 0.15597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03442 -0.09204 -0.00001 -0.04491 2 R2 -0.01414 -0.00595 -0.00003 0.00328 3 R3 -0.00879 -0.00097 0.00003 0.01630 4 R4 -0.05419 0.11696 -0.00002 0.01759 5 R5 -0.01148 0.00080 0.00000 0.02024 6 R6 0.03997 -0.09510 0.00002 0.02176 7 R7 -0.01145 -0.00036 0.00004 0.02842 8 R8 0.01078 0.31405 0.00002 0.03527 9 R9 -0.00876 -0.00058 -0.00001 0.04315 10 R10 -0.00995 -0.00818 -0.00002 0.04707 11 R11 0.26512 0.16143 0.00004 0.05362 12 R12 0.02189 -0.05926 -0.00001 0.05482 13 R13 0.29839 0.08251 0.00001 0.05815 14 R14 0.00247 0.00396 0.00013 0.06281 15 R15 0.00181 0.00117 0.00002 0.06472 16 R16 0.21286 0.15597 -0.00004 0.07072 17 R17 0.00251 0.00037 -0.00009 0.07299 18 R18 0.00053 -0.00031 -0.00002 0.07686 19 R19 -0.07487 0.56585 0.00004 0.08244 20 A1 -0.06146 0.03942 -0.00012 0.08874 21 A2 -0.01061 0.03323 0.00013 0.09390 22 A3 -0.00228 0.02763 0.00004 0.10083 23 A4 -0.04443 0.03963 -0.00020 0.10204 24 A5 0.00546 -0.01420 0.00000 0.14126 25 A6 0.02296 -0.02510 -0.00009 0.15232 26 A7 -0.03867 0.02321 0.00003 0.15819 27 A8 0.01970 -0.02407 0.00000 0.16545 28 A9 0.00286 -0.01121 -0.00021 0.18413 29 A10 0.08516 0.01855 -0.00008 0.30956 30 A11 -0.01505 0.02965 -0.00011 0.32664 31 A12 -0.04844 0.01290 0.00005 0.34520 32 A13 0.08518 0.05184 0.00004 0.36016 33 A14 -0.07023 -0.06710 0.00002 0.36018 34 A15 -0.00940 0.01929 0.00004 0.36245 35 A16 -0.04836 -0.07392 0.00001 0.36256 36 A17 0.13005 -0.12500 0.00041 0.36644 37 A18 -0.04377 0.03735 -0.00008 0.37224 38 A19 0.07413 -0.04390 0.00000 0.37228 39 A20 -0.04964 0.05786 -0.00005 0.37240 40 A21 -0.00746 0.02932 -0.00025 0.37582 41 A22 -0.01380 0.03991 0.00019 0.39648 42 A23 0.11209 -0.04006 0.00010 0.46484 43 A24 0.11432 -0.08956 0.000001000.00000 44 A25 -0.05551 -0.04163 0.000001000.00000 45 A26 0.00639 -0.03563 0.000001000.00000 46 A27 -0.02874 0.04378 0.000001000.00000 47 A28 0.01250 0.02037 0.000001000.00000 48 A29 0.07116 -0.01929 0.000001000.00000 49 A30 0.09137 -0.08945 0.000001000.00000 50 A31 -0.06729 0.00791 0.000001000.00000 51 A32 -0.13089 0.21148 0.000001000.00000 52 A33 0.11086 -0.03239 0.000001000.00000 53 A34 0.15257 -0.18598 0.000001000.00000 54 A35 -0.09110 -0.02400 0.000001000.00000 55 A36 0.15646 -0.10439 0.000001000.00000 56 A37 0.14169 -0.06826 0.000001000.00000 57 A38 -0.00724 -0.05522 0.000001000.00000 58 A39 0.06778 -0.04017 0.000001000.00000 59 A40 0.12160 -0.06674 0.000001000.00000 60 D1 0.25608 -0.22863 0.000001000.00000 61 D2 0.18038 -0.23055 0.000001000.00000 62 D3 0.06145 0.04002 0.000001000.00000 63 D4 -0.01425 0.03810 0.000001000.00000 64 D5 -0.21699 0.14638 0.000001000.00000 65 D6 -0.03099 -0.11013 0.000001000.00000 66 D7 0.00542 0.01918 0.000001000.00000 67 D8 -0.07327 -0.04198 0.000001000.00000 68 D9 0.08286 0.01974 0.000001000.00000 69 D10 0.00417 -0.04141 0.000001000.00000 70 D11 -0.02524 -0.00004 0.000001000.00000 71 D12 -0.05892 -0.05646 0.000001000.00000 72 D13 -0.25128 0.10963 0.000001000.00000 73 D14 -0.05154 -0.00208 0.000001000.00000 74 D15 0.05181 0.06313 0.000001000.00000 75 D16 0.01813 0.00671 0.000001000.00000 76 D17 -0.17423 0.17280 0.000001000.00000 77 D18 0.02551 0.06108 0.000001000.00000 78 D19 -0.04234 0.04973 0.000001000.00000 79 D20 -0.05491 0.02747 0.000001000.00000 80 D21 -0.03360 0.03673 0.000001000.00000 81 D22 -0.04618 0.01447 0.000001000.00000 82 D23 0.06660 -0.00577 0.000001000.00000 83 D24 -0.01784 0.03445 0.000001000.00000 84 D25 0.20230 -0.14239 0.000001000.00000 85 D26 0.02504 -0.00823 0.000001000.00000 86 D27 -0.05940 0.03199 0.000001000.00000 87 D28 0.16074 -0.14485 0.000001000.00000 88 D29 0.12654 -0.02167 0.000001000.00000 89 D30 0.04210 0.01855 0.000001000.00000 90 D31 0.26224 -0.15828 0.000001000.00000 91 D32 -0.07492 0.03480 0.000001000.00000 92 D33 -0.15936 0.07502 0.000001000.00000 93 D34 0.06078 -0.10182 0.000001000.00000 94 D35 -0.01381 -0.03448 0.000001000.00000 95 D36 -0.04267 0.01806 0.000001000.00000 96 D37 -0.09466 0.02625 0.000001000.00000 97 D38 0.02212 0.00261 0.000001000.00000 98 D39 -0.05358 0.00069 0.000001000.00000 99 D40 -0.03699 -0.00598 0.000001000.00000 100 D41 -0.04113 0.01092 0.000001000.00000 101 D42 -0.10122 0.01473 0.000001000.00000 102 D43 -0.00882 -0.00808 0.000001000.00000 103 D44 -0.01296 0.00882 0.000001000.00000 104 D45 -0.07305 0.01262 0.000001000.00000 105 D46 -0.03871 0.00675 0.000001000.00000 106 D47 -0.04285 0.02365 0.000001000.00000 107 D48 -0.10295 0.02746 0.000001000.00000 108 D49 -0.00761 0.07350 0.000001000.00000 109 D50 0.00113 0.06050 0.000001000.00000 110 D51 -0.05834 0.04334 0.000001000.00000 111 D52 -0.07092 0.02108 0.000001000.00000 112 D53 -0.02361 0.06711 0.000001000.00000 113 D54 0.04805 -0.03115 0.000001000.00000 114 D55 0.10799 -0.04705 0.000001000.00000 115 D56 -0.09346 0.00942 0.000001000.00000 RFO step: Lambda0=1.931960352D-09 Lambda=-2.71234356D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079938 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58816 0.00049 0.00000 0.00134 0.00134 2.58950 R2 2.02346 -0.00005 0.00000 -0.00008 -0.00008 2.02338 R3 2.03006 0.00002 0.00000 0.00006 0.00006 2.03012 R4 2.63497 0.00002 0.00000 0.00006 0.00006 2.63502 R5 2.03034 0.00005 0.00000 0.00014 0.00014 2.03048 R6 2.58943 -0.00020 0.00000 -0.00054 -0.00054 2.58889 R7 2.03045 0.00001 0.00000 0.00001 0.00001 2.03046 R8 4.17713 -0.00004 0.00000 0.00011 0.00011 4.17724 R9 2.03015 -0.00001 0.00000 -0.00002 -0.00002 2.03012 R10 2.02356 0.00000 0.00000 -0.00007 -0.00007 2.02350 R11 4.70197 -0.00008 0.00000 -0.00091 -0.00091 4.70106 R12 2.60002 0.00009 0.00000 0.00026 0.00026 2.60027 R13 4.50868 -0.00003 0.00000 -0.00010 -0.00010 4.50858 R14 2.02908 0.00000 0.00000 0.00000 0.00000 2.02908 R15 2.02342 0.00006 0.00000 0.00007 0.00007 2.02349 R16 4.50631 0.00003 0.00000 0.00030 0.00030 4.50661 R17 2.02921 0.00001 0.00000 0.00003 0.00003 2.02924 R18 2.02352 -0.00001 0.00000 -0.00001 -0.00001 2.02350 R19 4.17389 -0.00001 0.00000 -0.00088 -0.00088 4.17301 A1 2.10849 0.00000 0.00000 0.00012 0.00012 2.10861 A2 2.09326 0.00005 0.00000 0.00031 0.00031 2.09358 A3 2.00132 -0.00003 0.00000 -0.00049 -0.00049 2.00084 A4 2.12008 0.00000 0.00000 0.00002 0.00002 2.12009 A5 2.07528 0.00005 0.00000 0.00041 0.00041 2.07570 A6 2.06437 -0.00005 0.00000 -0.00021 -0.00021 2.06416 A7 2.12050 -0.00004 0.00000 -0.00037 -0.00037 2.12013 A8 2.06408 0.00004 0.00000 0.00042 0.00042 2.06450 A9 2.07537 0.00000 0.00000 0.00004 0.00004 2.07541 A10 1.77161 0.00005 0.00000 0.00023 0.00023 1.77184 A11 2.09366 -0.00002 0.00000 -0.00014 -0.00014 2.09352 A12 2.10838 0.00004 0.00000 0.00025 0.00025 2.10863 A13 1.61774 0.00002 0.00000 0.00063 0.00063 1.61837 A14 1.80891 -0.00010 0.00000 -0.00075 -0.00075 1.80816 A15 2.00082 0.00000 0.00000 0.00016 0.00016 2.00099 A16 1.53472 -0.00011 0.00000 -0.00129 -0.00129 1.53343 A17 1.93308 0.00002 0.00000 -0.00012 -0.00012 1.93297 A18 1.90347 0.00006 0.00000 0.00020 0.00020 1.90367 A19 1.58797 -0.00002 0.00000 0.00007 0.00007 1.58804 A20 1.71532 0.00004 0.00000 0.00070 0.00070 1.71601 A21 2.09069 -0.00005 0.00000 -0.00038 -0.00038 2.09030 A22 2.09326 0.00004 0.00000 0.00030 0.00030 2.09356 A23 1.31133 -0.00003 0.00000 -0.00052 -0.00052 1.31081 A24 2.05696 -0.00004 0.00000 -0.00073 -0.00073 2.05623 A25 2.00988 0.00002 0.00000 0.00023 0.00023 2.01011 A26 1.72587 -0.00004 0.00000 -0.00079 -0.00079 1.72508 A27 2.08920 0.00005 0.00000 0.00020 0.00020 2.08939 A28 2.09453 -0.00005 0.00000 -0.00027 -0.00027 2.09426 A29 1.30914 -0.00006 0.00000 -0.00031 -0.00031 1.30884 A30 2.04858 0.00008 0.00000 0.00113 0.00113 2.04970 A31 2.00932 0.00002 0.00000 0.00012 0.00012 2.00944 A32 1.17804 -0.00002 0.00000 -0.00057 -0.00057 1.17747 A33 1.77521 -0.00007 0.00000 -0.00044 -0.00044 1.77477 A34 1.49917 0.00003 0.00000 0.00060 0.00060 1.49977 A35 1.80440 0.00000 0.00000 -0.00003 -0.00003 1.80437 A36 1.49886 0.00000 0.00000 -0.00009 -0.00009 1.49877 A37 1.60428 -0.00004 0.00000 -0.00058 -0.00058 1.60370 A38 1.90640 -0.00005 0.00000 -0.00026 -0.00026 1.90614 A39 1.59310 -0.00007 0.00000 -0.00082 -0.00082 1.59228 A40 1.59776 0.00009 0.00000 0.00101 0.00101 1.59877 D1 0.58425 -0.00002 0.00000 -0.00015 -0.00015 0.58409 D2 -2.79237 -0.00001 0.00000 0.00094 0.00094 -2.79143 D3 -2.99888 0.00000 0.00000 -0.00042 -0.00042 -2.99930 D4 -0.09231 0.00001 0.00000 0.00067 0.00067 -0.09164 D5 -1.76620 0.00006 0.00000 0.00015 0.00015 -1.76605 D6 1.79511 0.00002 0.00000 0.00022 0.00022 1.79533 D7 0.00171 0.00000 0.00000 -0.00009 -0.00009 0.00162 D8 2.91077 -0.00001 0.00000 0.00037 0.00037 2.91114 D9 -2.90628 -0.00003 0.00000 -0.00125 -0.00125 -2.90753 D10 0.00278 -0.00004 0.00000 -0.00080 -0.00080 0.00199 D11 1.02645 0.00001 0.00000 -0.00013 -0.00013 1.02632 D12 3.00347 -0.00009 0.00000 -0.00096 -0.00096 3.00251 D13 -0.58032 -0.00003 0.00000 -0.00021 -0.00021 -0.58053 D14 1.44727 0.00003 0.00000 0.00017 0.00017 1.44744 D15 -1.88116 0.00002 0.00000 -0.00063 -0.00063 -1.88179 D16 0.09587 -0.00008 0.00000 -0.00147 -0.00147 0.09440 D17 2.79526 -0.00002 0.00000 -0.00072 -0.00072 2.79455 D18 -1.46033 0.00004 0.00000 -0.00034 -0.00034 -1.46067 D19 -0.89167 -0.00007 0.00000 0.00103 0.00103 -0.89064 D20 -3.02297 -0.00002 0.00000 0.00137 0.00137 -3.02160 D21 -3.07362 -0.00003 0.00000 0.00140 0.00140 -3.07222 D22 1.07827 0.00002 0.00000 0.00174 0.00174 1.08001 D23 -0.43052 -0.00005 0.00000 -0.00152 -0.00152 -0.43204 D24 -1.78745 0.00003 0.00000 -0.00074 -0.00074 -1.78818 D25 1.81889 -0.00001 0.00000 -0.00088 -0.00088 1.81801 D26 0.00710 -0.00005 0.00000 -0.00125 -0.00125 0.00585 D27 -1.34982 0.00003 0.00000 -0.00047 -0.00047 -1.35029 D28 2.25652 -0.00001 0.00000 -0.00062 -0.00062 2.25590 D29 1.36077 -0.00006 0.00000 -0.00148 -0.00148 1.35928 D30 0.00384 0.00002 0.00000 -0.00070 -0.00070 0.00314 D31 -2.67301 -0.00003 0.00000 -0.00085 -0.00085 -2.67385 D32 -2.24351 -0.00006 0.00000 -0.00108 -0.00108 -2.24459 D33 2.68275 0.00003 0.00000 -0.00030 -0.00030 2.68245 D34 0.00590 -0.00002 0.00000 -0.00044 -0.00044 0.00546 D35 2.01771 -0.00004 0.00000 0.00110 0.00110 2.01881 D36 -2.19708 0.00002 0.00000 0.00147 0.00147 -2.19561 D37 -0.26195 0.00001 0.00000 0.00137 0.00137 -0.26058 D38 -1.02508 -0.00002 0.00000 -0.00063 -0.00063 -1.02570 D39 1.88149 -0.00001 0.00000 0.00046 0.00046 1.88196 D40 0.87206 -0.00001 0.00000 0.00163 0.00163 0.87369 D41 3.00462 0.00000 0.00000 0.00143 0.00143 3.00605 D42 -1.26830 0.00002 0.00000 0.00156 0.00156 -1.26674 D43 -1.23336 -0.00001 0.00000 0.00141 0.00141 -1.23195 D44 0.89920 0.00000 0.00000 0.00121 0.00121 0.90041 D45 2.90947 0.00002 0.00000 0.00134 0.00134 2.91080 D46 3.05325 0.00001 0.00000 0.00178 0.00178 3.05503 D47 -1.09738 0.00002 0.00000 0.00158 0.00158 -1.09580 D48 0.91289 0.00004 0.00000 0.00170 0.00170 0.91459 D49 1.24937 -0.00004 0.00000 0.00116 0.00116 1.25053 D50 -0.93258 0.00001 0.00000 0.00153 0.00153 -0.93105 D51 1.21344 -0.00003 0.00000 0.00128 0.00128 1.21472 D52 -0.91786 0.00002 0.00000 0.00162 0.00162 -0.91624 D53 -2.92871 0.00001 0.00000 0.00141 0.00141 -2.92730 D54 0.01148 -0.00007 0.00000 -0.00184 -0.00184 0.00964 D55 1.80277 -0.00008 0.00000 -0.00180 -0.00180 1.80097 D56 -1.80151 -0.00007 0.00000 -0.00140 -0.00140 -1.80291 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.003084 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-1.355233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102731 0.023412 0.102502 2 6 0 -0.024356 -0.183040 1.451189 3 6 0 1.088618 -0.217139 2.290511 4 6 0 2.357339 -0.043851 1.803509 5 6 0 2.205700 1.958371 0.879164 6 6 0 1.112750 1.986270 0.043657 7 1 0 -0.997635 -0.104428 1.899589 8 1 0 0.927917 -0.165309 3.351632 9 1 0 0.954668 -0.345468 -0.430966 10 1 0 -0.772432 0.175887 -0.501606 11 1 0 3.183929 0.053450 2.482768 12 1 0 2.621528 -0.390332 0.825376 13 1 0 3.191407 1.861992 0.464418 14 1 0 2.159100 2.435714 1.836530 15 1 0 1.252410 1.908523 -1.018209 16 1 0 0.218227 2.489409 0.349067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370303 0.000000 3 C 2.411891 1.394394 0.000000 4 C 2.825103 2.411633 1.369982 0.000000 5 C 2.961377 3.144202 2.823582 2.210498 0.000000 6 C 2.208261 2.824901 3.147053 2.960992 1.376005 7 H 2.111083 1.074483 2.125553 3.356896 3.944333 8 H 3.357588 2.125753 1.074472 2.110612 3.500835 9 H 1.070727 2.127763 2.727791 2.655435 2.930733 10 H 1.074293 2.121757 3.378445 3.893238 3.735377 11 H 3.893629 3.378339 2.121440 1.074296 2.675295 12 H 2.652936 2.726777 2.127540 1.070789 2.385836 13 H 3.612655 3.936623 3.475502 2.474079 1.073741 14 H 3.613130 3.431304 2.896491 2.487696 1.070784 15 H 2.476166 3.478893 3.936101 3.604820 2.123976 16 H 2.480983 2.900948 3.442700 3.620581 2.124395 6 7 8 9 10 6 C 0.000000 7 H 3.502746 0.000000 8 H 3.950463 2.412444 0.000000 9 H 2.384797 3.049766 3.786980 0.000000 10 H 2.669964 2.427969 4.225524 1.805457 0.000000 11 H 3.738293 4.224985 2.427420 3.690336 4.957244 12 H 2.921598 3.786029 3.049741 2.087780 3.687878 13 H 2.124452 4.845058 4.191579 3.267658 4.414540 14 H 2.123968 4.052317 3.252179 3.785124 4.378079 15 H 1.073830 4.198598 4.847844 2.348186 2.714569 16 H 1.070792 3.257365 4.070207 3.031060 2.656582 11 12 13 14 15 11 H 0.000000 12 H 1.805598 0.000000 13 H 2.710095 2.351173 0.000000 14 H 2.672654 3.036908 1.810388 0.000000 15 H 4.407823 3.249312 2.441323 3.041308 0.000000 16 H 4.391123 3.780957 3.040848 2.445898 1.810085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422498 1.414511 0.492242 2 6 0 1.290992 0.701266 -0.291805 3 6 0 1.296719 -0.693114 -0.289342 4 6 0 0.433047 -1.410570 0.495629 5 6 0 -1.526328 -0.693517 -0.234427 6 6 0 -1.533085 0.682447 -0.226226 7 1 0 1.824443 1.210951 -1.072936 8 1 0 1.835798 -1.201461 -1.067460 9 1 0 0.121673 1.047056 1.451898 10 1 0 0.346884 2.479899 0.376761 11 1 0 0.368585 -2.477289 0.385783 12 1 0 0.125063 -1.040721 1.452157 13 1 0 -2.034264 -1.233716 0.542172 14 1 0 -1.415028 -1.222093 -1.158980 15 1 0 -2.044105 1.207531 0.558794 16 1 0 -1.432108 1.223704 -1.144616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454721 3.6237187 2.3542513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5459017733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603205478 A.U. after 10 cycles Convg = 0.5213D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025315 0.000038337 0.000114974 2 6 0.000037271 -0.000006970 -0.000071814 3 6 -0.000180798 -0.000032197 -0.000036405 4 6 0.000083411 0.000059728 -0.000137087 5 6 0.000032476 -0.000145746 0.000072226 6 6 -0.000133399 0.000093147 -0.000009106 7 1 0.000000566 0.000019290 -0.000029821 8 1 -0.000016670 0.000024478 -0.000008826 9 1 0.000072314 -0.000027760 -0.000007764 10 1 -0.000006322 -0.000021487 0.000006226 11 1 0.000007393 0.000142856 -0.000022582 12 1 0.000025757 -0.000015844 0.000020782 13 1 0.000000456 -0.000077338 0.000004750 14 1 0.000043751 -0.000013924 0.000025051 15 1 -0.000028256 -0.000071699 0.000015733 16 1 0.000036735 0.000035129 0.000063662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180798 RMS 0.000063420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148829 RMS 0.000033634 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04622 -0.00424 0.01560 0.01738 0.02014 Eigenvalues --- 0.02232 0.02664 0.03494 0.04301 0.04704 Eigenvalues --- 0.05251 0.05461 0.05744 0.05952 0.06475 Eigenvalues --- 0.06964 0.07194 0.07676 0.08140 0.08420 Eigenvalues --- 0.09174 0.09888 0.10078 0.14069 0.15281 Eigenvalues --- 0.15823 0.16542 0.18544 0.30943 0.32717 Eigenvalues --- 0.34503 0.36016 0.36018 0.36245 0.36256 Eigenvalues --- 0.37008 0.37228 0.37232 0.37261 0.37866 Eigenvalues --- 0.39572 0.466301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 A32 1 0.57511 0.31496 -0.24147 -0.22600 0.21680 A34 D17 R11 R16 D31 1 -0.19114 0.17972 0.17495 0.15437 -0.14751 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03492 -0.08709 -0.00007 -0.04622 2 R2 -0.01413 -0.00682 0.00012 -0.00424 3 R3 -0.00878 -0.00088 0.00003 0.01560 4 R4 -0.05423 0.11821 -0.00002 0.01738 5 R5 -0.01145 0.00121 0.00002 0.02014 6 R6 0.03976 -0.09874 0.00001 0.02232 7 R7 -0.01145 -0.00024 -0.00007 0.02664 8 R8 0.01095 0.31496 0.00004 0.03494 9 R9 -0.00878 -0.00065 0.00000 0.04301 10 R10 -0.00999 -0.00779 0.00000 0.04704 11 R11 0.26516 0.17495 0.00007 0.05251 12 R12 0.02199 -0.06092 0.00003 0.05461 13 R13 0.29868 0.08559 0.00006 0.05744 14 R14 0.00247 0.00386 -0.00006 0.05952 15 R15 0.00180 0.00164 0.00000 0.06475 16 R16 0.21320 0.15437 -0.00007 0.06964 17 R17 0.00253 0.00073 0.00003 0.07194 18 R18 0.00052 -0.00048 -0.00002 0.07676 19 R19 -0.07515 0.57511 -0.00009 0.08140 20 A1 -0.06148 0.03864 -0.00011 0.08420 21 A2 -0.01053 0.03228 -0.00004 0.09174 22 A3 -0.00245 0.03007 -0.00007 0.09888 23 A4 -0.04441 0.04053 -0.00001 0.10078 24 A5 0.00562 -0.01492 -0.00001 0.14069 25 A6 0.02292 -0.02794 0.00003 0.15281 26 A7 -0.03886 0.02228 0.00000 0.15823 27 A8 0.01989 -0.02350 0.00004 0.16542 28 A9 0.00290 -0.01102 0.00005 0.18544 29 A10 0.08536 0.01660 -0.00002 0.30943 30 A11 -0.01505 0.02792 0.00006 0.32717 31 A12 -0.04843 0.01229 0.00002 0.34503 32 A13 0.08548 0.04092 0.00000 0.36016 33 A14 -0.07059 -0.05768 0.00000 0.36018 34 A15 -0.00927 0.01799 0.00000 0.36245 35 A16 -0.04887 -0.05572 0.00000 0.36256 36 A17 0.13011 -0.12287 -0.00012 0.37008 37 A18 -0.04370 0.03573 0.00000 0.37228 38 A19 0.07417 -0.04541 -0.00001 0.37232 39 A20 -0.04943 0.04641 0.00005 0.37261 40 A21 -0.00757 0.02983 0.00016 0.37866 41 A22 -0.01371 0.03805 0.00003 0.39572 42 A23 0.11198 -0.03225 -0.00006 0.46630 43 A24 0.11416 -0.08022 0.000001000.00000 44 A25 -0.05544 -0.04193 0.000001000.00000 45 A26 0.00612 -0.02459 0.000001000.00000 46 A27 -0.02863 0.04308 0.000001000.00000 47 A28 0.01237 0.02194 0.000001000.00000 48 A29 0.07114 -0.01664 0.000001000.00000 49 A30 0.09182 -0.10327 0.000001000.00000 50 A31 -0.06730 0.00663 0.000001000.00000 51 A32 -0.13118 0.21680 0.000001000.00000 52 A33 0.11078 -0.02943 0.000001000.00000 53 A34 0.15293 -0.19114 0.000001000.00000 54 A35 -0.09121 -0.02363 0.000001000.00000 55 A36 0.15653 -0.10325 0.000001000.00000 56 A37 0.14159 -0.06128 0.000001000.00000 57 A38 -0.00734 -0.05374 0.000001000.00000 58 A39 0.06755 -0.02973 0.000001000.00000 59 A40 0.12202 -0.07804 0.000001000.00000 60 D1 0.25624 -0.22600 0.000001000.00000 61 D2 0.18081 -0.24147 0.000001000.00000 62 D3 0.06134 0.04507 0.000001000.00000 63 D4 -0.01409 0.02960 0.000001000.00000 64 D5 -0.21712 0.14607 0.000001000.00000 65 D6 -0.03100 -0.11187 0.000001000.00000 66 D7 0.00539 0.01814 0.000001000.00000 67 D8 -0.07324 -0.04393 0.000001000.00000 68 D9 0.08250 0.03191 0.000001000.00000 69 D10 0.00388 -0.03017 0.000001000.00000 70 D11 -0.02526 0.00604 0.000001000.00000 71 D12 -0.05927 -0.04086 0.000001000.00000 72 D13 -0.25157 0.11570 0.000001000.00000 73 D14 -0.05146 -0.00115 0.000001000.00000 74 D15 0.05169 0.07007 0.000001000.00000 75 D16 0.01768 0.02316 0.000001000.00000 76 D17 -0.17462 0.17972 0.000001000.00000 77 D18 0.02549 0.06288 0.000001000.00000 78 D19 -0.04199 0.02509 0.000001000.00000 79 D20 -0.05449 0.00329 0.000001000.00000 80 D21 -0.03315 0.01093 0.000001000.00000 81 D22 -0.04564 -0.01087 0.000001000.00000 82 D23 0.06614 0.01547 0.000001000.00000 83 D24 -0.01817 0.04666 0.000001000.00000 84 D25 0.20207 -0.12890 0.000001000.00000 85 D26 0.02463 0.00764 0.000001000.00000 86 D27 -0.05968 0.03884 0.000001000.00000 87 D28 0.16056 -0.13673 0.000001000.00000 88 D29 0.12613 -0.00314 0.000001000.00000 89 D30 0.04181 0.02806 0.000001000.00000 90 D31 0.26206 -0.14751 0.000001000.00000 91 D32 -0.07536 0.04930 0.000001000.00000 92 D33 -0.15967 0.08050 0.000001000.00000 93 D34 0.06057 -0.09507 0.000001000.00000 94 D35 -0.01336 -0.05441 0.000001000.00000 95 D36 -0.04214 -0.00488 0.000001000.00000 96 D37 -0.09412 0.00426 0.000001000.00000 97 D38 0.02186 0.00978 0.000001000.00000 98 D39 -0.05357 -0.00569 0.000001000.00000 99 D40 -0.03635 -0.03149 0.000001000.00000 100 D41 -0.04053 -0.01045 0.000001000.00000 101 D42 -0.10063 -0.00792 0.000001000.00000 102 D43 -0.00826 -0.03190 0.000001000.00000 103 D44 -0.01244 -0.01087 0.000001000.00000 104 D45 -0.07254 -0.00833 0.000001000.00000 105 D46 -0.03805 -0.01836 0.000001000.00000 106 D47 -0.04223 0.00268 0.000001000.00000 107 D48 -0.10233 0.00521 0.000001000.00000 108 D49 -0.00718 0.04941 0.000001000.00000 109 D50 0.00166 0.03524 0.000001000.00000 110 D51 -0.05792 0.01821 0.000001000.00000 111 D52 -0.07041 -0.00359 0.000001000.00000 112 D53 -0.02311 0.04253 0.000001000.00000 113 D54 0.04745 -0.00525 0.000001000.00000 114 D55 0.10743 -0.02385 0.000001000.00000 115 D56 -0.09406 0.02859 0.000001000.00000 RFO step: Lambda0=1.150638021D-07 Lambda=-4.24560445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06528674 RMS(Int)= 0.00313964 Iteration 2 RMS(Cart)= 0.00344352 RMS(Int)= 0.00144527 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00144527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58950 -0.00015 0.00000 -0.04118 -0.04089 2.54860 R2 2.02338 0.00004 0.00000 0.00236 0.00351 2.02689 R3 2.03012 0.00000 0.00000 -0.00026 -0.00026 2.02986 R4 2.63502 -0.00008 0.00000 0.00156 0.00218 2.63720 R5 2.03048 -0.00001 0.00000 -0.00276 -0.00276 2.02772 R6 2.58889 0.00013 0.00000 0.01894 0.01930 2.60820 R7 2.03046 -0.00001 0.00000 -0.00198 -0.00198 2.02848 R8 4.17724 -0.00011 0.00000 0.02178 0.01842 4.19565 R9 2.03012 0.00000 0.00000 0.00166 0.00166 2.03179 R10 2.02350 -0.00001 0.00000 -0.00309 -0.00142 2.02208 R11 4.70106 -0.00006 0.00000 -0.06536 -0.06411 4.63695 R12 2.60027 0.00003 0.00000 0.00605 0.00542 2.60569 R13 4.50858 -0.00003 0.00000 -0.01708 -0.01705 4.49152 R14 2.02908 0.00001 0.00000 0.00127 0.00127 2.03035 R15 2.02349 0.00001 0.00000 -0.00213 -0.00057 2.02292 R16 4.50661 0.00000 0.00000 0.01660 0.01644 4.52306 R17 2.02924 -0.00001 0.00000 -0.00133 -0.00133 2.02791 R18 2.02350 0.00000 0.00000 0.00147 0.00147 2.02498 R19 4.17301 -0.00001 0.00000 -0.02264 -0.02303 4.14998 A1 2.10861 0.00002 0.00000 -0.00318 -0.00218 2.10643 A2 2.09358 -0.00003 0.00000 -0.00727 -0.00697 2.08661 A3 2.00084 0.00001 0.00000 0.00397 0.00304 2.00387 A4 2.12009 0.00002 0.00000 -0.00942 -0.01030 2.10979 A5 2.07570 -0.00004 0.00000 -0.00933 -0.00905 2.06665 A6 2.06416 0.00002 0.00000 0.01858 0.01883 2.08299 A7 2.12013 -0.00001 0.00000 0.01484 0.01418 2.13430 A8 2.06450 -0.00001 0.00000 -0.01145 -0.01157 2.05293 A9 2.07541 0.00002 0.00000 -0.00013 0.00034 2.07575 A10 1.77184 -0.00002 0.00000 0.01066 0.00842 1.78026 A11 2.09352 0.00005 0.00000 0.01359 0.01390 2.10742 A12 2.10863 -0.00002 0.00000 0.00355 0.00360 2.11223 A13 1.61837 -0.00001 0.00000 0.06375 0.06390 1.68227 A14 1.80816 -0.00008 0.00000 -0.03681 -0.03630 1.77185 A15 2.00099 -0.00001 0.00000 0.00080 -0.00037 2.00061 A16 1.53343 -0.00008 0.00000 -0.08474 -0.08302 1.45041 A17 1.93297 0.00005 0.00000 -0.02595 -0.02940 1.90356 A18 1.90367 0.00001 0.00000 0.00334 -0.00069 1.90298 A19 1.58804 -0.00003 0.00000 0.01474 0.01491 1.60295 A20 1.71601 0.00001 0.00000 0.06409 0.06209 1.77810 A21 2.09030 0.00002 0.00000 0.00302 0.00339 2.09369 A22 2.09356 -0.00002 0.00000 0.00727 0.00743 2.10099 A23 1.31081 -0.00003 0.00000 -0.03895 -0.03623 1.27458 A24 2.05623 0.00002 0.00000 -0.06128 -0.06302 1.99321 A25 2.01011 0.00000 0.00000 0.00212 0.00179 2.01189 A26 1.72508 -0.00003 0.00000 -0.06048 -0.06276 1.66232 A27 2.08939 0.00000 0.00000 -0.00094 -0.00125 2.08814 A28 2.09426 -0.00001 0.00000 -0.00281 -0.00236 2.09190 A29 1.30884 -0.00003 0.00000 -0.00348 -0.00128 1.30756 A30 2.04970 0.00004 0.00000 0.06864 0.06831 2.11801 A31 2.00944 0.00002 0.00000 0.00345 0.00373 2.01317 A32 1.17747 -0.00001 0.00000 -0.01865 -0.01877 1.15870 A33 1.77477 0.00001 0.00000 -0.00465 -0.00678 1.76799 A34 1.49977 0.00000 0.00000 0.01923 0.01914 1.51890 A35 1.80437 0.00001 0.00000 0.00273 0.00385 1.80822 A36 1.49877 0.00004 0.00000 -0.01892 -0.01759 1.48118 A37 1.60370 0.00002 0.00000 -0.04677 -0.04436 1.55935 A38 1.90614 -0.00002 0.00000 -0.00326 -0.00785 1.89829 A39 1.59228 -0.00002 0.00000 -0.05078 -0.05060 1.54168 A40 1.59877 0.00003 0.00000 0.05536 0.05837 1.65714 D1 0.58409 0.00001 0.00000 0.00842 0.00929 0.59339 D2 -2.79143 0.00000 0.00000 0.01002 0.00929 -2.78214 D3 -2.99930 0.00000 0.00000 -0.00752 -0.00556 -3.00486 D4 -0.09164 -0.00001 0.00000 -0.00592 -0.00556 -0.09720 D5 -1.76605 -0.00001 0.00000 -0.00586 -0.00336 -1.76941 D6 1.79533 0.00001 0.00000 0.01186 0.01315 1.80849 D7 0.00162 -0.00001 0.00000 -0.02992 -0.03103 -0.02941 D8 2.91114 -0.00002 0.00000 -0.01397 -0.01606 2.89508 D9 -2.90753 0.00000 0.00000 -0.02793 -0.02737 -2.93491 D10 0.00199 0.00000 0.00000 -0.01198 -0.01241 -0.01042 D11 1.02632 0.00002 0.00000 -0.01703 -0.01750 1.00882 D12 3.00251 -0.00006 0.00000 -0.04891 -0.05032 2.95219 D13 -0.58053 -0.00001 0.00000 -0.00184 -0.00253 -0.58306 D14 1.44744 0.00003 0.00000 0.01174 0.00805 1.45549 D15 -1.88179 0.00003 0.00000 -0.03164 -0.03115 -1.91294 D16 0.09440 -0.00005 0.00000 -0.06351 -0.06397 0.03043 D17 2.79455 0.00000 0.00000 -0.01644 -0.01618 2.77837 D18 -1.46067 0.00004 0.00000 -0.00287 -0.00561 -1.46627 D19 -0.89064 0.00003 0.00000 0.15252 0.15207 -0.73857 D20 -3.02160 0.00002 0.00000 0.14227 0.14222 -2.87938 D21 -3.07222 0.00001 0.00000 0.14815 0.14812 -2.92409 D22 1.08001 0.00000 0.00000 0.13791 0.13828 1.21829 D23 -0.43204 -0.00001 0.00000 -0.12390 -0.12077 -0.55281 D24 -1.78818 0.00003 0.00000 -0.08659 -0.08438 -1.87256 D25 1.81801 0.00001 0.00000 -0.08675 -0.08565 1.73236 D26 0.00585 -0.00001 0.00000 -0.09248 -0.09330 -0.08745 D27 -1.35029 0.00004 0.00000 -0.05516 -0.05691 -1.40720 D28 2.25590 0.00002 0.00000 -0.05532 -0.05818 2.19772 D29 1.35928 -0.00004 0.00000 -0.10182 -0.10089 1.25839 D30 0.00314 0.00001 0.00000 -0.06450 -0.06450 -0.06136 D31 -2.67385 -0.00001 0.00000 -0.06466 -0.06577 -2.73963 D32 -2.24459 -0.00003 0.00000 -0.07100 -0.06832 -2.31291 D33 2.68245 0.00001 0.00000 -0.03368 -0.03193 2.65052 D34 0.00546 -0.00001 0.00000 -0.03384 -0.03320 -0.02774 D35 2.01881 0.00001 0.00000 0.12219 0.12053 2.13934 D36 -2.19561 0.00002 0.00000 0.13445 0.13424 -2.06137 D37 -0.26058 0.00002 0.00000 0.13066 0.13289 -0.12769 D38 -1.02570 0.00000 0.00000 -0.01086 -0.00880 -1.03451 D39 1.88196 -0.00001 0.00000 -0.00926 -0.00881 1.87315 D40 0.87369 0.00004 0.00000 0.14353 0.14401 1.01770 D41 3.00605 0.00003 0.00000 0.12012 0.12073 3.12678 D42 -1.26674 0.00004 0.00000 0.12353 0.12269 -1.14405 D43 -1.23195 0.00002 0.00000 0.14315 0.14274 -1.08921 D44 0.90041 0.00001 0.00000 0.11974 0.11946 1.01987 D45 2.91080 0.00002 0.00000 0.12315 0.12142 3.03222 D46 3.05503 0.00001 0.00000 0.13459 0.13494 -3.09322 D47 -1.09580 0.00000 0.00000 0.11118 0.11166 -0.98414 D48 0.91459 0.00002 0.00000 0.11459 0.11362 1.02821 D49 1.25053 0.00003 0.00000 0.14112 0.14152 1.39205 D50 -0.93105 0.00001 0.00000 0.13675 0.13758 -0.79348 D51 1.21472 0.00002 0.00000 0.15286 0.15258 1.36730 D52 -0.91624 0.00001 0.00000 0.14262 0.14273 -0.77351 D53 -2.92730 0.00001 0.00000 0.14146 0.14203 -2.78527 D54 0.00964 -0.00001 0.00000 -0.15275 -0.15281 -0.14316 D55 1.80097 -0.00003 0.00000 -0.13067 -0.13293 1.66804 D56 -1.80291 -0.00003 0.00000 -0.09985 -0.10035 -1.90326 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.276952 0.001800 NO RMS Displacement 0.065356 0.001200 NO Predicted change in Energy=-1.286924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132074 0.019899 0.095258 2 6 0 -0.033815 -0.194699 1.416364 3 6 0 1.059865 -0.205769 2.283136 4 6 0 2.355071 -0.034659 1.838044 5 6 0 2.239878 1.940482 0.830556 6 6 0 1.074305 2.003570 0.096563 7 1 0 -1.025711 -0.139642 1.821931 8 1 0 0.860819 -0.148084 3.336367 9 1 0 1.008661 -0.334550 -0.411098 10 1 0 -0.729658 0.149935 -0.532694 11 1 0 3.158764 0.125834 2.533977 12 1 0 2.661293 -0.398163 0.879362 13 1 0 3.178924 1.780576 0.333580 14 1 0 2.304187 2.418042 1.786452 15 1 0 1.117831 1.949008 -0.974291 16 1 0 0.219415 2.511680 0.495624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348663 0.000000 3 C 2.387160 1.395548 0.000000 4 C 2.825243 2.431091 1.380198 0.000000 5 C 2.944849 3.173617 2.847598 2.220243 0.000000 6 C 2.196076 2.793240 3.108455 2.971110 1.378872 7 H 2.085022 1.073021 2.136987 3.382451 3.996725 8 H 3.326270 2.118715 1.073425 2.119110 3.541609 9 H 1.072584 2.108538 2.697797 2.638446 2.869385 10 H 1.074158 2.098046 3.355267 3.894872 3.725943 11 H 3.888370 3.397699 2.139686 1.075175 2.653100 12 H 2.680773 2.755608 2.138263 1.070037 2.376812 13 H 3.527050 3.923751 3.498107 2.497444 1.074413 14 H 3.650931 3.525568 2.946085 2.453770 1.070484 15 H 2.416012 3.411305 3.906055 3.657175 2.125214 16 H 2.525251 2.869908 3.359478 3.584266 2.126198 6 7 8 9 10 6 C 0.000000 7 H 3.461260 0.000000 8 H 3.895064 2.419211 0.000000 9 H 2.393498 3.027058 3.755013 0.000000 10 H 2.661993 2.390766 4.193813 1.808664 0.000000 11 H 3.716430 4.252919 2.449370 3.675373 4.952260 12 H 2.983224 3.814350 3.056324 2.097743 3.713874 13 H 2.129631 4.856067 4.255593 3.120632 4.322781 14 H 2.130756 4.198955 3.327243 3.752915 4.441504 15 H 1.073126 4.095863 4.800586 2.354516 2.616273 16 H 1.071571 3.215422 3.944054 3.089674 2.745181 11 12 13 14 15 11 H 0.000000 12 H 1.805492 0.000000 13 H 2.753239 2.304935 0.000000 14 H 2.557990 2.980159 1.811730 0.000000 15 H 4.449418 3.365638 2.446835 3.041239 0.000000 16 H 4.299642 3.818012 3.052781 2.453829 1.812292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493204 -1.363909 0.519175 2 6 0 -1.327676 -0.651206 -0.264791 3 6 0 -1.253436 0.741638 -0.309833 4 6 0 -0.358778 1.457506 0.459624 5 6 0 1.587561 0.600045 -0.177560 6 6 0 1.463016 -0.769195 -0.282240 7 1 0 -1.896650 -1.171906 -1.010790 8 1 0 -1.768969 1.242002 -1.107394 9 1 0 -0.162525 -0.975011 1.462492 10 1 0 -0.481739 -2.435395 0.444333 11 1 0 -0.199114 2.506202 0.284282 12 1 0 -0.078263 1.120870 1.435824 13 1 0 2.092964 1.029790 0.667574 14 1 0 1.557725 1.214872 -1.053364 15 1 0 1.921621 -1.401632 0.453494 16 1 0 1.310051 -1.219073 -1.242696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497599 3.6371339 2.3592433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7882276106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601690994 A.U. after 14 cycles Convg = 0.4232D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000734448 0.000335541 -0.022583200 2 6 0.002038839 -0.001980099 0.018183109 3 6 0.009563269 -0.002231570 0.002059702 4 6 -0.011431900 0.001594457 0.001731715 5 6 -0.004879935 -0.000269945 -0.000539149 6 6 0.006562495 0.000662277 -0.000640958 7 1 0.000316292 0.000401700 0.003370580 8 1 0.001143893 0.000968784 0.001227402 9 1 -0.000899481 0.002101499 -0.000472645 10 1 0.000516184 0.000297428 -0.001577070 11 1 -0.001813950 -0.002794522 0.000922702 12 1 -0.000517958 -0.000877126 -0.000538805 13 1 -0.000732385 0.000791616 -0.000148149 14 1 -0.000447845 0.001132647 -0.000459231 15 1 0.000130684 0.001288114 -0.000435073 16 1 -0.000282649 -0.001420799 -0.000100927 ------------------------------------------------------------------- Cartesian Forces: Max 0.022583200 RMS 0.004996158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022521564 RMS 0.002713320 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04652 0.00111 0.01342 0.01731 0.01990 Eigenvalues --- 0.02235 0.02530 0.03428 0.04327 0.04740 Eigenvalues --- 0.05250 0.05476 0.05760 0.05917 0.06451 Eigenvalues --- 0.06860 0.06987 0.07532 0.08069 0.08500 Eigenvalues --- 0.09281 0.09835 0.10116 0.14056 0.15332 Eigenvalues --- 0.15849 0.16414 0.18832 0.31033 0.32894 Eigenvalues --- 0.34553 0.36017 0.36019 0.36246 0.36256 Eigenvalues --- 0.37176 0.37228 0.37235 0.37375 0.38761 Eigenvalues --- 0.39607 0.466391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 A32 1 0.57181 0.32001 -0.23962 -0.22230 0.21263 A34 D17 R11 R16 D31 1 -0.18849 0.18249 0.17904 0.15854 -0.14944 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02248 -0.08824 0.00095 -0.04652 2 R2 -0.01082 -0.00685 0.00070 0.00111 3 R3 -0.00926 -0.00100 0.00030 0.01342 4 R4 -0.05671 0.11878 0.00052 0.01731 5 R5 -0.01298 0.00114 -0.00024 0.01990 6 R6 0.04456 -0.09852 -0.00066 0.02235 7 R7 -0.01270 -0.00036 -0.00004 0.02530 8 R8 0.02194 0.32001 -0.00122 0.03428 9 R9 -0.00855 -0.00048 -0.00064 0.04327 10 R10 -0.01178 -0.00817 0.00043 0.04740 11 R11 0.25865 0.17904 -0.00055 0.05250 12 R12 0.02479 -0.06034 -0.00044 0.05476 13 R13 0.30721 0.09057 -0.00146 0.05760 14 R14 0.00308 0.00392 -0.00013 0.05917 15 R15 0.00015 0.00187 0.00042 0.06451 16 R16 0.23042 0.15854 0.00074 0.06860 17 R17 0.00218 0.00077 0.00040 0.06987 18 R18 0.00110 -0.00038 -0.00021 0.07532 19 R19 -0.08250 0.57181 -0.00019 0.08069 20 A1 -0.06423 0.04006 0.00150 0.08500 21 A2 -0.01569 0.03188 0.00033 0.09281 22 A3 -0.00238 0.03204 -0.00255 0.09835 23 A4 -0.04785 0.04108 -0.00045 0.10116 24 A5 0.00101 -0.01582 0.00009 0.14056 25 A6 0.02948 -0.02802 -0.00396 0.15332 26 A7 -0.03847 0.02123 0.00020 0.15849 27 A8 0.01840 -0.02272 0.00124 0.16414 28 A9 0.00534 -0.00954 -0.00813 0.18832 29 A10 0.09363 0.01234 -0.00064 0.31033 30 A11 -0.00649 0.02913 -0.00478 0.32894 31 A12 -0.04867 0.00859 0.00235 0.34553 32 A13 0.11102 0.03958 -0.00019 0.36017 33 A14 -0.08852 -0.05572 0.00019 0.36019 34 A15 -0.00578 0.01443 0.00052 0.36246 35 A16 -0.08163 -0.05259 -0.00001 0.36256 36 A17 0.12393 -0.12559 0.00348 0.37176 37 A18 -0.04397 0.03391 0.00002 0.37228 38 A19 0.07970 -0.04557 0.00062 0.37235 39 A20 -0.03064 0.04598 0.00554 0.37375 40 A21 -0.00442 0.03129 -0.02439 0.38761 41 A22 -0.01005 0.03578 0.00823 0.39607 42 A23 0.10277 -0.03191 -0.00334 0.46639 43 A24 0.09552 -0.08236 0.000001000.00000 44 A25 -0.05464 -0.04275 0.000001000.00000 45 A26 -0.01592 -0.02551 0.000001000.00000 46 A27 -0.02779 0.04226 0.000001000.00000 47 A28 0.00985 0.02311 0.000001000.00000 48 A29 0.07392 -0.01412 0.000001000.00000 49 A30 0.11966 -0.10249 0.000001000.00000 50 A31 -0.06839 0.00583 0.000001000.00000 51 A32 -0.14228 0.21263 0.000001000.00000 52 A33 0.11324 -0.02824 0.000001000.00000 53 A34 0.16613 -0.18849 0.000001000.00000 54 A35 -0.09440 -0.02526 0.000001000.00000 55 A36 0.15517 -0.10231 0.000001000.00000 56 A37 0.13049 -0.05994 0.000001000.00000 57 A38 -0.01184 -0.05361 0.000001000.00000 58 A39 0.05287 -0.02676 0.000001000.00000 59 A40 0.14510 -0.07872 0.000001000.00000 60 D1 0.26812 -0.22230 0.000001000.00000 61 D2 0.18813 -0.23962 0.000001000.00000 62 D3 0.06214 0.04548 0.000001000.00000 63 D4 -0.01785 0.02816 0.000001000.00000 64 D5 -0.22647 0.14238 0.000001000.00000 65 D6 -0.02734 -0.11329 0.000001000.00000 66 D7 -0.00829 0.01610 0.000001000.00000 67 D8 -0.08538 -0.04382 0.000001000.00000 68 D9 0.07632 0.03186 0.000001000.00000 69 D10 -0.00076 -0.02807 0.000001000.00000 70 D11 -0.03306 0.00814 0.000001000.00000 71 D12 -0.07925 -0.03927 0.000001000.00000 72 D13 -0.26324 0.12031 0.000001000.00000 73 D14 -0.04897 -0.00324 0.000001000.00000 74 D15 0.04353 0.07032 0.000001000.00000 75 D16 -0.00266 0.02291 0.000001000.00000 76 D17 -0.18665 0.18249 0.000001000.00000 77 D18 0.02762 0.05894 0.000001000.00000 78 D19 0.01498 0.03495 0.000001000.00000 79 D20 -0.00310 0.01170 0.000001000.00000 80 D21 0.02046 0.02057 0.000001000.00000 81 D22 0.00238 -0.00269 0.000001000.00000 82 D23 0.02584 0.01053 0.000001000.00000 83 D24 -0.05174 0.04335 0.000001000.00000 84 D25 0.17520 -0.13070 0.000001000.00000 85 D26 -0.00794 0.00112 0.000001000.00000 86 D27 -0.08552 0.03393 0.000001000.00000 87 D28 0.14141 -0.14011 0.000001000.00000 88 D29 0.09397 -0.00821 0.000001000.00000 89 D30 0.01639 0.02461 0.000001000.00000 90 D31 0.24332 -0.14944 0.000001000.00000 91 D32 -0.10325 0.04630 0.000001000.00000 92 D33 -0.18083 0.07911 0.000001000.00000 93 D34 0.04610 -0.09494 0.000001000.00000 94 D35 0.03482 -0.04800 0.000001000.00000 95 D36 0.00670 0.00303 0.000001000.00000 96 D37 -0.03967 0.00794 0.000001000.00000 97 D38 0.01748 0.00902 0.000001000.00000 98 D39 -0.06251 -0.00830 0.000001000.00000 99 D40 0.02194 -0.02703 0.000001000.00000 100 D41 0.01022 -0.00101 0.000001000.00000 101 D42 -0.05283 0.00197 0.000001000.00000 102 D43 0.04746 -0.02831 0.000001000.00000 103 D44 0.03574 -0.00229 0.000001000.00000 104 D45 -0.02731 0.00069 0.000001000.00000 105 D46 0.01478 -0.01422 0.000001000.00000 106 D47 0.00306 0.01181 0.000001000.00000 107 D48 -0.05999 0.01478 0.000001000.00000 108 D49 0.04743 0.05639 0.000001000.00000 109 D50 0.05291 0.04200 0.000001000.00000 110 D51 -0.00269 0.02417 0.000001000.00000 111 D52 -0.02077 0.00091 0.000001000.00000 112 D53 0.02976 0.04560 0.000001000.00000 113 D54 -0.00625 -0.00500 0.000001000.00000 114 D55 0.06187 -0.02374 0.000001000.00000 115 D56 -0.13535 0.03077 0.000001000.00000 RFO step: Lambda0=1.955797202D-05 Lambda=-2.74432509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02170571 RMS(Int)= 0.00027304 Iteration 2 RMS(Cart)= 0.00028603 RMS(Int)= 0.00011453 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54860 0.02252 0.00000 0.05520 0.05517 2.60377 R2 2.02689 -0.00200 0.00000 -0.00246 -0.00235 2.02454 R3 2.02986 0.00054 0.00000 0.00107 0.00107 2.03093 R4 2.63720 -0.00080 0.00000 -0.00283 -0.00291 2.63429 R5 2.02772 0.00100 0.00000 0.00253 0.00253 2.03024 R6 2.60820 -0.01106 0.00000 -0.02633 -0.02638 2.58182 R7 2.02848 0.00104 0.00000 0.00253 0.00253 2.03101 R8 4.19565 0.00261 0.00000 -0.00818 -0.00839 4.18727 R9 2.03179 -0.00118 0.00000 -0.00262 -0.00262 2.02917 R10 2.02208 0.00150 0.00000 0.00134 0.00149 2.02357 R11 4.63695 -0.00006 0.00000 0.00244 0.00250 4.63945 R12 2.60569 -0.00441 0.00000 -0.00914 -0.00906 2.59663 R13 4.49152 0.00041 0.00000 -0.00462 -0.00463 4.48689 R14 2.03035 -0.00069 0.00000 -0.00175 -0.00175 2.02860 R15 2.02292 0.00063 0.00000 -0.00051 -0.00035 2.02257 R16 4.52306 0.00020 0.00000 -0.02377 -0.02377 4.49929 R17 2.02791 0.00037 0.00000 0.00098 0.00098 2.02889 R18 2.02498 -0.00049 0.00000 -0.00133 -0.00133 2.02365 R19 4.14998 0.00000 0.00000 -0.00828 -0.00827 4.14172 A1 2.10643 -0.00156 0.00000 -0.00159 -0.00149 2.10494 A2 2.08661 0.00273 0.00000 0.01031 0.01029 2.09690 A3 2.00387 -0.00060 0.00000 -0.00595 -0.00601 1.99787 A4 2.10979 -0.00063 0.00000 0.01004 0.00995 2.11974 A5 2.06665 0.00339 0.00000 0.01146 0.01149 2.07814 A6 2.08299 -0.00277 0.00000 -0.02117 -0.02114 2.06186 A7 2.13430 -0.00138 0.00000 -0.01394 -0.01404 2.12027 A8 2.05293 0.00202 0.00000 0.01420 0.01418 2.06711 A9 2.07575 -0.00078 0.00000 -0.00161 -0.00154 2.07421 A10 1.78026 0.00295 0.00000 0.00799 0.00791 1.78817 A11 2.10742 -0.00386 0.00000 -0.01848 -0.01870 2.08872 A12 2.11223 0.00209 0.00000 0.00326 0.00319 2.11542 A13 1.68227 0.00144 0.00000 -0.01026 -0.01020 1.67207 A14 1.77185 0.00108 0.00000 0.02239 0.02254 1.79440 A15 2.00061 0.00090 0.00000 0.00417 0.00397 2.00459 A16 1.45041 0.00098 0.00000 0.03179 0.03200 1.48241 A17 1.90356 -0.00102 0.00000 0.00690 0.00667 1.91023 A18 1.90298 0.00172 0.00000 0.00628 0.00616 1.90914 A19 1.60295 0.00084 0.00000 -0.00087 -0.00091 1.60204 A20 1.77810 0.00066 0.00000 -0.01248 -0.01254 1.76556 A21 2.09369 -0.00214 0.00000 -0.00837 -0.00839 2.08530 A22 2.10099 0.00116 0.00000 0.00064 0.00066 2.10165 A23 1.27458 0.00072 0.00000 0.00973 0.00986 1.28444 A24 1.99321 -0.00104 0.00000 0.01271 0.01255 2.00576 A25 2.01189 0.00056 0.00000 0.00355 0.00351 2.01541 A26 1.66232 -0.00015 0.00000 0.01643 0.01643 1.67874 A27 2.08814 0.00117 0.00000 0.00197 0.00187 2.09001 A28 2.09190 -0.00082 0.00000 -0.00035 -0.00031 2.09159 A29 1.30756 -0.00004 0.00000 0.00165 0.00172 1.30929 A30 2.11801 0.00038 0.00000 -0.01696 -0.01707 2.10094 A31 2.01317 -0.00020 0.00000 -0.00237 -0.00231 2.01086 A32 1.15870 -0.00004 0.00000 0.00647 0.00648 1.16518 A33 1.76799 -0.00204 0.00000 -0.00238 -0.00254 1.76545 A34 1.51890 0.00054 0.00000 -0.00828 -0.00831 1.51059 A35 1.80822 -0.00013 0.00000 0.00252 0.00259 1.81082 A36 1.48118 -0.00132 0.00000 0.00117 0.00123 1.48241 A37 1.55935 -0.00146 0.00000 0.00547 0.00557 1.56492 A38 1.89829 -0.00091 0.00000 0.00161 0.00136 1.89965 A39 1.54168 -0.00026 0.00000 0.01708 0.01705 1.55873 A40 1.65714 0.00089 0.00000 -0.01682 -0.01664 1.64050 D1 0.59339 -0.00098 0.00000 -0.00966 -0.00958 0.58380 D2 -2.78214 -0.00141 0.00000 -0.01088 -0.01095 -2.79309 D3 -3.00486 0.00033 0.00000 -0.00419 -0.00402 -3.00887 D4 -0.09720 -0.00010 0.00000 -0.00542 -0.00538 -0.10258 D5 -1.76941 0.00216 0.00000 0.00780 0.00798 -1.76143 D6 1.80849 0.00007 0.00000 -0.00140 -0.00127 1.80722 D7 -0.02941 0.00044 0.00000 0.01245 0.01232 -0.01709 D8 2.89508 -0.00037 0.00000 0.00526 0.00499 2.90006 D9 -2.93491 0.00006 0.00000 0.00933 0.00941 -2.92550 D10 -0.01042 -0.00076 0.00000 0.00214 0.00207 -0.00835 D11 1.00882 -0.00062 0.00000 -0.00240 -0.00239 1.00643 D12 2.95219 0.00109 0.00000 0.02287 0.02264 2.97483 D13 -0.58306 -0.00132 0.00000 -0.00937 -0.00942 -0.59247 D14 1.45549 -0.00064 0.00000 -0.00689 -0.00722 1.44827 D15 -1.91294 -0.00013 0.00000 0.00303 0.00310 -1.90984 D16 0.03043 0.00157 0.00000 0.02830 0.02814 0.05857 D17 2.77837 -0.00083 0.00000 -0.00394 -0.00392 2.77445 D18 -1.46627 -0.00015 0.00000 -0.00146 -0.00172 -1.46800 D19 -0.73857 -0.00382 0.00000 -0.04570 -0.04576 -0.78433 D20 -2.87938 -0.00229 0.00000 -0.03783 -0.03781 -2.91719 D21 -2.92409 -0.00121 0.00000 -0.03765 -0.03776 -2.96185 D22 1.21829 0.00032 0.00000 -0.02979 -0.02981 1.18848 D23 -0.55281 -0.00128 0.00000 0.02233 0.02259 -0.53022 D24 -1.87256 -0.00109 0.00000 0.01126 0.01144 -1.86113 D25 1.73236 -0.00142 0.00000 0.01369 0.01385 1.74621 D26 -0.08745 -0.00114 0.00000 0.01756 0.01746 -0.06999 D27 -1.40720 -0.00095 0.00000 0.00649 0.00631 -1.40089 D28 2.19772 -0.00127 0.00000 0.00893 0.00872 2.20644 D29 1.25839 -0.00013 0.00000 0.02133 0.02142 1.27981 D30 -0.06136 0.00006 0.00000 0.01027 0.01026 -0.05110 D31 -2.73963 -0.00026 0.00000 0.01270 0.01267 -2.72695 D32 -2.31291 -0.00113 0.00000 0.01104 0.01120 -2.30171 D33 2.65052 -0.00094 0.00000 -0.00003 0.00004 2.65057 D34 -0.02774 -0.00127 0.00000 0.00241 0.00246 -0.02529 D35 2.13934 -0.00137 0.00000 -0.03605 -0.03605 2.10329 D36 -2.06137 -0.00011 0.00000 -0.03832 -0.03831 -2.09968 D37 -0.12769 -0.00039 0.00000 -0.03922 -0.03905 -0.16674 D38 -1.03451 -0.00001 0.00000 0.00197 0.00214 -1.03237 D39 1.87315 -0.00044 0.00000 0.00075 0.00077 1.87392 D40 1.01770 -0.00271 0.00000 -0.04566 -0.04553 0.97217 D41 3.12678 -0.00171 0.00000 -0.03682 -0.03671 3.09007 D42 -1.14405 -0.00192 0.00000 -0.03794 -0.03795 -1.18201 D43 -1.08921 -0.00111 0.00000 -0.04223 -0.04223 -1.13144 D44 1.01987 -0.00011 0.00000 -0.03339 -0.03341 0.98645 D45 3.03222 -0.00032 0.00000 -0.03452 -0.03466 2.99756 D46 -3.09322 -0.00062 0.00000 -0.03423 -0.03416 -3.12739 D47 -0.98414 0.00039 0.00000 -0.02540 -0.02534 -1.00949 D48 1.02821 0.00017 0.00000 -0.02652 -0.02659 1.00162 D49 1.39205 -0.00281 0.00000 -0.04155 -0.04149 1.35055 D50 -0.79348 -0.00020 0.00000 -0.03350 -0.03349 -0.82697 D51 1.36730 -0.00188 0.00000 -0.04197 -0.04205 1.32525 D52 -0.77351 -0.00035 0.00000 -0.03410 -0.03410 -0.80761 D53 -2.78527 -0.00087 0.00000 -0.03782 -0.03778 -2.82305 D54 -0.14316 -0.00147 0.00000 0.03413 0.03417 -0.10900 D55 1.66804 -0.00032 0.00000 0.03314 0.03299 1.70103 D56 -1.90326 -0.00132 0.00000 0.02285 0.02278 -1.88049 Item Value Threshold Converged? Maximum Force 0.022522 0.000450 NO RMS Force 0.002713 0.000300 NO Maximum Displacement 0.084619 0.001800 NO RMS Displacement 0.021692 0.001200 NO Predicted change in Energy=-1.423993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127901 0.027138 0.082962 2 6 0 -0.023745 -0.191070 1.434954 3 6 0 1.072406 -0.211215 2.295945 4 6 0 2.346003 -0.035149 1.833819 5 6 0 2.224878 1.941776 0.840393 6 6 0 1.084175 1.999206 0.076468 7 1 0 -1.005838 -0.131272 1.866420 8 1 0 0.892927 -0.158387 3.354299 9 1 0 0.998738 -0.325197 -0.432087 10 1 0 -0.735913 0.160012 -0.542495 11 1 0 3.151114 0.098017 2.531734 12 1 0 2.641137 -0.395628 0.869652 13 1 0 3.174639 1.796909 0.361498 14 1 0 2.260166 2.418182 1.798168 15 1 0 1.156295 1.946311 -0.993445 16 1 0 0.217019 2.503826 0.450846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377858 0.000000 3 C 2.417890 1.394008 0.000000 4 C 2.826545 2.408134 1.366240 0.000000 5 C 2.938852 3.155763 2.842920 2.215806 0.000000 6 C 2.191702 2.805402 3.132440 2.969695 1.374075 7 H 2.119240 1.074358 2.123672 3.353378 3.973384 8 H 3.364718 2.127261 1.074764 2.106770 3.536170 9 H 1.071341 2.132909 2.731406 2.652090 2.874333 10 H 1.074722 2.130903 3.385937 3.896557 3.722008 11 H 3.891186 3.371384 2.114770 1.073789 2.667957 12 H 2.667202 2.731850 2.128201 1.070826 2.374360 13 H 3.534443 3.915869 3.491996 2.492148 1.073487 14 H 3.633949 3.486599 2.927847 2.455091 1.070300 15 H 2.428883 3.443547 3.934723 3.651713 2.122463 16 H 2.505448 2.879046 3.392275 3.590485 2.121119 6 7 8 9 10 6 C 0.000000 7 H 3.480089 0.000000 8 H 3.928862 2.412432 0.000000 9 H 2.380919 3.055988 3.791535 0.000000 10 H 2.660540 2.441429 4.235505 1.804613 0.000000 11 H 3.730293 4.216097 2.416975 3.687285 4.956179 12 H 2.964541 3.789968 3.047293 2.096892 3.702345 13 H 2.119482 4.843456 4.241020 3.141283 4.334634 14 H 2.126675 4.143810 3.305994 3.753847 4.422050 15 H 1.073644 4.143669 4.837561 2.345143 2.640961 16 H 1.070869 3.231558 3.996783 3.064968 2.718138 11 12 13 14 15 11 H 0.000000 12 H 1.807285 0.000000 13 H 2.756213 2.313021 0.000000 14 H 2.591346 2.987442 1.812805 0.000000 15 H 4.452233 3.340743 2.435550 3.038799 0.000000 16 H 4.327463 3.802444 3.042241 2.448891 1.810811 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371690 1.414134 0.510829 2 6 0 1.276087 0.733298 -0.274677 3 6 0 1.315418 -0.659965 -0.297679 4 6 0 0.472407 -1.410353 0.472296 5 6 0 -1.524938 -0.717989 -0.191815 6 6 0 -1.528184 0.653633 -0.273821 7 1 0 1.810986 1.267892 -1.037789 8 1 0 1.871264 -1.143413 -1.080258 9 1 0 0.064866 1.017898 1.457734 10 1 0 0.275861 2.480926 0.422524 11 1 0 0.418525 -2.472174 0.321781 12 1 0 0.161099 -1.076718 1.441029 13 1 0 -2.005109 -1.198643 0.639317 14 1 0 -1.430351 -1.313469 -1.076122 15 1 0 -2.049824 1.230352 0.466449 16 1 0 -1.412203 1.130797 -1.225463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515369 3.6307878 2.3570956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.6546710707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602829886 A.U. after 14 cycles Convg = 0.5684D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213598 -0.000676244 0.006633650 2 6 0.000163930 0.000198091 -0.004856111 3 6 -0.003630069 -0.000779500 -0.000186556 4 6 0.004205565 0.001648140 -0.001703481 5 6 0.001285863 -0.001209984 0.002457675 6 6 -0.001278696 -0.000989168 -0.002141133 7 1 -0.000286450 0.000240033 -0.000656668 8 1 -0.000503210 0.000451957 -0.000328894 9 1 -0.000292673 -0.000047109 0.000242038 10 1 -0.000167296 0.000129517 0.000819254 11 1 0.000899638 -0.001026856 -0.000204758 12 1 -0.000353480 -0.000557347 0.000296005 13 1 0.000525146 0.000838607 0.000400293 14 1 -0.000105090 0.001223424 -0.000448358 15 1 0.000192576 0.000913650 -0.000096101 16 1 -0.000442155 -0.000357210 -0.000226854 ------------------------------------------------------------------- Cartesian Forces: Max 0.006633650 RMS 0.001646766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006129382 RMS 0.000829701 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04938 -0.01190 0.01396 0.01742 0.02005 Eigenvalues --- 0.02249 0.02431 0.03382 0.04318 0.04716 Eigenvalues --- 0.05221 0.05375 0.05698 0.05943 0.06470 Eigenvalues --- 0.06843 0.07061 0.07563 0.07941 0.08430 Eigenvalues --- 0.09275 0.09828 0.10136 0.14092 0.15407 Eigenvalues --- 0.15836 0.16434 0.19336 0.31032 0.32954 Eigenvalues --- 0.34532 0.36018 0.36019 0.36248 0.36256 Eigenvalues --- 0.37195 0.37228 0.37236 0.37451 0.39513 Eigenvalues --- 0.42845 0.467901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 A32 1 0.55007 0.34595 -0.23143 -0.20683 0.19428 R11 D17 R16 A34 D31 1 0.19191 0.18182 0.17669 -0.16773 -0.16207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04248 -0.07323 -0.00067 -0.04938 2 R2 -0.01233 -0.00697 0.00177 -0.01190 3 R3 -0.00891 -0.00015 0.00089 0.01396 4 R4 -0.05759 0.11970 -0.00026 0.01742 5 R5 -0.01210 0.00095 0.00017 0.02005 6 R6 0.03574 -0.10690 -0.00001 0.02249 7 R7 -0.01182 0.00009 0.00021 0.02431 8 R8 0.02014 0.34595 -0.00037 0.03382 9 R9 -0.00956 -0.00141 0.00001 0.04318 10 R10 -0.01122 -0.00666 -0.00005 0.04716 11 R11 0.26082 0.19191 -0.00043 0.05221 12 R12 0.02098 -0.06576 0.00023 0.05375 13 R13 0.30724 0.10699 -0.00056 0.05698 14 R14 0.00245 0.00344 0.00066 0.05943 15 R15 -0.00010 0.00222 -0.00021 0.06470 16 R16 0.22308 0.17669 0.00046 0.06843 17 R17 0.00256 0.00072 0.00014 0.07061 18 R18 0.00061 -0.00041 -0.00014 0.07563 19 R19 -0.08629 0.55007 -0.00020 0.07941 20 A1 -0.06403 0.03245 0.00026 0.08430 21 A2 -0.01132 0.03501 0.00010 0.09275 22 A3 -0.00464 0.03016 -0.00016 0.09828 23 A4 -0.04494 0.03607 0.00011 0.10136 24 A5 0.00560 -0.01241 0.00022 0.14092 25 A6 0.02224 -0.02785 0.00061 0.15407 26 A7 -0.04306 0.02089 0.00008 0.15836 27 A8 0.02312 -0.02022 -0.00013 0.16434 28 A9 0.00406 -0.01018 0.00184 0.19336 29 A10 0.09743 0.00855 0.00005 0.31032 30 A11 -0.01505 0.02780 0.00091 0.32954 31 A12 -0.04964 0.01401 -0.00030 0.34532 32 A13 0.10911 0.04006 0.00023 0.36018 33 A14 -0.08033 -0.05429 0.00007 0.36019 34 A15 -0.00677 0.01779 -0.00015 0.36248 35 A16 -0.07028 -0.05423 -0.00001 0.36256 36 A17 0.12669 -0.13179 -0.00025 0.37195 37 A18 -0.04208 0.02850 -0.00008 0.37228 38 A19 0.08005 -0.04184 -0.00008 0.37236 39 A20 -0.03450 0.04876 -0.00061 0.37451 40 A21 -0.00807 0.03160 0.00105 0.39513 41 A22 -0.01079 0.03536 -0.00791 0.42845 42 A23 0.10662 -0.03269 0.00201 0.46790 43 A24 0.10053 -0.09121 0.000001000.00000 44 A25 -0.05419 -0.03834 0.000001000.00000 45 A26 -0.01119 -0.03227 0.000001000.00000 46 A27 -0.02707 0.04478 0.000001000.00000 47 A28 0.00974 0.01836 0.000001000.00000 48 A29 0.07586 -0.00676 0.000001000.00000 49 A30 0.11392 -0.09418 0.000001000.00000 50 A31 -0.06970 0.00533 0.000001000.00000 51 A32 -0.14096 0.19428 0.000001000.00000 52 A33 0.11233 -0.03183 0.000001000.00000 53 A34 0.16398 -0.16773 0.000001000.00000 54 A35 -0.09392 -0.03214 0.000001000.00000 55 A36 0.15597 -0.10613 0.000001000.00000 56 A37 0.13298 -0.06596 0.000001000.00000 57 A38 -0.01138 -0.05069 0.000001000.00000 58 A39 0.05947 -0.03213 0.000001000.00000 59 A40 0.13988 -0.07013 0.000001000.00000 60 D1 0.26582 -0.20683 0.000001000.00000 61 D2 0.18451 -0.23143 0.000001000.00000 62 D3 0.06040 0.05010 0.000001000.00000 63 D4 -0.02091 0.02550 0.000001000.00000 64 D5 -0.22414 0.13440 0.000001000.00000 65 D6 -0.02913 -0.10998 0.000001000.00000 66 D7 -0.00261 0.00450 0.000001000.00000 67 D8 -0.08311 -0.04561 0.000001000.00000 68 D9 0.08003 0.02697 0.000001000.00000 69 D10 -0.00048 -0.02314 0.000001000.00000 70 D11 -0.03303 0.01221 0.000001000.00000 71 D12 -0.07113 -0.03608 0.000001000.00000 72 D13 -0.26695 0.13027 0.000001000.00000 73 D14 -0.05066 0.00167 0.000001000.00000 74 D15 0.04545 0.06376 0.000001000.00000 75 D16 0.00735 0.01547 0.000001000.00000 76 D17 -0.18847 0.18182 0.000001000.00000 77 D18 0.02782 0.05322 0.000001000.00000 78 D19 -0.00225 0.04671 0.000001000.00000 79 D20 -0.01743 0.02308 0.000001000.00000 80 D21 0.00684 0.03532 0.000001000.00000 81 D22 -0.00834 0.01169 0.000001000.00000 82 D23 0.03359 -0.00499 0.000001000.00000 83 D24 -0.04829 0.02220 0.000001000.00000 84 D25 0.17998 -0.14448 0.000001000.00000 85 D26 -0.00192 -0.01342 0.000001000.00000 86 D27 -0.08380 0.01377 0.000001000.00000 87 D28 0.14448 -0.15290 0.000001000.00000 88 D29 0.10175 -0.02258 0.000001000.00000 89 D30 0.01988 0.00460 0.000001000.00000 90 D31 0.24815 -0.16207 0.000001000.00000 91 D32 -0.09985 0.04171 0.000001000.00000 92 D33 -0.18172 0.06890 0.000001000.00000 93 D34 0.04655 -0.09778 0.000001000.00000 94 D35 0.02121 -0.02446 0.000001000.00000 95 D36 -0.00599 0.03002 0.000001000.00000 96 D37 -0.05436 0.03869 0.000001000.00000 97 D38 0.01863 0.00349 0.000001000.00000 98 D39 -0.06268 -0.02111 0.000001000.00000 99 D40 0.00385 -0.00210 0.000001000.00000 100 D41 -0.00411 0.02358 0.000001000.00000 101 D42 -0.06700 0.02526 0.000001000.00000 102 D43 0.03227 -0.00130 0.000001000.00000 103 D44 0.02432 0.02437 0.000001000.00000 104 D45 -0.03858 0.02605 0.000001000.00000 105 D46 0.00167 0.00953 0.000001000.00000 106 D47 -0.00629 0.03521 0.000001000.00000 107 D48 -0.06918 0.03688 0.000001000.00000 108 D49 0.03188 0.06389 0.000001000.00000 109 D50 0.04097 0.05250 0.000001000.00000 110 D51 -0.01843 0.03962 0.000001000.00000 111 D52 -0.03361 0.01600 0.000001000.00000 112 D53 0.01570 0.05680 0.000001000.00000 113 D54 0.00573 -0.02995 0.000001000.00000 114 D55 0.07390 -0.04754 0.000001000.00000 115 D56 -0.12770 0.01675 0.000001000.00000 RFO step: Lambda0=9.215271570D-06 Lambda=-1.21675521D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06288416 RMS(Int)= 0.00295204 Iteration 2 RMS(Cart)= 0.00313297 RMS(Int)= 0.00140837 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00140837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60377 -0.00613 0.00000 -0.06977 -0.06951 2.53426 R2 2.02454 0.00038 0.00000 -0.00289 -0.00093 2.02361 R3 2.03093 -0.00033 0.00000 -0.00375 -0.00375 2.02718 R4 2.63429 -0.00034 0.00000 0.01103 0.01200 2.64630 R5 2.03024 0.00001 0.00000 0.00115 0.00115 2.03140 R6 2.58182 0.00402 0.00000 0.02375 0.02453 2.60635 R7 2.03101 -0.00022 0.00000 -0.00202 -0.00202 2.02899 R8 4.18727 -0.00078 0.00000 -0.00576 -0.00777 4.17950 R9 2.02917 0.00041 0.00000 0.00408 0.00408 2.03324 R10 2.02357 -0.00057 0.00000 -0.00480 -0.00386 2.01971 R11 4.63945 0.00072 0.00000 0.07511 0.07629 4.71574 R12 2.59663 0.00238 0.00000 0.01432 0.01335 2.60998 R13 4.48689 0.00029 0.00000 0.00948 0.00946 4.49635 R14 2.02860 0.00017 0.00000 0.00211 0.00211 2.03071 R15 2.02257 -0.00028 0.00000 -0.00034 0.00038 2.02295 R16 4.49929 -0.00023 0.00000 -0.01785 -0.01845 4.48083 R17 2.02889 0.00006 0.00000 0.00121 0.00121 2.03011 R18 2.02365 0.00011 0.00000 0.00024 0.00024 2.02389 R19 4.14172 0.00002 0.00000 0.10844 0.10740 4.24911 A1 2.10494 0.00042 0.00000 0.02073 0.02137 2.12631 A2 2.09690 -0.00078 0.00000 -0.01072 -0.01050 2.08640 A3 1.99787 0.00025 0.00000 0.00971 0.00809 2.00596 A4 2.11974 0.00027 0.00000 0.00853 0.00776 2.12751 A5 2.07814 -0.00085 0.00000 -0.01067 -0.01043 2.06770 A6 2.06186 0.00059 0.00000 0.00540 0.00555 2.06740 A7 2.12027 0.00045 0.00000 0.01059 0.01020 2.13047 A8 2.06711 -0.00065 0.00000 -0.01672 -0.01695 2.05015 A9 2.07421 0.00021 0.00000 0.00067 0.00083 2.07504 A10 1.78817 -0.00088 0.00000 -0.01202 -0.01355 1.77462 A11 2.08872 0.00084 0.00000 0.01090 0.01131 2.10004 A12 2.11542 -0.00066 0.00000 -0.01439 -0.01435 2.10108 A13 1.67207 -0.00050 0.00000 -0.05093 -0.05076 1.62131 A14 1.79440 0.00039 0.00000 0.03131 0.03159 1.82599 A15 2.00459 -0.00028 0.00000 -0.00878 -0.00957 1.99502 A16 1.48241 0.00050 0.00000 0.07324 0.07448 1.55689 A17 1.91023 0.00049 0.00000 0.01779 0.01513 1.92537 A18 1.90914 -0.00065 0.00000 0.00190 -0.00214 1.90700 A19 1.60204 -0.00006 0.00000 -0.01698 -0.01634 1.58571 A20 1.76556 -0.00044 0.00000 -0.05219 -0.05438 1.71118 A21 2.08530 0.00062 0.00000 0.00761 0.00817 2.09347 A22 2.10165 -0.00036 0.00000 -0.00274 -0.00269 2.09896 A23 1.28444 0.00012 0.00000 0.02978 0.03253 1.31697 A24 2.00576 0.00069 0.00000 0.05956 0.05877 2.06453 A25 2.01541 -0.00032 0.00000 -0.01828 -0.01860 1.99680 A26 1.67874 0.00014 0.00000 0.06220 0.05976 1.73851 A27 2.09001 -0.00023 0.00000 -0.00218 -0.00229 2.08773 A28 2.09159 0.00028 0.00000 0.01412 0.01412 2.10571 A29 1.30929 0.00054 0.00000 0.00229 0.00502 1.31431 A30 2.10094 -0.00060 0.00000 -0.08723 -0.08758 2.01336 A31 2.01086 -0.00013 0.00000 -0.00499 -0.00457 2.00629 A32 1.16518 0.00010 0.00000 0.06164 0.06151 1.22669 A33 1.76545 0.00067 0.00000 0.01679 0.01472 1.78017 A34 1.51059 -0.00021 0.00000 -0.06107 -0.06058 1.45001 A35 1.81082 -0.00012 0.00000 -0.00185 -0.00067 1.81015 A36 1.48241 0.00064 0.00000 0.00871 0.00951 1.49192 A37 1.56492 0.00085 0.00000 0.04407 0.04596 1.61088 A38 1.89965 0.00022 0.00000 0.00613 0.00115 1.90080 A39 1.55873 0.00063 0.00000 0.05483 0.05480 1.61353 A40 1.64050 -0.00071 0.00000 -0.07736 -0.07345 1.56706 D1 0.58380 0.00010 0.00000 -0.04970 -0.04880 0.53501 D2 -2.79309 0.00020 0.00000 -0.03296 -0.03348 -2.82657 D3 -3.00887 -0.00012 0.00000 0.00306 0.00494 -3.00393 D4 -0.10258 -0.00002 0.00000 0.01980 0.02026 -0.08233 D5 -1.76143 -0.00068 0.00000 0.01545 0.01870 -1.74273 D6 1.80722 -0.00021 0.00000 -0.02927 -0.02798 1.77923 D7 -0.01709 0.00009 0.00000 0.04768 0.04687 0.02978 D8 2.90006 0.00014 0.00000 0.01974 0.01842 2.91848 D9 -2.92550 0.00018 0.00000 0.03319 0.03364 -2.89186 D10 -0.00835 0.00023 0.00000 0.00525 0.00519 -0.00316 D11 1.00643 0.00022 0.00000 0.00660 0.00598 1.01241 D12 2.97483 0.00048 0.00000 0.04231 0.04128 3.01611 D13 -0.59247 0.00016 0.00000 0.00698 0.00616 -0.58631 D14 1.44827 0.00012 0.00000 -0.01419 -0.01639 1.43188 D15 -1.90984 0.00028 0.00000 0.03681 0.03701 -1.87282 D16 0.05857 0.00054 0.00000 0.07252 0.07231 0.13088 D17 2.77445 0.00021 0.00000 0.03720 0.03719 2.81165 D18 -1.46800 0.00018 0.00000 0.01602 0.01464 -1.45335 D19 -0.78433 0.00079 0.00000 -0.11695 -0.11685 -0.90117 D20 -2.91719 0.00031 0.00000 -0.11835 -0.11819 -3.03538 D21 -2.96185 0.00007 0.00000 -0.13725 -0.13713 -3.09898 D22 1.18848 -0.00041 0.00000 -0.13865 -0.13848 1.05000 D23 -0.53022 0.00078 0.00000 0.12625 0.12914 -0.40108 D24 -1.86113 0.00008 0.00000 0.08860 0.09033 -1.77080 D25 1.74621 0.00029 0.00000 0.07313 0.07352 1.81973 D26 -0.06999 0.00062 0.00000 0.10312 0.10315 0.03316 D27 -1.40089 -0.00008 0.00000 0.06548 0.06433 -1.33656 D28 2.20644 0.00013 0.00000 0.05000 0.04753 2.25397 D29 1.27981 0.00058 0.00000 0.11005 0.11128 1.39108 D30 -0.05110 -0.00013 0.00000 0.07240 0.07246 0.02136 D31 -2.72695 0.00008 0.00000 0.05693 0.05566 -2.67129 D32 -2.30171 0.00033 0.00000 0.07100 0.07401 -2.22770 D33 2.65057 -0.00037 0.00000 0.03336 0.03519 2.68576 D34 -0.02529 -0.00016 0.00000 0.01789 0.01839 -0.00689 D35 2.10329 0.00009 0.00000 -0.12395 -0.12585 1.97744 D36 -2.09968 -0.00019 0.00000 -0.14158 -0.14167 -2.24135 D37 -0.16674 -0.00002 0.00000 -0.14057 -0.13734 -0.30407 D38 -1.03237 -0.00015 0.00000 0.00782 0.00967 -1.02270 D39 1.87392 -0.00005 0.00000 0.02456 0.02498 1.89890 D40 0.97217 0.00041 0.00000 -0.13540 -0.13489 0.83728 D41 3.09007 0.00045 0.00000 -0.11506 -0.11449 2.97558 D42 -1.18201 0.00035 0.00000 -0.11765 -0.11905 -1.30106 D43 -1.13144 -0.00001 0.00000 -0.14552 -0.14579 -1.27723 D44 0.98645 0.00003 0.00000 -0.12517 -0.12539 0.86107 D45 2.99756 -0.00006 0.00000 -0.12777 -0.12995 2.86761 D46 -3.12739 -0.00021 0.00000 -0.14071 -0.14035 3.01545 D47 -1.00949 -0.00017 0.00000 -0.12036 -0.11995 -1.12944 D48 1.00162 -0.00027 0.00000 -0.12295 -0.12451 0.87711 D49 1.35055 0.00061 0.00000 -0.10132 -0.10062 1.24993 D50 -0.82697 -0.00011 0.00000 -0.12162 -0.12091 -0.94788 D51 1.32525 0.00022 0.00000 -0.13025 -0.13002 1.19523 D52 -0.80761 -0.00026 0.00000 -0.13165 -0.13137 -0.93897 D53 -2.82305 0.00004 0.00000 -0.11462 -0.11380 -2.93685 D54 -0.10900 0.00089 0.00000 0.15940 0.15824 0.04924 D55 1.70103 0.00069 0.00000 0.14320 0.14037 1.84140 D56 -1.88049 0.00044 0.00000 0.10416 0.10311 -1.77738 Item Value Threshold Converged? Maximum Force 0.006129 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.267872 0.001800 NO RMS Displacement 0.062600 0.001200 NO Predicted change in Energy=-4.790178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076533 0.007373 0.123423 2 6 0 -0.032109 -0.187006 1.445881 3 6 0 1.090281 -0.229443 2.282210 4 6 0 2.369100 -0.039835 1.801671 5 6 0 2.210352 1.967241 0.886226 6 6 0 1.128772 1.992198 0.027675 7 1 0 -1.004483 -0.107836 1.897298 8 1 0 0.921006 -0.177285 3.341192 9 1 0 0.931619 -0.326377 -0.428082 10 1 0 -0.808512 0.160167 -0.463194 11 1 0 3.199213 0.036787 2.481891 12 1 0 2.633119 -0.373362 0.821186 13 1 0 3.206488 1.883810 0.491857 14 1 0 2.151603 2.445802 1.841999 15 1 0 1.289375 1.907968 -1.031194 16 1 0 0.219544 2.483258 0.309094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341075 0.000000 3 C 2.396692 1.400360 0.000000 4 C 2.841585 2.431882 1.379219 0.000000 5 C 2.996020 3.159529 2.833505 2.211695 0.000000 6 C 2.248534 2.847434 3.165454 2.968945 1.381141 7 H 2.080505 1.074968 2.133303 3.375623 3.957698 8 H 3.331857 2.121492 1.073693 2.118016 3.505462 9 H 1.070850 2.111855 2.716662 2.668380 2.936537 10 H 1.072739 2.089951 3.360722 3.907278 3.768287 11 H 3.913358 3.400712 2.135028 1.075946 2.692702 12 H 2.677306 2.743795 2.129708 1.068783 2.379366 13 H 3.667885 3.960676 3.485618 2.473306 1.074604 14 H 3.633918 3.443427 2.911551 2.495461 1.070501 15 H 2.533059 3.503018 3.948014 3.603452 2.127960 16 H 2.486952 2.913061 3.465561 3.635157 2.136041 6 7 8 9 10 6 C 0.000000 7 H 3.529364 0.000000 8 H 3.966008 2.407730 0.000000 9 H 2.371155 3.033751 3.772236 0.000000 10 H 2.711154 2.383726 4.192667 1.807211 0.000000 11 H 3.759460 4.246613 2.444269 3.706995 4.974998 12 H 2.913519 3.802719 3.052901 2.111393 3.712022 13 H 2.131693 4.865613 4.194073 3.302461 4.472504 14 H 2.131599 4.060173 3.262290 3.785051 4.393213 15 H 1.074286 4.230995 4.858162 2.341801 2.789007 16 H 1.070995 3.276339 4.094405 2.990740 2.655199 11 12 13 14 15 11 H 0.000000 12 H 1.801840 0.000000 13 H 2.715103 2.352028 0.000000 14 H 2.703757 3.036709 1.803191 0.000000 15 H 4.414812 3.231319 2.448589 3.047613 0.000000 16 H 4.425459 3.774633 3.051978 2.466587 1.808831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537898 -1.390581 0.482599 2 6 0 -1.332718 -0.634651 -0.288967 3 6 0 -1.257519 0.763674 -0.282558 4 6 0 -0.339943 1.444091 0.490315 5 6 0 1.571498 0.608812 -0.244734 6 6 0 1.510308 -0.770469 -0.207486 7 1 0 -1.894763 -1.113751 -1.070071 8 1 0 -1.767264 1.290598 -1.066986 9 1 0 -0.180275 -1.047537 1.431885 10 1 0 -0.536838 -2.455948 0.357059 11 1 0 -0.227773 2.509340 0.388722 12 1 0 -0.044356 1.059449 1.442668 13 1 0 2.114778 1.142349 0.513527 14 1 0 1.489069 1.127483 -1.177557 15 1 0 1.991205 -1.301835 0.592814 16 1 0 1.373860 -1.335403 -1.107076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4276725 3.5905251 2.3262424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.0442755706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602142954 A.U. after 14 cycles Convg = 0.8162D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045068 0.000048211 -0.025572390 2 6 0.000675293 -0.003248611 0.021761661 3 6 0.010932267 0.003939990 -0.000442004 4 6 -0.012832153 -0.008168533 0.005402816 5 6 -0.007607751 0.005725508 -0.008144861 6 6 0.010036148 0.005556703 0.006227381 7 1 0.000989213 -0.000355891 0.001860457 8 1 0.001202401 -0.000320154 0.000974598 9 1 -0.000583900 -0.000668332 0.000444504 10 1 0.000005946 0.000737953 -0.002386298 11 1 -0.001943331 0.001510085 0.000042549 12 1 0.000222837 0.000122863 -0.001921358 13 1 -0.001001764 -0.001517307 -0.000767188 14 1 -0.001539976 -0.001007641 0.000792487 15 1 -0.000398764 -0.002084102 0.000504160 16 1 0.000798466 -0.000270741 0.001223486 ------------------------------------------------------------------- Cartesian Forces: Max 0.025572390 RMS 0.006294493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023510069 RMS 0.003006344 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05891 0.00141 0.01151 0.01720 0.01961 Eigenvalues --- 0.02260 0.02387 0.02710 0.04180 0.04587 Eigenvalues --- 0.04847 0.05366 0.05417 0.05859 0.06442 Eigenvalues --- 0.06687 0.07339 0.07720 0.07888 0.08308 Eigenvalues --- 0.09131 0.09840 0.10025 0.14045 0.15412 Eigenvalues --- 0.15830 0.16564 0.19266 0.30978 0.32966 Eigenvalues --- 0.34617 0.36018 0.36023 0.36249 0.36258 Eigenvalues --- 0.37196 0.37229 0.37236 0.37468 0.39419 Eigenvalues --- 0.45136 0.492341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 A32 1 0.55625 0.31958 -0.24767 -0.23861 0.22319 R11 A34 D17 D5 D28 1 0.19984 -0.19430 0.16944 0.16569 -0.15693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01522 -0.02582 0.00480 -0.05891 2 R2 -0.01598 -0.01351 -0.00024 0.00141 3 R3 -0.00984 0.00413 -0.00053 0.01151 4 R4 -0.05089 0.09999 -0.00052 0.01720 5 R5 -0.01117 0.00114 0.00015 0.01961 6 R6 0.04586 -0.10363 -0.00028 0.02260 7 R7 -0.01201 0.00068 -0.00006 0.02387 8 R8 0.01166 0.31958 0.00246 0.02710 9 R9 -0.00771 -0.00129 0.00038 0.04180 10 R10 -0.01132 0.00083 -0.00076 0.04587 11 R11 0.27058 0.19984 -0.00160 0.04847 12 R12 0.02594 -0.10545 -0.00046 0.05366 13 R13 0.29629 0.09707 0.00076 0.05417 14 R14 0.00305 0.00390 -0.00067 0.05859 15 R15 0.00235 0.00033 0.00027 0.06442 16 R16 0.20568 0.12253 -0.00035 0.06687 17 R17 0.00284 -0.00054 -0.00022 0.07339 18 R18 0.00066 -0.00238 0.00051 0.07720 19 R19 -0.04733 0.55625 0.00046 0.07888 20 A1 -0.04883 0.04143 -0.00057 0.08308 21 A2 -0.01173 0.03318 -0.00035 0.09131 22 A3 -0.00097 0.01813 -0.00011 0.09840 23 A4 -0.04195 0.03261 -0.00010 0.10025 24 A5 0.00345 -0.00600 -0.00067 0.14045 25 A6 0.02438 -0.02763 -0.00108 0.15412 26 A7 -0.03546 0.02690 -0.00004 0.15830 27 A8 0.01416 -0.02695 -0.00025 0.16564 28 A9 0.00192 -0.01389 -0.00363 0.19266 29 A10 0.08511 0.01797 0.00017 0.30978 30 A11 -0.01412 0.00514 -0.00243 0.32966 31 A12 -0.05021 0.02063 -0.00023 0.34617 32 A13 0.08539 0.04643 0.00030 0.36018 33 A14 -0.06375 -0.00845 -0.00052 0.36023 34 A15 -0.01351 0.01252 -0.00034 0.36249 35 A16 -0.04030 -0.01204 0.00005 0.36258 36 A17 0.12810 -0.12472 0.00027 0.37196 37 A18 -0.04362 0.03932 0.00019 0.37229 38 A19 0.07439 -0.02309 0.00017 0.37236 39 A20 -0.05208 0.05386 0.00087 0.37468 40 A21 -0.00738 0.00662 -0.00290 0.39419 41 A22 -0.01173 0.03854 0.01732 0.45136 42 A23 0.11491 -0.02158 -0.02595 0.49234 43 A24 0.11766 -0.06983 0.000001000.00000 44 A25 -0.06102 -0.03487 0.000001000.00000 45 A26 0.00888 -0.01412 0.000001000.00000 46 A27 -0.02932 0.02930 0.000001000.00000 47 A28 0.01848 0.02488 0.000001000.00000 48 A29 0.07379 0.00888 0.000001000.00000 49 A30 0.08028 -0.12104 0.000001000.00000 50 A31 -0.06727 0.00568 0.000001000.00000 51 A32 -0.11412 0.22319 0.000001000.00000 52 A33 0.11179 -0.03970 0.000001000.00000 53 A34 0.13301 -0.19430 0.000001000.00000 54 A35 -0.08863 -0.01360 0.000001000.00000 55 A36 0.15502 -0.10098 0.000001000.00000 56 A37 0.14455 -0.04971 0.000001000.00000 57 A38 -0.00907 -0.04410 0.000001000.00000 58 A39 0.07562 -0.00373 0.000001000.00000 59 A40 0.11085 -0.09236 0.000001000.00000 60 D1 0.24135 -0.23861 0.000001000.00000 61 D2 0.17015 -0.24767 0.000001000.00000 62 D3 0.05988 0.03884 0.000001000.00000 63 D4 -0.01132 0.02978 0.000001000.00000 64 D5 -0.21333 0.16569 0.000001000.00000 65 D6 -0.03796 -0.10281 0.000001000.00000 66 D7 0.01555 0.02030 0.000001000.00000 67 D8 -0.07121 -0.04489 0.000001000.00000 68 D9 0.08927 0.02674 0.000001000.00000 69 D10 0.00251 -0.03846 0.000001000.00000 70 D11 -0.03165 -0.00231 0.000001000.00000 71 D12 -0.05610 0.00288 0.000001000.00000 72 D13 -0.25385 0.10165 0.000001000.00000 73 D14 -0.05853 -0.01064 0.000001000.00000 74 D15 0.05470 0.06547 0.000001000.00000 75 D16 0.03025 0.07067 0.000001000.00000 76 D17 -0.16750 0.16944 0.000001000.00000 77 D18 0.02782 0.05714 0.000001000.00000 78 D19 -0.04709 0.02673 0.000001000.00000 79 D20 -0.06013 0.01994 0.000001000.00000 80 D21 -0.04305 0.01622 0.000001000.00000 81 D22 -0.05609 0.00943 0.000001000.00000 82 D23 0.07555 0.00559 0.000001000.00000 83 D24 -0.01261 0.00140 0.000001000.00000 84 D25 0.20299 -0.15221 0.000001000.00000 85 D26 0.03259 0.00087 0.000001000.00000 86 D27 -0.05557 -0.00332 0.000001000.00000 87 D28 0.16003 -0.15693 0.000001000.00000 88 D29 0.13597 0.00620 0.000001000.00000 89 D30 0.04781 0.00201 0.000001000.00000 90 D31 0.26340 -0.15161 0.000001000.00000 91 D32 -0.07123 0.02144 0.000001000.00000 92 D33 -0.15939 0.01725 0.000001000.00000 93 D34 0.05621 -0.13636 0.000001000.00000 94 D35 -0.02703 -0.05366 0.000001000.00000 95 D36 -0.05544 -0.01996 0.000001000.00000 96 D37 -0.10810 0.00194 0.000001000.00000 97 D38 0.02335 0.00957 0.000001000.00000 98 D39 -0.04785 0.00051 0.000001000.00000 99 D40 -0.05141 -0.02548 0.000001000.00000 100 D41 -0.05305 -0.00700 0.000001000.00000 101 D42 -0.11416 -0.00557 0.000001000.00000 102 D43 -0.02326 -0.03438 0.000001000.00000 103 D44 -0.02490 -0.01590 0.000001000.00000 104 D45 -0.08601 -0.01448 0.000001000.00000 105 D46 -0.05273 -0.01197 0.000001000.00000 106 D47 -0.05437 0.00650 0.000001000.00000 107 D48 -0.11548 0.00793 0.000001000.00000 108 D49 -0.00781 0.05775 0.000001000.00000 109 D50 -0.00377 0.04724 0.000001000.00000 110 D51 -0.06602 0.02882 0.000001000.00000 111 D52 -0.07906 0.02202 0.000001000.00000 112 D53 -0.02674 0.05983 0.000001000.00000 113 D54 0.06147 -0.01839 0.000001000.00000 114 D55 0.12189 -0.01778 0.000001000.00000 115 D56 -0.08531 -0.00254 0.000001000.00000 RFO step: Lambda0=3.878397051D-04 Lambda=-2.50187005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01382360 RMS(Int)= 0.00017509 Iteration 2 RMS(Cart)= 0.00013193 RMS(Int)= 0.00008434 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53426 0.02351 0.00000 0.05100 0.05093 2.58520 R2 2.02361 -0.00237 0.00000 -0.00085 -0.00067 2.02294 R3 2.02718 0.00141 0.00000 0.00283 0.00283 2.03002 R4 2.64630 -0.00123 0.00000 -0.00789 -0.00790 2.63840 R5 2.03140 -0.00014 0.00000 -0.00085 -0.00085 2.03055 R6 2.60635 -0.01269 0.00000 -0.01877 -0.01870 2.58764 R7 2.02899 0.00076 0.00000 0.00136 0.00136 2.03035 R8 4.17950 0.00363 0.00000 -0.01117 -0.01111 4.16839 R9 2.03324 -0.00136 0.00000 -0.00294 -0.00294 2.03030 R10 2.01971 0.00231 0.00000 0.00358 0.00358 2.02328 R11 4.71574 -0.00021 0.00000 -0.01802 -0.01800 4.69773 R12 2.60998 -0.01116 0.00000 -0.01027 -0.01026 2.59972 R13 4.49635 0.00075 0.00000 0.00449 0.00449 4.50085 R14 2.03071 -0.00053 0.00000 -0.00137 -0.00137 2.02934 R15 2.02295 0.00085 0.00000 0.00059 0.00059 2.02354 R16 4.48083 0.00192 0.00000 0.02399 0.02390 4.50473 R17 2.03011 -0.00039 0.00000 -0.00084 -0.00084 2.02927 R18 2.02389 -0.00048 0.00000 -0.00050 -0.00050 2.02339 R19 4.24911 0.00107 0.00000 -0.04247 -0.04254 4.20657 A1 2.12631 -0.00153 0.00000 -0.01502 -0.01516 2.11115 A2 2.08640 0.00258 0.00000 0.00831 0.00827 2.09466 A3 2.00596 -0.00055 0.00000 -0.00273 -0.00288 2.00308 A4 2.12751 -0.00201 0.00000 -0.00435 -0.00451 2.12299 A5 2.06770 0.00301 0.00000 0.00668 0.00673 2.07443 A6 2.06740 -0.00114 0.00000 -0.00446 -0.00441 2.06299 A7 2.13047 -0.00075 0.00000 -0.00967 -0.00972 2.12075 A8 2.05015 0.00147 0.00000 0.01344 0.01341 2.06356 A9 2.07504 -0.00074 0.00000 0.00011 0.00007 2.07510 A10 1.77462 0.00241 0.00000 -0.00042 -0.00043 1.77419 A11 2.10004 -0.00297 0.00000 -0.00581 -0.00603 2.09401 A12 2.10108 0.00243 0.00000 0.00782 0.00779 2.10887 A13 1.62131 0.00086 0.00000 -0.00585 -0.00585 1.61545 A14 1.82599 -0.00080 0.00000 -0.02363 -0.02372 1.80227 A15 1.99502 0.00080 0.00000 0.00661 0.00663 2.00165 A16 1.55689 -0.00072 0.00000 -0.02523 -0.02529 1.53159 A17 1.92537 -0.00145 0.00000 0.00921 0.00918 1.93455 A18 1.90700 0.00212 0.00000 0.00020 0.00017 1.90717 A19 1.58571 0.00017 0.00000 -0.00231 -0.00230 1.58341 A20 1.71118 0.00108 0.00000 0.00157 0.00155 1.71274 A21 2.09347 -0.00223 0.00000 -0.00243 -0.00244 2.09103 A22 2.09896 0.00100 0.00000 -0.00436 -0.00436 2.09460 A23 1.31697 -0.00015 0.00000 -0.00543 -0.00541 1.31156 A24 2.06453 -0.00166 0.00000 -0.00365 -0.00368 2.06085 A25 1.99680 0.00119 0.00000 0.01058 0.01057 2.00738 A26 1.73851 0.00028 0.00000 -0.00788 -0.00785 1.73066 A27 2.08773 0.00076 0.00000 0.00216 0.00212 2.08985 A28 2.10571 -0.00098 0.00000 -0.00838 -0.00850 2.09721 A29 1.31431 -0.00129 0.00000 -0.01401 -0.01388 1.30043 A30 2.01336 0.00076 0.00000 0.02670 0.02664 2.04000 A31 2.00629 0.00044 0.00000 0.00458 0.00475 2.01104 A32 1.22669 -0.00018 0.00000 -0.03176 -0.03173 1.19496 A33 1.78017 -0.00256 0.00000 -0.00445 -0.00440 1.77577 A34 1.45001 0.00092 0.00000 0.03267 0.03283 1.48285 A35 1.81015 0.00001 0.00000 -0.00458 -0.00457 1.80558 A36 1.49192 -0.00180 0.00000 0.00701 0.00699 1.49891 A37 1.61088 -0.00217 0.00000 -0.00458 -0.00460 1.60628 A38 1.90080 -0.00008 0.00000 0.00183 0.00170 1.90250 A39 1.61353 -0.00184 0.00000 -0.02206 -0.02212 1.59141 A40 1.56706 0.00144 0.00000 0.02475 0.02500 1.59205 D1 0.53501 -0.00012 0.00000 0.03848 0.03853 0.57354 D2 -2.82657 -0.00097 0.00000 0.02677 0.02675 -2.79983 D3 -3.00393 0.00126 0.00000 0.01016 0.01025 -2.99368 D4 -0.08233 0.00040 0.00000 -0.00155 -0.00153 -0.08386 D5 -1.74273 0.00243 0.00000 -0.01488 -0.01453 -1.75726 D6 1.77923 0.00044 0.00000 0.00971 0.00980 1.78903 D7 0.02978 -0.00066 0.00000 -0.02509 -0.02511 0.00467 D8 2.91848 -0.00086 0.00000 -0.00741 -0.00738 2.91110 D9 -2.89186 -0.00031 0.00000 -0.01473 -0.01476 -2.90662 D10 -0.00316 -0.00051 0.00000 0.00295 0.00298 -0.00018 D11 1.01241 -0.00022 0.00000 0.01689 0.01685 1.02926 D12 3.01611 -0.00093 0.00000 -0.01611 -0.01610 3.00001 D13 -0.58631 -0.00008 0.00000 0.00711 0.00707 -0.57924 D14 1.43188 -0.00042 0.00000 0.01692 0.01685 1.44873 D15 -1.87282 -0.00033 0.00000 -0.00286 -0.00285 -1.87567 D16 0.13088 -0.00103 0.00000 -0.03585 -0.03580 0.09509 D17 2.81165 -0.00018 0.00000 -0.01264 -0.01263 2.79902 D18 -1.45335 -0.00052 0.00000 -0.00283 -0.00284 -1.45620 D19 -0.90117 -0.00383 0.00000 -0.00508 -0.00505 -0.90622 D20 -3.03538 -0.00199 0.00000 -0.00151 -0.00147 -3.03685 D21 -3.09898 -0.00127 0.00000 0.01215 0.01208 -3.08690 D22 1.05000 0.00058 0.00000 0.01572 0.01565 1.06565 D23 -0.40108 -0.00152 0.00000 -0.01415 -0.01401 -0.41509 D24 -1.77080 -0.00022 0.00000 0.00617 0.00617 -1.76463 D25 1.81973 -0.00091 0.00000 0.00915 0.00910 1.82883 D26 0.03316 -0.00136 0.00000 -0.01265 -0.01253 0.02063 D27 -1.33656 -0.00006 0.00000 0.00766 0.00766 -1.32891 D28 2.25397 -0.00075 0.00000 0.01064 0.01058 2.26455 D29 1.39108 -0.00097 0.00000 -0.01810 -0.01796 1.37313 D30 0.02136 0.00032 0.00000 0.00222 0.00223 0.02359 D31 -2.67129 -0.00036 0.00000 0.00520 0.00515 -2.66614 D32 -2.22770 -0.00076 0.00000 -0.00625 -0.00610 -2.23380 D33 2.68576 0.00054 0.00000 0.01407 0.01409 2.69985 D34 -0.00689 -0.00015 0.00000 0.01705 0.01701 0.01012 D35 1.97744 -0.00025 0.00000 0.02141 0.02132 1.99876 D36 -2.24135 0.00041 0.00000 0.02456 0.02464 -2.21672 D37 -0.30407 0.00030 0.00000 0.02131 0.02139 -0.28269 D38 -1.02270 0.00068 0.00000 0.00527 0.00535 -1.01736 D39 1.89890 -0.00018 0.00000 -0.00643 -0.00644 1.89247 D40 0.83728 -0.00149 0.00000 0.01443 0.01447 0.85176 D41 2.97558 -0.00148 0.00000 0.00772 0.00777 2.98336 D42 -1.30106 -0.00100 0.00000 0.01308 0.01296 -1.28810 D43 -1.27723 -0.00012 0.00000 0.02402 0.02400 -1.25323 D44 0.86107 -0.00011 0.00000 0.01730 0.01730 0.87837 D45 2.86761 0.00037 0.00000 0.02267 0.02249 2.89010 D46 3.01545 0.00025 0.00000 0.01976 0.01979 3.03524 D47 -1.12944 0.00026 0.00000 0.01304 0.01309 -1.11635 D48 0.87711 0.00074 0.00000 0.01841 0.01827 0.89538 D49 1.24993 -0.00311 0.00000 -0.01183 -0.01180 1.23813 D50 -0.94788 -0.00055 0.00000 0.00540 0.00533 -0.94255 D51 1.19523 -0.00163 0.00000 0.00425 0.00426 1.19949 D52 -0.93897 0.00022 0.00000 0.00782 0.00784 -0.93114 D53 -2.93685 -0.00090 0.00000 -0.00250 -0.00249 -2.93934 D54 0.04924 -0.00220 0.00000 -0.01918 -0.01933 0.02991 D55 1.84140 -0.00165 0.00000 -0.02313 -0.02328 1.81812 D56 -1.77738 -0.00143 0.00000 -0.01128 -0.01142 -1.78880 Item Value Threshold Converged? Maximum Force 0.023510 0.000450 NO RMS Force 0.003006 0.000300 NO Maximum Displacement 0.055007 0.001800 NO RMS Displacement 0.013837 0.001200 NO Predicted change in Energy=-1.080178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091379 0.018449 0.106011 2 6 0 -0.026043 -0.187288 1.453373 3 6 0 1.091690 -0.220091 2.289383 4 6 0 2.357721 -0.042218 1.798904 5 6 0 2.204560 1.959814 0.885654 6 6 0 1.122313 1.990142 0.036889 7 1 0 -0.997255 -0.111621 1.906820 8 1 0 0.934130 -0.168150 3.350910 9 1 0 0.943644 -0.339931 -0.433586 10 1 0 -0.787037 0.174636 -0.492302 11 1 0 3.186326 0.058201 2.475394 12 1 0 2.619582 -0.384540 0.818806 13 1 0 3.195948 1.867112 0.483446 14 1 0 2.147215 2.434379 1.843850 15 1 0 1.273363 1.899016 -1.022364 16 1 0 0.224364 2.495549 0.327945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368028 0.000000 3 C 2.413429 1.396179 0.000000 4 C 2.829466 2.413041 1.369322 0.000000 5 C 2.973597 3.147688 2.821510 2.205814 0.000000 6 C 2.226022 2.840132 3.155915 2.959970 1.375711 7 H 2.108307 1.074520 2.126455 3.357429 3.947815 8 H 3.357741 2.126722 1.074413 2.109786 3.495671 9 H 1.070494 2.127018 2.729623 2.659372 2.935836 10 H 1.074238 2.120319 3.379822 3.896942 3.746369 11 H 3.897981 3.379956 2.121213 1.074388 2.665947 12 H 2.657497 2.727803 2.126992 1.070676 2.381745 13 H 3.632955 3.942403 3.470696 2.465481 1.073878 14 H 3.617080 3.427632 2.891167 2.485934 1.070813 15 H 2.491354 3.488608 3.935897 3.592182 2.123995 16 H 2.490574 2.920086 3.460375 3.627009 2.125848 6 7 8 9 10 6 C 0.000000 7 H 3.522303 0.000000 8 H 3.959341 2.412228 0.000000 9 H 2.383801 3.049052 3.788405 0.000000 10 H 2.687326 2.425268 4.224950 1.806512 0.000000 11 H 3.733478 4.225454 2.426962 3.694631 4.960685 12 H 2.914159 3.786789 3.049447 2.092664 3.692795 13 H 2.124738 4.850189 4.180965 3.284031 4.436297 14 H 2.124354 4.046452 3.242833 3.785775 4.378799 15 H 1.073841 4.216454 4.849101 2.338430 2.738557 16 H 1.070729 3.283677 4.091134 3.022786 2.661272 11 12 13 14 15 11 H 0.000000 12 H 1.805964 0.000000 13 H 2.690746 2.348319 0.000000 14 H 2.669237 3.036470 1.808959 0.000000 15 H 4.391166 3.227513 2.442297 3.043914 0.000000 16 H 4.396069 3.777952 3.041287 2.449299 1.810962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458547 1.413417 0.486125 2 6 0 1.308270 0.676621 -0.292722 3 6 0 1.283559 -0.719320 -0.285513 4 6 0 0.402811 -1.415473 0.498514 5 6 0 -1.537109 -0.668327 -0.239117 6 6 0 -1.530774 0.707242 -0.220339 7 1 0 1.854705 1.170775 -1.074908 8 1 0 1.811652 -1.241035 -1.062234 9 1 0 0.140022 1.056326 1.443719 10 1 0 0.403885 2.479085 0.362231 11 1 0 0.313910 -2.480703 0.390399 12 1 0 0.098852 -1.035915 1.452397 13 1 0 -2.053910 -1.210311 0.530548 14 1 0 -1.429115 -1.191813 -1.166985 15 1 0 -2.024510 1.231380 0.576303 16 1 0 -1.427316 1.257252 -1.133163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414946 3.6113961 2.3457467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.3741132934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603193027 A.U. after 14 cycles Convg = 0.3810D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072784 -0.000668853 -0.000132413 2 6 -0.000170517 0.000173053 -0.000074472 3 6 0.000627121 0.000260982 -0.000277854 4 6 -0.000488258 -0.001574564 0.000792145 5 6 -0.001173647 0.001918272 -0.001784551 6 6 0.001801068 0.001038413 0.001193138 7 1 0.000046258 0.000104852 0.000094333 8 1 -0.000055407 0.000018442 0.000025839 9 1 0.000018792 -0.000154945 0.000001524 10 1 0.000068776 -0.000138100 -0.000065514 11 1 -0.000053737 -0.000020507 -0.000044034 12 1 0.000038335 0.000043081 -0.000051016 13 1 -0.000152482 -0.000511537 -0.000084918 14 1 -0.000239706 -0.000041850 0.000045558 15 1 -0.000128705 -0.000080825 0.000101396 16 1 -0.000065105 -0.000365917 0.000260837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918272 RMS 0.000630621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001893511 RMS 0.000227902 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04013 0.00168 0.01179 0.01610 0.01883 Eigenvalues --- 0.02222 0.02365 0.02496 0.04177 0.04594 Eigenvalues --- 0.04743 0.05382 0.05461 0.05883 0.06510 Eigenvalues --- 0.06690 0.07212 0.07673 0.07899 0.08292 Eigenvalues --- 0.09131 0.09879 0.10039 0.14016 0.15391 Eigenvalues --- 0.15835 0.16550 0.19294 0.30937 0.32950 Eigenvalues --- 0.34538 0.36019 0.36022 0.36249 0.36259 Eigenvalues --- 0.37196 0.37228 0.37237 0.37476 0.39482 Eigenvalues --- 0.45622 0.490061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 A32 1 0.55843 0.34577 -0.23066 -0.21969 0.20598 R11 D17 A34 D31 R16 1 0.19422 0.17952 -0.17778 -0.16608 0.16126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03300 -0.06961 0.00120 -0.04013 2 R2 -0.01515 -0.00995 -0.00027 0.00168 3 R3 -0.00879 0.00118 0.00008 0.01179 4 R4 -0.05291 0.10648 0.00044 0.01610 5 R5 -0.01138 0.00115 0.00012 0.01883 6 R6 0.03966 -0.09801 0.00008 0.02222 7 R7 -0.01146 -0.00068 0.00003 0.02365 8 R8 0.00752 0.34577 -0.00001 0.02496 9 R9 -0.00869 -0.00039 -0.00001 0.04177 10 R10 -0.00975 -0.00568 -0.00019 0.04594 11 R11 0.26271 0.19422 -0.00027 0.04743 12 R12 0.02189 -0.10050 0.00009 0.05382 13 R13 0.29499 0.10536 -0.00012 0.05461 14 R14 0.00255 0.00333 -0.00006 0.05883 15 R15 0.00205 -0.00129 -0.00001 0.06510 16 R16 0.21205 0.16126 0.00017 0.06690 17 R17 0.00252 -0.00112 -0.00007 0.07212 18 R18 0.00048 -0.00180 0.00001 0.07673 19 R19 -0.06366 0.55843 0.00024 0.07899 20 A1 -0.05825 0.03420 -0.00009 0.08292 21 A2 -0.00949 0.03417 -0.00007 0.09131 22 A3 -0.00160 0.02435 0.00024 0.09879 23 A4 -0.04362 0.03262 -0.00010 0.10039 24 A5 0.00551 -0.01010 -0.00012 0.14016 25 A6 0.02262 -0.02404 -0.00003 0.15391 26 A7 -0.03814 0.02321 0.00001 0.15835 27 A8 0.01924 -0.02135 -0.00003 0.16550 28 A9 0.00243 -0.00942 -0.00003 0.19294 29 A10 0.08542 0.00326 0.00005 0.30937 30 A11 -0.01481 0.02029 -0.00017 0.32950 31 A12 -0.04799 0.01829 -0.00030 0.34538 32 A13 0.08404 0.02463 0.00002 0.36019 33 A14 -0.07216 -0.03476 -0.00005 0.36022 34 A15 -0.00854 0.01786 0.00000 0.36249 35 A16 -0.04927 -0.03010 -0.00005 0.36259 36 A17 0.13011 -0.12898 0.00002 0.37196 37 A18 -0.04270 0.03056 0.00003 0.37228 38 A19 0.07274 -0.04143 -0.00001 0.37237 39 A20 -0.05022 0.04331 0.00016 0.37476 40 A21 -0.00773 0.02249 -0.00129 0.39482 41 A22 -0.01348 0.03202 -0.00066 0.45622 42 A23 0.11205 -0.03096 0.00129 0.49006 43 A24 0.11522 -0.08509 0.000001000.00000 44 A25 -0.05600 -0.02472 0.000001000.00000 45 A26 0.00715 -0.02174 0.000001000.00000 46 A27 -0.02802 0.03893 0.000001000.00000 47 A28 0.01424 0.01807 0.000001000.00000 48 A29 0.06798 -0.00636 0.000001000.00000 49 A30 0.08866 -0.11185 0.000001000.00000 50 A31 -0.06554 0.01133 0.000001000.00000 51 A32 -0.12504 0.20598 0.000001000.00000 52 A33 0.11047 -0.03626 0.000001000.00000 53 A34 0.14590 -0.17778 0.000001000.00000 54 A35 -0.09024 -0.01862 0.000001000.00000 55 A36 0.15623 -0.10783 0.000001000.00000 56 A37 0.14210 -0.06536 0.000001000.00000 57 A38 -0.00868 -0.04408 0.000001000.00000 58 A39 0.06697 -0.02682 0.000001000.00000 59 A40 0.11953 -0.08698 0.000001000.00000 60 D1 0.25236 -0.21969 0.000001000.00000 61 D2 0.17791 -0.23066 0.000001000.00000 62 D3 0.06313 0.03874 0.000001000.00000 63 D4 -0.01131 0.02777 0.000001000.00000 64 D5 -0.21413 0.14707 0.000001000.00000 65 D6 -0.03331 -0.10076 0.000001000.00000 66 D7 0.00685 0.00362 0.000001000.00000 67 D8 -0.07276 -0.03465 0.000001000.00000 68 D9 0.08294 0.01280 0.000001000.00000 69 D10 0.00333 -0.02548 0.000001000.00000 70 D11 -0.02436 0.01766 0.000001000.00000 71 D12 -0.06023 -0.01382 0.000001000.00000 72 D13 -0.25048 0.13948 0.000001000.00000 73 D14 -0.05125 0.00608 0.000001000.00000 74 D15 0.05361 0.05770 0.000001000.00000 75 D16 0.01774 0.02622 0.000001000.00000 76 D17 -0.17251 0.17952 0.000001000.00000 77 D18 0.02672 0.04613 0.000001000.00000 78 D19 -0.04808 0.02197 0.000001000.00000 79 D20 -0.06029 0.00784 0.000001000.00000 80 D21 -0.03849 0.01255 0.000001000.00000 81 D22 -0.05070 -0.00158 0.000001000.00000 82 D23 0.07134 0.01086 0.000001000.00000 83 D24 -0.00989 0.02870 0.000001000.00000 84 D25 0.20559 -0.14547 0.000001000.00000 85 D26 0.02905 0.00146 0.000001000.00000 86 D27 -0.05217 0.01930 0.000001000.00000 87 D28 0.16331 -0.15487 0.000001000.00000 88 D29 0.13018 -0.00975 0.000001000.00000 89 D30 0.04896 0.00809 0.000001000.00000 90 D31 0.26444 -0.16608 0.000001000.00000 91 D32 -0.07182 0.05614 0.000001000.00000 92 D33 -0.15305 0.07398 0.000001000.00000 93 D34 0.06243 -0.10018 0.000001000.00000 94 D35 -0.02030 -0.03684 0.000001000.00000 95 D36 -0.04877 0.00832 0.000001000.00000 96 D37 -0.10206 0.02991 0.000001000.00000 97 D38 0.02528 0.00566 0.000001000.00000 98 D39 -0.04916 -0.00530 0.000001000.00000 99 D40 -0.04518 -0.01506 0.000001000.00000 100 D41 -0.04956 0.00530 0.000001000.00000 101 D42 -0.10900 0.01289 0.000001000.00000 102 D43 -0.01556 -0.01559 0.000001000.00000 103 D44 -0.01994 0.00477 0.000001000.00000 104 D45 -0.07938 0.01236 0.000001000.00000 105 D46 -0.04538 -0.00085 0.000001000.00000 106 D47 -0.04976 0.01951 0.000001000.00000 107 D48 -0.10920 0.02710 0.000001000.00000 108 D49 -0.01184 0.03645 0.000001000.00000 109 D50 -0.00226 0.02703 0.000001000.00000 110 D51 -0.06303 0.01954 0.000001000.00000 111 D52 -0.07525 0.00541 0.000001000.00000 112 D53 -0.02680 0.03402 0.000001000.00000 113 D54 0.05444 -0.01527 0.000001000.00000 114 D55 0.11328 -0.03587 0.000001000.00000 115 D56 -0.08872 0.03002 0.000001000.00000 RFO step: Lambda0=3.575314420D-05 Lambda=-6.96287067D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01312517 RMS(Int)= 0.00012953 Iteration 2 RMS(Cart)= 0.00012941 RMS(Int)= 0.00006749 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58520 -0.00011 0.00000 0.00344 0.00345 2.58865 R2 2.02294 -0.00007 0.00000 0.00069 0.00084 2.02379 R3 2.03002 -0.00004 0.00000 0.00000 0.00000 2.03001 R4 2.63840 -0.00014 0.00000 -0.00454 -0.00452 2.63388 R5 2.03055 0.00001 0.00000 -0.00012 -0.00012 2.03043 R6 2.58764 -0.00070 0.00000 0.00169 0.00171 2.58936 R7 2.03035 0.00003 0.00000 0.00012 0.00012 2.03047 R8 4.16839 0.00071 0.00000 0.01005 0.00999 4.17837 R9 2.03030 -0.00007 0.00000 -0.00025 -0.00025 2.03005 R10 2.02328 0.00000 0.00000 0.00002 0.00005 2.02333 R11 4.69773 0.00032 0.00000 -0.00191 -0.00187 4.69587 R12 2.59972 -0.00189 0.00000 -0.00087 -0.00089 2.59883 R13 4.50085 0.00034 0.00000 0.00693 0.00691 4.50775 R14 2.02934 -0.00006 0.00000 -0.00037 -0.00037 2.02897 R15 2.02354 -0.00005 0.00000 -0.00031 -0.00028 2.02327 R16 4.50473 0.00035 0.00000 0.00343 0.00338 4.50811 R17 2.02927 -0.00011 0.00000 -0.00023 -0.00023 2.02904 R18 2.02339 -0.00005 0.00000 0.00012 0.00012 2.02350 R19 4.20657 0.00041 0.00000 -0.03975 -0.03978 4.16679 A1 2.11115 0.00009 0.00000 -0.00264 -0.00266 2.10849 A2 2.09466 -0.00002 0.00000 -0.00178 -0.00181 2.09286 A3 2.00308 -0.00004 0.00000 -0.00279 -0.00290 2.00018 A4 2.12299 -0.00012 0.00000 -0.00389 -0.00389 2.11910 A5 2.07443 0.00014 0.00000 0.00152 0.00151 2.07594 A6 2.06299 -0.00002 0.00000 0.00185 0.00184 2.06483 A7 2.12075 -0.00005 0.00000 -0.00087 -0.00085 2.11989 A8 2.06356 -0.00002 0.00000 0.00111 0.00107 2.06464 A9 2.07510 0.00007 0.00000 0.00071 0.00071 2.07581 A10 1.77419 -0.00006 0.00000 -0.00227 -0.00231 1.77188 A11 2.09401 -0.00003 0.00000 -0.00020 -0.00020 2.09381 A12 2.10887 0.00010 0.00000 0.00037 0.00038 2.10925 A13 1.61545 -0.00008 0.00000 0.00540 0.00541 1.62087 A14 1.80227 0.00003 0.00000 0.00393 0.00395 1.80621 A15 2.00165 0.00001 0.00000 -0.00035 -0.00037 2.00128 A16 1.53159 0.00007 0.00000 -0.00274 -0.00268 1.52891 A17 1.93455 -0.00019 0.00000 -0.00264 -0.00272 1.93184 A18 1.90717 0.00007 0.00000 -0.00354 -0.00369 1.90348 A19 1.58341 -0.00008 0.00000 0.00513 0.00515 1.58856 A20 1.71274 0.00007 0.00000 0.00656 0.00645 1.71918 A21 2.09103 -0.00008 0.00000 -0.00090 -0.00089 2.09014 A22 2.09460 0.00003 0.00000 -0.00087 -0.00085 2.09375 A23 1.31156 -0.00009 0.00000 -0.00343 -0.00333 1.30822 A24 2.06085 -0.00020 0.00000 -0.00874 -0.00875 2.05209 A25 2.00738 0.00013 0.00000 0.00415 0.00414 2.01151 A26 1.73066 0.00008 0.00000 -0.00926 -0.00934 1.72132 A27 2.08985 0.00000 0.00000 -0.00053 -0.00051 2.08933 A28 2.09721 0.00002 0.00000 -0.00356 -0.00357 2.09363 A29 1.30043 -0.00009 0.00000 0.00771 0.00784 1.30827 A30 2.04000 -0.00012 0.00000 0.01491 0.01485 2.05485 A31 2.01104 0.00004 0.00000 -0.00109 -0.00115 2.00989 A32 1.19496 0.00005 0.00000 -0.02128 -0.02125 1.17371 A33 1.77577 -0.00012 0.00000 -0.00144 -0.00156 1.77421 A34 1.48285 0.00000 0.00000 0.02058 0.02061 1.50346 A35 1.80558 0.00005 0.00000 -0.00063 -0.00057 1.80501 A36 1.49891 -0.00016 0.00000 -0.00111 -0.00109 1.49782 A37 1.60628 -0.00017 0.00000 -0.00604 -0.00598 1.60030 A38 1.90250 0.00009 0.00000 0.00381 0.00363 1.90613 A39 1.59141 -0.00013 0.00000 -0.00266 -0.00270 1.58871 A40 1.59205 -0.00007 0.00000 0.01071 0.01090 1.60296 D1 0.57354 -0.00011 0.00000 0.01267 0.01271 0.58625 D2 -2.79983 -0.00012 0.00000 0.01032 0.01028 -2.78954 D3 -2.99368 -0.00003 0.00000 -0.00764 -0.00753 -3.00121 D4 -0.08386 -0.00004 0.00000 -0.00998 -0.00996 -0.09382 D5 -1.75726 0.00014 0.00000 -0.01048 -0.01033 -1.76759 D6 1.78903 0.00006 0.00000 0.00860 0.00865 1.79768 D7 0.00467 -0.00001 0.00000 -0.00517 -0.00523 -0.00057 D8 2.91110 0.00001 0.00000 -0.00046 -0.00056 2.91054 D9 -2.90662 -0.00002 0.00000 -0.00280 -0.00279 -2.90941 D10 -0.00018 0.00000 0.00000 0.00191 0.00189 0.00170 D11 1.02926 0.00000 0.00000 -0.00322 -0.00328 1.02598 D12 3.00001 -0.00003 0.00000 -0.00005 -0.00010 2.99991 D13 -0.57924 0.00020 0.00000 -0.00062 -0.00067 -0.57991 D14 1.44873 -0.00006 0.00000 0.00001 -0.00011 1.44862 D15 -1.87567 -0.00002 0.00000 -0.00801 -0.00802 -1.88370 D16 0.09509 -0.00004 0.00000 -0.00483 -0.00485 0.09024 D17 2.79902 0.00019 0.00000 -0.00541 -0.00542 2.79360 D18 -1.45620 -0.00007 0.00000 -0.00477 -0.00486 -1.46106 D19 -0.90622 -0.00009 0.00000 0.02351 0.02348 -0.88275 D20 -3.03685 0.00001 0.00000 0.02315 0.02315 -3.01370 D21 -3.08690 -0.00004 0.00000 0.02308 0.02305 -3.06385 D22 1.06565 0.00006 0.00000 0.02272 0.02273 1.08838 D23 -0.41509 -0.00005 0.00000 -0.02495 -0.02477 -0.43986 D24 -1.76463 0.00001 0.00000 -0.02873 -0.02865 -1.79328 D25 1.82883 -0.00013 0.00000 -0.01548 -0.01546 1.81336 D26 0.02063 -0.00009 0.00000 -0.02098 -0.02093 -0.00030 D27 -1.32891 -0.00003 0.00000 -0.02476 -0.02481 -1.35371 D28 2.26455 -0.00016 0.00000 -0.01152 -0.01162 2.25293 D29 1.37313 -0.00015 0.00000 -0.02132 -0.02122 1.35191 D30 0.02359 -0.00009 0.00000 -0.02510 -0.02510 -0.00150 D31 -2.66614 -0.00022 0.00000 -0.01185 -0.01191 -2.67805 D32 -2.23380 0.00010 0.00000 -0.01447 -0.01430 -2.24810 D33 2.69985 0.00015 0.00000 -0.01825 -0.01818 2.68167 D34 0.01012 0.00002 0.00000 -0.00500 -0.00499 0.00513 D35 1.99876 0.00007 0.00000 0.02812 0.02804 2.02680 D36 -2.21672 0.00005 0.00000 0.02994 0.02985 -2.18687 D37 -0.28269 0.00006 0.00000 0.03053 0.03065 -0.25204 D38 -1.01736 -0.00007 0.00000 -0.01030 -0.01021 -1.02757 D39 1.89247 -0.00007 0.00000 -0.01265 -0.01264 1.87983 D40 0.85176 0.00014 0.00000 0.03166 0.03176 0.88352 D41 2.98336 0.00011 0.00000 0.03089 0.03094 3.01430 D42 -1.28810 0.00013 0.00000 0.03006 0.03006 -1.25804 D43 -1.25323 0.00005 0.00000 0.03049 0.03052 -1.22271 D44 0.87837 0.00001 0.00000 0.02972 0.02970 0.90807 D45 2.89010 0.00004 0.00000 0.02889 0.02881 2.91891 D46 3.03524 0.00009 0.00000 0.02879 0.02883 3.06407 D47 -1.11635 0.00005 0.00000 0.02802 0.02801 -1.08834 D48 0.89538 0.00008 0.00000 0.02719 0.02713 0.92251 D49 1.23813 -0.00011 0.00000 0.01896 0.01898 1.25711 D50 -0.94255 -0.00006 0.00000 0.01853 0.01856 -0.92399 D51 1.19949 -0.00002 0.00000 0.02358 0.02357 1.22306 D52 -0.93114 0.00008 0.00000 0.02323 0.02324 -0.90789 D53 -2.93934 -0.00004 0.00000 0.01903 0.01907 -2.92027 D54 0.02991 -0.00010 0.00000 -0.02977 -0.02986 0.00005 D55 1.81812 -0.00020 0.00000 -0.02615 -0.02630 1.79182 D56 -1.78880 0.00004 0.00000 -0.01929 -0.01938 -1.80819 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.058422 0.001800 NO RMS Displacement 0.013138 0.001200 NO Predicted change in Energy=-1.767715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106396 0.024219 0.101638 2 6 0 -0.024209 -0.182616 1.449472 3 6 0 1.086814 -0.215833 2.290403 4 6 0 2.356557 -0.043752 1.804948 5 6 0 2.206903 1.957289 0.876292 6 6 0 1.109965 1.986819 0.047347 7 1 0 -0.998618 -0.104691 1.895472 8 1 0 0.924356 -0.163789 3.351253 9 1 0 0.959352 -0.345684 -0.429920 10 1 0 -0.767726 0.174341 -0.504464 11 1 0 3.182010 0.056742 2.485063 12 1 0 2.622532 -0.391121 0.827711 13 1 0 3.189823 1.856862 0.456082 14 1 0 2.166210 2.433720 1.834250 15 1 0 1.243770 1.910613 -1.015276 16 1 0 0.217766 2.490342 0.358860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369852 0.000000 3 C 2.410298 1.393787 0.000000 4 C 2.822960 2.411160 1.370228 0.000000 5 C 2.957867 3.144136 2.824317 2.211100 0.000000 6 C 2.204971 2.821127 3.143806 2.960806 1.375243 7 H 2.110810 1.074459 2.125406 3.356949 3.945359 8 H 3.356249 2.125301 1.074479 2.111082 3.502761 9 H 1.070941 2.127462 2.726402 2.652918 2.926817 10 H 1.074237 2.120872 3.376808 3.891283 3.732801 11 H 3.891166 3.377808 2.121800 1.074258 2.674146 12 H 2.651533 2.726774 2.128056 1.070701 2.385401 13 H 3.604404 3.933992 3.476125 2.475097 1.073682 14 H 3.612544 3.433833 2.897120 2.484947 1.070666 15 H 2.469736 3.473379 3.933691 3.607145 2.123166 16 H 2.482002 2.897015 3.436493 3.617627 2.123334 6 7 8 9 10 6 C 0.000000 7 H 3.498015 0.000000 8 H 3.946564 2.412596 0.000000 9 H 2.385590 3.049455 3.785708 0.000000 10 H 2.667451 2.427110 4.224219 1.805209 0.000000 11 H 3.736446 4.225083 2.428152 3.687721 4.954948 12 H 2.924282 3.786143 3.050205 2.085633 3.686228 13 H 2.123620 4.843818 4.194924 3.257485 4.406327 14 H 2.123298 4.057514 3.254314 3.782599 4.379767 15 H 1.073721 4.190729 4.844765 2.348278 2.705861 16 H 1.070792 3.251917 4.061785 3.035650 2.660900 11 12 13 14 15 11 H 0.000000 12 H 1.805662 0.000000 13 H 2.712426 2.348053 0.000000 14 H 2.665602 3.033328 1.811048 0.000000 15 H 4.409761 3.255083 2.440268 3.040450 0.000000 16 H 4.385190 3.782268 3.040374 2.444670 1.810254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419180 1.412273 0.494358 2 6 0 1.289423 0.703137 -0.290690 3 6 0 1.297034 -0.690629 -0.290954 4 6 0 0.435222 -1.410642 0.494149 5 6 0 -1.526652 -0.693927 -0.231336 6 6 0 -1.530964 0.681309 -0.229883 7 1 0 1.822275 1.215694 -1.070314 8 1 0 1.836845 -1.196858 -1.069954 9 1 0 0.119997 1.042435 1.453849 10 1 0 0.343240 2.477946 0.382284 11 1 0 0.369906 -2.476931 0.381053 12 1 0 0.127435 -1.043183 1.451563 13 1 0 -2.032587 -1.229220 0.549871 14 1 0 -1.416264 -1.227343 -1.153078 15 1 0 -2.041666 1.211031 0.552073 16 1 0 -1.428635 1.217295 -1.151210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4492219 3.6269448 2.3571111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.6309929312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603205535 A.U. after 11 cycles Convg = 0.7883D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115219 -0.000007287 -0.000623610 2 6 -0.000148026 -0.000112451 0.000374200 3 6 0.000258839 -0.000265937 0.000220793 4 6 -0.000050499 0.000441415 -0.000013140 5 6 0.000584013 -0.000508402 0.000708666 6 6 -0.000738325 -0.000065132 -0.000644686 7 1 0.000003440 0.000034883 -0.000003917 8 1 0.000047304 0.000079663 -0.000007720 9 1 0.000004231 0.000130208 0.000061036 10 1 -0.000043325 0.000064170 -0.000075218 11 1 0.000016015 -0.000026969 0.000012539 12 1 0.000009182 -0.000118354 0.000010271 13 1 0.000075691 0.000069436 0.000082170 14 1 0.000162277 0.000172640 0.000005371 15 1 -0.000025282 0.000113797 -0.000082131 16 1 -0.000040316 -0.000001678 -0.000024624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738325 RMS 0.000257439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001083963 RMS 0.000130013 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03890 0.00143 0.01478 0.01731 0.01932 Eigenvalues --- 0.02217 0.02334 0.02402 0.04194 0.04564 Eigenvalues --- 0.04708 0.05336 0.05501 0.05876 0.06520 Eigenvalues --- 0.06689 0.07118 0.07634 0.07817 0.08278 Eigenvalues --- 0.09143 0.09841 0.10060 0.13992 0.15406 Eigenvalues --- 0.15837 0.16531 0.19276 0.30947 0.32941 Eigenvalues --- 0.34492 0.36019 0.36023 0.36249 0.36259 Eigenvalues --- 0.37196 0.37228 0.37237 0.37481 0.39482 Eigenvalues --- 0.45910 0.490431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 A32 1 0.56526 0.33843 -0.22638 -0.21724 0.20661 R11 D17 A34 R16 D31 1 0.18795 0.17995 -0.17950 0.16640 -0.16464 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03482 -0.07481 -0.00016 -0.03890 2 R2 -0.01378 -0.01032 -0.00001 0.00143 3 R3 -0.00886 0.00010 -0.00010 0.01478 4 R4 -0.05495 0.10332 0.00003 0.01731 5 R5 -0.01152 0.00121 0.00000 0.01932 6 R6 0.03981 -0.09659 0.00004 0.02217 7 R7 -0.01151 -0.00067 0.00007 0.02334 8 R8 0.01195 0.33843 0.00005 0.02402 9 R9 -0.00884 -0.00020 0.00004 0.04194 10 R10 -0.01017 -0.00610 0.00011 0.04564 11 R11 0.26520 0.18795 0.00009 0.04708 12 R12 0.02149 -0.10240 -0.00007 0.05336 13 R13 0.30010 0.10255 0.00004 0.05501 14 R14 0.00244 0.00301 0.00002 0.05876 15 R15 0.00158 -0.00184 0.00006 0.06520 16 R16 0.21497 0.16640 -0.00009 0.06689 17 R17 0.00247 -0.00134 0.00002 0.07118 18 R18 0.00053 -0.00203 -0.00006 0.07634 19 R19 -0.07718 0.56526 -0.00012 0.07817 20 A1 -0.06219 0.03501 0.00003 0.08278 21 A2 -0.01105 0.03455 0.00004 0.09143 22 A3 -0.00279 0.02709 -0.00011 0.09841 23 A4 -0.04481 0.03130 0.00001 0.10060 24 A5 0.00560 -0.00909 -0.00003 0.13992 25 A6 0.02318 -0.02340 -0.00004 0.15406 26 A7 -0.03931 0.02236 -0.00002 0.15837 27 A8 0.02017 -0.01969 -0.00003 0.16531 28 A9 0.00320 -0.00890 -0.00005 0.19276 29 A10 0.08595 0.00110 -0.00004 0.30947 30 A11 -0.01476 0.01885 0.00006 0.32941 31 A12 -0.04840 0.01986 0.00012 0.34492 32 A13 0.08677 0.01897 -0.00001 0.36019 33 A14 -0.07177 -0.03850 0.00002 0.36023 34 A15 -0.00895 0.01966 -0.00001 0.36249 35 A16 -0.05079 -0.03201 0.00005 0.36259 36 A17 0.13031 -0.12609 0.00000 0.37196 37 A18 -0.04380 0.02911 -0.00002 0.37228 38 A19 0.07446 -0.04461 0.00001 0.37237 39 A20 -0.04862 0.03962 -0.00007 0.37481 40 A21 -0.00746 0.02281 0.00059 0.39482 41 A22 -0.01356 0.03082 0.00111 0.45910 42 A23 0.11151 -0.03247 0.00047 0.49043 43 A24 0.11323 -0.08376 0.000001000.00000 44 A25 -0.05494 -0.02213 0.000001000.00000 45 A26 0.00490 -0.02134 0.000001000.00000 46 A27 -0.02851 0.04021 0.000001000.00000 47 A28 0.01186 0.02004 0.000001000.00000 48 A29 0.07140 -0.01411 0.000001000.00000 49 A30 0.09386 -0.11345 0.000001000.00000 50 A31 -0.06742 0.01384 0.000001000.00000 51 A32 -0.13295 0.20661 0.000001000.00000 52 A33 0.11118 -0.03542 0.000001000.00000 53 A34 0.15501 -0.17950 0.000001000.00000 54 A35 -0.09154 -0.01686 0.000001000.00000 55 A36 0.15680 -0.10572 0.000001000.00000 56 A37 0.14098 -0.06482 0.000001000.00000 57 A38 -0.00742 -0.04468 0.000001000.00000 58 A39 0.06667 -0.03254 0.000001000.00000 59 A40 0.12377 -0.08895 0.000001000.00000 60 D1 0.25791 -0.21724 0.000001000.00000 61 D2 0.18190 -0.22638 0.000001000.00000 62 D3 0.06088 0.03922 0.000001000.00000 63 D4 -0.01512 0.03009 0.000001000.00000 64 D5 -0.21861 0.14624 0.000001000.00000 65 D6 -0.03041 -0.09912 0.000001000.00000 66 D7 0.00449 -0.00002 0.000001000.00000 67 D8 -0.07402 -0.03233 0.000001000.00000 68 D9 0.08223 0.00726 0.000001000.00000 69 D10 0.00373 -0.02505 0.000001000.00000 70 D11 -0.02537 0.02581 0.000001000.00000 71 D12 -0.06030 -0.01254 0.000001000.00000 72 D13 -0.25248 0.14609 0.000001000.00000 73 D14 -0.05101 0.01278 0.000001000.00000 74 D15 0.05150 0.05967 0.000001000.00000 75 D16 0.01657 0.02132 0.000001000.00000 76 D17 -0.17561 0.17995 0.000001000.00000 77 D18 0.02585 0.04664 0.000001000.00000 78 D19 -0.03919 0.01485 0.000001000.00000 79 D20 -0.05189 0.00188 0.000001000.00000 80 D21 -0.03033 0.00949 0.000001000.00000 81 D22 -0.04303 -0.00348 0.000001000.00000 82 D23 0.06376 0.01698 0.000001000.00000 83 D24 -0.02034 0.04380 0.000001000.00000 84 D25 0.20085 -0.13925 0.000001000.00000 85 D26 0.02266 0.00652 0.000001000.00000 86 D27 -0.06144 0.03334 0.000001000.00000 87 D28 0.15975 -0.14971 0.000001000.00000 88 D29 0.12409 -0.00841 0.000001000.00000 89 D30 0.03999 0.01841 0.000001000.00000 90 D31 0.26118 -0.16464 0.000001000.00000 91 D32 -0.07694 0.06343 0.000001000.00000 92 D33 -0.16104 0.09025 0.000001000.00000 93 D34 0.06014 -0.09280 0.000001000.00000 94 D35 -0.01029 -0.03831 0.000001000.00000 95 D36 -0.03904 0.00774 0.000001000.00000 96 D37 -0.09077 0.02683 0.000001000.00000 97 D38 0.02098 0.00918 0.000001000.00000 98 D39 -0.05503 0.00005 0.000001000.00000 99 D40 -0.03243 -0.01943 0.000001000.00000 100 D41 -0.03700 -0.00022 0.000001000.00000 101 D42 -0.09724 0.00909 0.000001000.00000 102 D43 -0.00473 -0.01778 0.000001000.00000 103 D44 -0.00930 0.00142 0.000001000.00000 104 D45 -0.06954 0.01073 0.000001000.00000 105 D46 -0.03461 -0.00354 0.000001000.00000 106 D47 -0.03918 0.01566 0.000001000.00000 107 D48 -0.09942 0.02497 0.000001000.00000 108 D49 -0.00469 0.02805 0.000001000.00000 109 D50 0.00417 0.02269 0.000001000.00000 110 D51 -0.05518 0.01470 0.000001000.00000 111 D52 -0.06788 0.00174 0.000001000.00000 112 D53 -0.02068 0.02790 0.000001000.00000 113 D54 0.04419 -0.00698 0.000001000.00000 114 D55 0.10452 -0.03237 0.000001000.00000 115 D56 -0.09651 0.03947 0.000001000.00000 RFO step: Lambda0=6.802775257D-07 Lambda=-6.57682527D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141130 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58865 0.00062 0.00000 0.00119 0.00119 2.58983 R2 2.02379 -0.00007 0.00000 -0.00019 -0.00019 2.02360 R3 2.03001 0.00009 0.00000 0.00023 0.00023 2.03025 R4 2.63388 0.00041 0.00000 0.00144 0.00144 2.63531 R5 2.03043 0.00000 0.00000 0.00002 0.00002 2.03045 R6 2.58936 0.00002 0.00000 -0.00045 -0.00045 2.58890 R7 2.03047 -0.00001 0.00000 -0.00003 -0.00003 2.03044 R8 4.17837 -0.00011 0.00000 -0.00007 -0.00007 4.17830 R9 2.03005 0.00002 0.00000 0.00005 0.00005 2.03011 R10 2.02333 0.00004 0.00000 0.00008 0.00008 2.02341 R11 4.69587 -0.00004 0.00000 -0.00049 -0.00049 4.69538 R12 2.59883 0.00108 0.00000 0.00182 0.00182 2.60065 R13 4.50775 -0.00001 0.00000 -0.00040 -0.00040 4.50736 R14 2.02897 0.00003 0.00000 0.00013 0.00013 2.02909 R15 2.02327 0.00008 0.00000 0.00018 0.00019 2.02345 R16 4.50811 -0.00005 0.00000 -0.00122 -0.00122 4.50689 R17 2.02904 0.00007 0.00000 0.00017 0.00017 2.02921 R18 2.02350 0.00003 0.00000 0.00007 0.00007 2.02357 R19 4.16679 -0.00002 0.00000 0.00324 0.00324 4.17003 A1 2.10849 -0.00008 0.00000 0.00017 0.00017 2.10865 A2 2.09286 0.00010 0.00000 0.00054 0.00054 2.09340 A3 2.00018 0.00000 0.00000 0.00025 0.00024 2.00042 A4 2.11910 0.00006 0.00000 0.00094 0.00094 2.12004 A5 2.07594 -0.00004 0.00000 -0.00044 -0.00044 2.07551 A6 2.06483 -0.00002 0.00000 -0.00051 -0.00051 2.06432 A7 2.11989 0.00006 0.00000 0.00046 0.00046 2.12035 A8 2.06464 0.00001 0.00000 -0.00032 -0.00032 2.06431 A9 2.07581 -0.00009 0.00000 -0.00043 -0.00043 2.07538 A10 1.77188 0.00004 0.00000 0.00130 0.00130 1.77318 A11 2.09381 -0.00001 0.00000 0.00012 0.00012 2.09393 A12 2.10925 -0.00002 0.00000 -0.00035 -0.00035 2.10891 A13 1.62087 0.00005 0.00000 0.00268 0.00268 1.62354 A14 1.80621 0.00001 0.00000 -0.00027 -0.00027 1.80595 A15 2.00128 0.00000 0.00000 -0.00018 -0.00018 2.00110 A16 1.52891 -0.00002 0.00000 -0.00139 -0.00139 1.52752 A17 1.93184 0.00005 0.00000 -0.00045 -0.00045 1.93139 A18 1.90348 0.00004 0.00000 0.00100 0.00100 1.90448 A19 1.58856 0.00000 0.00000 0.00042 0.00042 1.58898 A20 1.71918 0.00003 0.00000 0.00196 0.00196 1.72114 A21 2.09014 0.00003 0.00000 -0.00002 -0.00002 2.09011 A22 2.09375 0.00001 0.00000 0.00058 0.00058 2.09433 A23 1.30822 0.00001 0.00000 -0.00048 -0.00048 1.30774 A24 2.05209 0.00002 0.00000 -0.00061 -0.00062 2.05148 A25 2.01151 -0.00007 0.00000 -0.00116 -0.00116 2.01035 A26 1.72132 -0.00003 0.00000 -0.00077 -0.00077 1.72055 A27 2.08933 0.00006 0.00000 0.00000 0.00000 2.08933 A28 2.09363 -0.00003 0.00000 0.00035 0.00035 2.09398 A29 1.30827 0.00003 0.00000 0.00036 0.00036 1.30863 A30 2.05485 0.00002 0.00000 0.00048 0.00048 2.05533 A31 2.00989 -0.00003 0.00000 -0.00039 -0.00039 2.00950 A32 1.17371 0.00001 0.00000 0.00215 0.00215 1.17586 A33 1.77421 -0.00006 0.00000 -0.00041 -0.00041 1.77380 A34 1.50346 0.00000 0.00000 -0.00216 -0.00216 1.50130 A35 1.80501 -0.00001 0.00000 0.00022 0.00022 1.80523 A36 1.49782 0.00004 0.00000 -0.00019 -0.00019 1.49763 A37 1.60030 0.00001 0.00000 -0.00029 -0.00029 1.60001 A38 1.90613 -0.00005 0.00000 -0.00048 -0.00048 1.90564 A39 1.58871 0.00001 0.00000 0.00011 0.00011 1.58882 A40 1.60296 0.00004 0.00000 0.00042 0.00043 1.60338 D1 0.58625 -0.00003 0.00000 -0.00209 -0.00209 0.58416 D2 -2.78954 -0.00005 0.00000 -0.00222 -0.00222 -2.79176 D3 -3.00121 0.00004 0.00000 0.00046 0.00046 -3.00075 D4 -0.09382 0.00001 0.00000 0.00033 0.00033 -0.09349 D5 -1.76759 0.00007 0.00000 0.00176 0.00176 -1.76583 D6 1.79768 -0.00002 0.00000 -0.00073 -0.00073 1.79695 D7 -0.00057 0.00001 0.00000 0.00054 0.00054 -0.00002 D8 2.91054 -0.00005 0.00000 -0.00101 -0.00101 2.90953 D9 -2.90941 0.00004 0.00000 0.00067 0.00067 -2.90874 D10 0.00170 -0.00002 0.00000 -0.00088 -0.00088 0.00082 D11 1.02598 -0.00002 0.00000 -0.00159 -0.00159 1.02438 D12 2.99991 0.00001 0.00000 -0.00094 -0.00094 2.99897 D13 -0.57991 -0.00009 0.00000 -0.00207 -0.00207 -0.58198 D14 1.44862 0.00000 0.00000 -0.00089 -0.00089 1.44773 D15 -1.88370 0.00002 0.00000 -0.00005 -0.00005 -1.88374 D16 0.09024 0.00005 0.00000 0.00060 0.00060 0.09084 D17 2.79360 -0.00005 0.00000 -0.00052 -0.00052 2.79308 D18 -1.46106 0.00004 0.00000 0.00066 0.00066 -1.46040 D19 -0.88275 0.00001 0.00000 0.00303 0.00304 -0.87971 D20 -3.01370 -0.00004 0.00000 0.00265 0.00265 -3.01106 D21 -3.06385 0.00000 0.00000 0.00245 0.00245 -3.06140 D22 1.08838 -0.00004 0.00000 0.00206 0.00206 1.09044 D23 -0.43986 -0.00002 0.00000 -0.00217 -0.00217 -0.44203 D24 -1.79328 -0.00004 0.00000 -0.00216 -0.00216 -1.79544 D25 1.81336 -0.00003 0.00000 -0.00196 -0.00196 1.81140 D26 -0.00030 -0.00001 0.00000 -0.00152 -0.00152 -0.00182 D27 -1.35371 -0.00003 0.00000 -0.00151 -0.00151 -1.35523 D28 2.25293 -0.00001 0.00000 -0.00131 -0.00131 2.25161 D29 1.35191 0.00002 0.00000 -0.00099 -0.00099 1.35092 D30 -0.00150 0.00000 0.00000 -0.00099 -0.00099 -0.00249 D31 -2.67805 0.00001 0.00000 -0.00079 -0.00079 -2.67884 D32 -2.24810 -0.00007 0.00000 -0.00277 -0.00277 -2.25087 D33 2.68167 -0.00009 0.00000 -0.00277 -0.00277 2.67891 D34 0.00513 -0.00008 0.00000 -0.00257 -0.00257 0.00256 D35 2.02680 -0.00005 0.00000 0.00050 0.00049 2.02729 D36 -2.18687 0.00002 0.00000 0.00067 0.00067 -2.18620 D37 -0.25204 -0.00001 0.00000 0.00036 0.00036 -0.25168 D38 -1.02757 0.00003 0.00000 0.00069 0.00069 -1.02688 D39 1.87983 0.00000 0.00000 0.00056 0.00056 1.88039 D40 0.88352 -0.00012 0.00000 0.00053 0.00053 0.88405 D41 3.01430 -0.00006 0.00000 0.00046 0.00046 3.01476 D42 -1.25804 -0.00009 0.00000 0.00010 0.00010 -1.25795 D43 -1.22271 -0.00004 0.00000 0.00081 0.00081 -1.22190 D44 0.90807 0.00003 0.00000 0.00074 0.00074 0.90881 D45 2.91891 -0.00001 0.00000 0.00037 0.00037 2.91928 D46 3.06407 -0.00004 0.00000 0.00105 0.00105 3.06512 D47 -1.08834 0.00002 0.00000 0.00098 0.00098 -1.08736 D48 0.92251 -0.00001 0.00000 0.00061 0.00061 0.92312 D49 1.25711 0.00004 0.00000 0.00380 0.00380 1.26091 D50 -0.92399 0.00003 0.00000 0.00322 0.00322 -0.92078 D51 1.22306 0.00000 0.00000 0.00269 0.00269 1.22575 D52 -0.90789 -0.00005 0.00000 0.00230 0.00230 -0.90559 D53 -2.92027 0.00003 0.00000 0.00346 0.00346 -2.91681 D54 0.00005 -0.00003 0.00000 -0.00235 -0.00235 -0.00230 D55 1.79182 0.00001 0.00000 -0.00117 -0.00117 1.79065 D56 -1.80819 -0.00008 0.00000 -0.00295 -0.00295 -1.81114 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.006568 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-2.948739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105210 0.023498 0.100653 2 6 0 -0.024458 -0.183878 1.449133 3 6 0 1.086942 -0.216760 2.290841 4 6 0 2.356687 -0.043257 1.806574 5 6 0 2.207882 1.956759 0.875662 6 6 0 1.109463 1.987694 0.047134 7 1 0 -0.998815 -0.106538 1.895373 8 1 0 0.923856 -0.164198 3.351554 9 1 0 0.958872 -0.343911 -0.431303 10 1 0 -0.769137 0.173653 -0.505334 11 1 0 3.181524 0.058263 2.487328 12 1 0 2.623870 -0.391432 0.829910 13 1 0 3.190368 1.855406 0.454491 14 1 0 2.169686 2.434238 1.833311 15 1 0 1.242314 1.912550 -1.015776 16 1 0 0.217637 2.491374 0.359579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370481 0.000000 3 C 2.412145 1.394547 0.000000 4 C 2.825556 2.411926 1.369989 0.000000 5 C 2.959622 3.145559 2.825495 2.211063 0.000000 6 C 2.206684 2.822606 3.145527 2.962424 1.376205 7 H 2.111114 1.074468 2.125776 3.357273 3.947139 8 H 3.357643 2.125769 1.074464 2.110591 3.503886 9 H 1.070843 2.128048 2.728119 2.655630 2.925964 10 H 1.074360 2.121867 3.378764 3.893937 3.734871 11 H 3.893730 3.378580 2.121679 1.074285 2.673898 12 H 2.654737 2.727665 2.127669 1.070741 2.385191 13 H 3.605452 3.934857 3.477133 2.475494 1.073749 14 H 3.616051 3.437498 2.899907 2.484686 1.070764 15 H 2.471423 3.474982 3.935964 3.610078 2.124103 16 H 2.483968 2.898744 3.437943 3.618519 2.124437 6 7 8 9 10 6 C 0.000000 7 H 3.499518 0.000000 8 H 3.947693 2.412561 0.000000 9 H 2.384944 3.049968 3.787285 0.000000 10 H 2.669289 2.427891 4.225631 1.805372 0.000000 11 H 3.737738 4.225258 2.427641 3.690573 4.957526 12 H 2.926842 3.786848 3.049651 2.089290 3.689809 13 H 2.124524 4.845061 4.196290 3.255948 4.407634 14 H 2.124594 4.061870 3.257149 3.783207 4.383627 15 H 1.073813 4.192154 4.846428 2.348098 2.707443 16 H 1.070827 3.253854 4.062354 3.035419 2.663387 11 12 13 14 15 11 H 0.000000 12 H 1.805613 0.000000 13 H 2.713342 2.347369 0.000000 14 H 2.663984 3.032739 1.810520 0.000000 15 H 4.412556 3.259384 2.441283 3.041294 0.000000 16 H 4.385427 3.784408 3.041479 2.446557 1.810139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419614 1.413868 0.494315 2 6 0 1.290180 0.703282 -0.290160 3 6 0 1.297678 -0.691246 -0.290507 4 6 0 0.435301 -1.411645 0.493202 5 6 0 -1.527168 -0.694386 -0.230025 6 6 0 -1.531721 0.681811 -0.230830 7 1 0 1.823605 1.215362 -1.069719 8 1 0 1.837216 -1.197161 -1.069878 9 1 0 0.118003 1.044077 1.452955 10 1 0 0.343854 2.479621 0.381706 11 1 0 0.369664 -2.477837 0.379122 12 1 0 0.127994 -1.045189 1.451199 13 1 0 -2.032701 -1.228493 0.552345 14 1 0 -1.418760 -1.229891 -1.150904 15 1 0 -2.042983 1.212768 0.550047 16 1 0 -1.429186 1.216644 -1.152845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446894 3.6246665 2.3542540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5438564411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603207735 A.U. after 10 cycles Convg = 0.2916D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009890 0.000023028 0.000172181 2 6 0.000239255 -0.000053114 -0.000017621 3 6 -0.000332749 -0.000024648 -0.000110475 4 6 0.000083305 0.000245219 -0.000257864 5 6 -0.000102742 -0.000274608 0.000154955 6 6 0.000080534 -0.000027388 -0.000056597 7 1 0.000007003 0.000009777 -0.000006428 8 1 -0.000024261 0.000052538 0.000001589 9 1 0.000028474 0.000007314 0.000054220 10 1 0.000017420 0.000032600 0.000043781 11 1 -0.000007564 -0.000017587 0.000007428 12 1 -0.000000987 -0.000072940 -0.000013628 13 1 -0.000003556 0.000027243 0.000005171 14 1 -0.000000017 0.000091899 -0.000035726 15 1 -0.000001738 0.000015514 0.000007714 16 1 0.000007735 -0.000034847 0.000051299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332749 RMS 0.000102004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000326447 RMS 0.000047051 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03694 -0.00111 0.01176 0.01792 0.01957 Eigenvalues --- 0.02120 0.02304 0.02471 0.04186 0.04497 Eigenvalues --- 0.04665 0.05308 0.05548 0.05870 0.06553 Eigenvalues --- 0.06645 0.07118 0.07614 0.07735 0.08281 Eigenvalues --- 0.09141 0.09859 0.10057 0.13983 0.15405 Eigenvalues --- 0.15838 0.16531 0.19280 0.30951 0.32941 Eigenvalues --- 0.34492 0.36020 0.36023 0.36249 0.36262 Eigenvalues --- 0.37200 0.37228 0.37238 0.37499 0.39391 Eigenvalues --- 0.47250 0.492031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 R11 1 0.54761 0.34654 -0.21346 -0.20421 0.20413 A32 D17 R16 D13 A34 1 0.19292 0.18551 0.17770 0.17024 -0.16489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03528 -0.08036 -0.00013 -0.03694 2 R2 -0.01392 -0.01021 0.00000 -0.00111 3 R3 -0.00879 -0.00132 -0.00004 0.01176 4 R4 -0.05455 0.09613 -0.00003 0.01792 5 R5 -0.01153 0.00106 -0.00002 0.01957 6 R6 0.03961 -0.09315 0.00002 0.02120 7 R7 -0.01153 -0.00053 0.00001 0.02304 8 R8 0.01211 0.34654 -0.00001 0.02471 9 R9 -0.00884 -0.00007 0.00000 0.04186 10 R10 -0.01017 -0.00597 0.00002 0.04497 11 R11 0.26552 0.20413 0.00001 0.04665 12 R12 0.02216 -0.10460 -0.00001 0.05308 13 R13 0.30047 0.11324 -0.00006 0.05548 14 R14 0.00249 0.00218 0.00000 0.05870 15 R15 0.00162 -0.00239 -0.00003 0.06553 16 R16 0.21494 0.17770 -0.00002 0.06645 17 R17 0.00254 -0.00163 -0.00004 0.07118 18 R18 0.00055 -0.00239 0.00006 0.07614 19 R19 -0.07604 0.54761 0.00006 0.07735 20 A1 -0.06176 0.02812 0.00002 0.08281 21 A2 -0.01083 0.03481 0.00001 0.09141 22 A3 -0.00270 0.02855 -0.00013 0.09859 23 A4 -0.04453 0.02439 0.00003 0.10057 24 A5 0.00546 -0.00560 0.00003 0.13983 25 A6 0.02301 -0.02010 0.00001 0.15405 26 A7 -0.03929 0.02052 0.00002 0.15838 27 A8 0.02008 -0.01609 0.00002 0.16531 28 A9 0.00303 -0.00706 0.00003 0.19280 29 A10 0.08659 -0.01311 0.00001 0.30951 30 A11 -0.01473 0.01606 0.00005 0.32941 31 A12 -0.04876 0.02153 0.00004 0.34492 32 A13 0.08780 -0.01199 0.00001 0.36020 33 A14 -0.07199 -0.02427 0.00001 0.36023 34 A15 -0.00904 0.02075 0.00000 0.36249 35 A16 -0.05134 -0.00311 -0.00002 0.36262 36 A17 0.13030 -0.12150 -0.00003 0.37200 37 A18 -0.04346 0.01793 0.00000 0.37228 38 A19 0.07464 -0.05074 -0.00001 0.37238 39 A20 -0.04799 0.01504 -0.00008 0.37499 40 A21 -0.00752 0.02748 0.00009 0.39391 41 A22 -0.01348 0.02430 -0.00039 0.47250 42 A23 0.11145 -0.02408 -0.00015 0.49203 43 A24 0.11316 -0.07474 0.000001000.00000 44 A25 -0.05549 -0.01401 0.000001000.00000 45 A26 0.00450 -0.01023 0.000001000.00000 46 A27 -0.02850 0.04557 0.000001000.00000 47 A28 0.01200 0.01560 0.000001000.00000 48 A29 0.07168 -0.01104 0.000001000.00000 49 A30 0.09418 -0.13129 0.000001000.00000 50 A31 -0.06766 0.01573 0.000001000.00000 51 A32 -0.13238 0.19292 0.000001000.00000 52 A33 0.11114 -0.03261 0.000001000.00000 53 A34 0.15434 -0.16489 0.000001000.00000 54 A35 -0.09159 -0.02335 0.000001000.00000 55 A36 0.15691 -0.10389 0.000001000.00000 56 A37 0.14104 -0.05974 0.000001000.00000 57 A38 -0.00763 -0.03918 0.000001000.00000 58 A39 0.06687 -0.02781 0.000001000.00000 59 A40 0.12394 -0.10560 0.000001000.00000 60 D1 0.25752 -0.20421 0.000001000.00000 61 D2 0.18131 -0.21346 0.000001000.00000 62 D3 0.06111 0.04081 0.000001000.00000 63 D4 -0.01511 0.03155 0.000001000.00000 64 D5 -0.21834 0.13468 0.000001000.00000 65 D6 -0.03079 -0.09960 0.000001000.00000 66 D7 0.00471 -0.00425 0.000001000.00000 67 D8 -0.07451 -0.01830 0.000001000.00000 68 D9 0.08266 0.00312 0.000001000.00000 69 D10 0.00344 -0.01093 0.000001000.00000 70 D11 -0.02597 0.04393 0.000001000.00000 71 D12 -0.06070 0.01185 0.000001000.00000 72 D13 -0.25343 0.17024 0.000001000.00000 73 D14 -0.05135 0.02168 0.000001000.00000 74 D15 0.05158 0.05920 0.000001000.00000 75 D16 0.01685 0.02712 0.000001000.00000 76 D17 -0.17588 0.18551 0.000001000.00000 77 D18 0.02621 0.03695 0.000001000.00000 78 D19 -0.03822 -0.02360 0.000001000.00000 79 D20 -0.05106 -0.03636 0.000001000.00000 80 D21 -0.02952 -0.02556 0.000001000.00000 81 D22 -0.04237 -0.03831 0.000001000.00000 82 D23 0.06304 0.04850 0.000001000.00000 83 D24 -0.02118 0.06555 0.000001000.00000 84 D25 0.20029 -0.12481 0.000001000.00000 85 D26 0.02208 0.02898 0.000001000.00000 86 D27 -0.06214 0.04603 0.000001000.00000 87 D28 0.15933 -0.14433 0.000001000.00000 88 D29 0.12379 0.01032 0.000001000.00000 89 D30 0.03957 0.02737 0.000001000.00000 90 D31 0.26104 -0.16299 0.000001000.00000 91 D32 -0.07808 0.09935 0.000001000.00000 92 D33 -0.16230 0.11640 0.000001000.00000 93 D34 0.05917 -0.07396 0.000001000.00000 94 D35 -0.00997 -0.04832 0.000001000.00000 95 D36 -0.03866 0.00088 0.000001000.00000 96 D37 -0.09047 0.02502 0.000001000.00000 97 D38 0.02127 0.00477 0.000001000.00000 98 D39 -0.05494 -0.00449 0.000001000.00000 99 D40 -0.03227 -0.03726 0.000001000.00000 100 D41 -0.03682 -0.00890 0.000001000.00000 101 D42 -0.09721 0.00189 0.000001000.00000 102 D43 -0.00429 -0.03200 0.000001000.00000 103 D44 -0.00884 -0.00364 0.000001000.00000 104 D45 -0.06924 0.00715 0.000001000.00000 105 D46 -0.03420 -0.02259 0.000001000.00000 106 D47 -0.03875 0.00577 0.000001000.00000 107 D48 -0.09915 0.01656 0.000001000.00000 108 D49 -0.00335 -0.01824 0.000001000.00000 109 D50 0.00535 -0.02019 0.000001000.00000 110 D51 -0.05427 -0.02234 0.000001000.00000 111 D52 -0.06711 -0.03510 0.000001000.00000 112 D53 -0.01940 -0.01698 0.000001000.00000 113 D54 0.04348 0.02693 0.000001000.00000 114 D55 0.10423 -0.01125 0.000001000.00000 115 D56 -0.09764 0.07778 0.000001000.00000 RFO step: Lambda0=4.426364428D-07 Lambda=-1.11253465D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06433121 RMS(Int)= 0.00317939 Iteration 2 RMS(Cart)= 0.00339896 RMS(Int)= 0.00135155 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00135155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58983 -0.00020 0.00000 0.01996 0.02039 2.61022 R2 2.02360 0.00002 0.00000 0.00010 0.00101 2.02461 R3 2.03025 -0.00003 0.00000 0.00161 0.00161 2.03186 R4 2.63531 -0.00033 0.00000 0.00954 0.01030 2.64561 R5 2.03045 -0.00001 0.00000 0.00064 0.00064 2.03109 R6 2.58890 0.00011 0.00000 0.00681 0.00717 2.59607 R7 2.03044 0.00001 0.00000 -0.00065 -0.00065 2.02979 R8 4.17830 -0.00014 0.00000 -0.02133 -0.02480 4.15350 R9 2.03011 0.00000 0.00000 0.00068 0.00068 2.03078 R10 2.02341 0.00001 0.00000 -0.00036 0.00094 2.02435 R11 4.69538 -0.00002 0.00000 0.02553 0.02694 4.72231 R12 2.60065 -0.00013 0.00000 0.01685 0.01609 2.61674 R13 4.50736 -0.00001 0.00000 -0.00166 -0.00131 4.50605 R14 2.02909 -0.00001 0.00000 -0.00038 -0.00038 2.02871 R15 2.02345 -0.00001 0.00000 0.00103 0.00225 2.02570 R16 4.50689 -0.00004 0.00000 0.00783 0.00771 4.51460 R17 2.02921 -0.00001 0.00000 0.00050 0.00050 2.02971 R18 2.02357 -0.00001 0.00000 0.00032 0.00032 2.02389 R19 4.17003 -0.00005 0.00000 -0.02999 -0.03054 4.13949 A1 2.10865 0.00000 0.00000 -0.00672 -0.00650 2.10215 A2 2.09340 -0.00003 0.00000 0.00204 0.00217 2.09556 A3 2.00042 0.00002 0.00000 -0.01107 -0.01174 1.98868 A4 2.12004 0.00001 0.00000 -0.00600 -0.00684 2.11320 A5 2.07551 -0.00001 0.00000 0.00327 0.00357 2.07908 A6 2.06432 0.00000 0.00000 0.00279 0.00306 2.06738 A7 2.12035 -0.00002 0.00000 -0.00359 -0.00466 2.11569 A8 2.06431 -0.00001 0.00000 0.00875 0.00884 2.07315 A9 2.07538 0.00002 0.00000 0.00090 0.00136 2.07673 A10 1.77318 0.00000 0.00000 -0.02245 -0.02451 1.74867 A11 2.09393 -0.00001 0.00000 0.00938 0.01038 2.10431 A12 2.10891 -0.00001 0.00000 -0.00812 -0.00818 2.10072 A13 1.62354 -0.00001 0.00000 -0.08120 -0.08093 1.54261 A14 1.80595 -0.00001 0.00000 0.01813 0.01804 1.82398 A15 2.00110 0.00000 0.00000 -0.00349 -0.00420 1.99690 A16 1.52752 -0.00001 0.00000 0.07263 0.07475 1.60228 A17 1.93139 0.00006 0.00000 0.02315 0.01885 1.95023 A18 1.90448 -0.00003 0.00000 -0.01505 -0.01927 1.88521 A19 1.58898 0.00001 0.00000 -0.01987 -0.01928 1.56970 A20 1.72114 -0.00003 0.00000 -0.07299 -0.07499 1.64615 A21 2.09011 0.00001 0.00000 0.01239 0.01297 2.10308 A22 2.09433 -0.00002 0.00000 -0.01865 -0.01834 2.07599 A23 1.30774 0.00000 0.00000 0.03540 0.03855 1.34629 A24 2.05148 0.00007 0.00000 0.04295 0.03938 2.09086 A25 2.01035 0.00000 0.00000 0.01205 0.01176 2.02212 A26 1.72055 -0.00002 0.00000 0.06303 0.06054 1.78109 A27 2.08933 0.00000 0.00000 -0.00253 -0.00252 2.08681 A28 2.09398 0.00000 0.00000 -0.00018 0.00036 2.09434 A29 1.30863 0.00002 0.00000 -0.00900 -0.00702 1.30161 A30 2.05533 0.00000 0.00000 -0.04740 -0.04743 2.00789 A31 2.00950 0.00001 0.00000 -0.00338 -0.00357 2.00593 A32 1.17586 -0.00001 0.00000 -0.01832 -0.01856 1.15731 A33 1.77380 0.00003 0.00000 0.01406 0.01218 1.78598 A34 1.50130 0.00000 0.00000 0.01852 0.01860 1.51990 A35 1.80523 -0.00002 0.00000 0.00302 0.00404 1.80926 A36 1.49763 0.00006 0.00000 0.00939 0.01098 1.50861 A37 1.60001 0.00006 0.00000 0.02462 0.02698 1.62700 A38 1.90564 -0.00002 0.00000 0.01590 0.01194 1.91759 A39 1.58882 0.00002 0.00000 0.03195 0.03224 1.62106 A40 1.60338 -0.00001 0.00000 -0.03522 -0.03260 1.57078 D1 0.58416 0.00001 0.00000 0.03817 0.03878 0.62294 D2 -2.79176 0.00000 0.00000 0.03882 0.03817 -2.75359 D3 -3.00075 0.00001 0.00000 -0.00553 -0.00397 -3.00473 D4 -0.09349 0.00000 0.00000 -0.00489 -0.00458 -0.09807 D5 -1.76583 -0.00003 0.00000 -0.02708 -0.02478 -1.79061 D6 1.79695 -0.00002 0.00000 0.01136 0.01226 1.80922 D7 -0.00002 -0.00001 0.00000 0.01822 0.01735 0.01733 D8 2.90953 -0.00001 0.00000 0.04827 0.04682 2.95636 D9 -2.90874 0.00000 0.00000 0.01751 0.01788 -2.89086 D10 0.00082 0.00000 0.00000 0.04756 0.04735 0.04817 D11 1.02438 0.00004 0.00000 0.02154 0.02174 1.04613 D12 2.99897 0.00002 0.00000 0.03248 0.03140 3.03037 D13 -0.58198 -0.00002 0.00000 0.02582 0.02517 -0.55681 D14 1.44773 0.00004 0.00000 -0.00505 -0.00808 1.43965 D15 -1.88374 0.00005 0.00000 -0.00969 -0.00875 -1.89250 D16 0.09084 0.00003 0.00000 0.00125 0.00091 0.09175 D17 2.79308 -0.00002 0.00000 -0.00541 -0.00532 2.78775 D18 -1.46040 0.00004 0.00000 -0.03629 -0.03857 -1.49897 D19 -0.87971 0.00000 0.00000 -0.13971 -0.13903 -1.01874 D20 -3.01106 -0.00001 0.00000 -0.14120 -0.14099 3.13114 D21 -3.06140 0.00001 0.00000 -0.14791 -0.14717 3.07462 D22 1.09044 0.00001 0.00000 -0.14940 -0.14912 0.94132 D23 -0.44203 0.00003 0.00000 0.12229 0.12449 -0.31754 D24 -1.79544 0.00002 0.00000 0.09799 0.09985 -1.69559 D25 1.81140 0.00000 0.00000 0.11364 0.11444 1.92584 D26 -0.00182 0.00003 0.00000 0.09261 0.09196 0.09015 D27 -1.35523 0.00002 0.00000 0.06831 0.06732 -1.28790 D28 2.25161 0.00001 0.00000 0.08396 0.08192 2.33353 D29 1.35092 0.00002 0.00000 0.09347 0.09371 1.44463 D30 -0.00249 0.00001 0.00000 0.06917 0.06907 0.06658 D31 -2.67884 -0.00001 0.00000 0.08482 0.08366 -2.59518 D32 -2.25087 -0.00002 0.00000 0.11081 0.11259 -2.13828 D33 2.67891 -0.00003 0.00000 0.08651 0.08795 2.76685 D34 0.00256 -0.00004 0.00000 0.10216 0.10254 0.10510 D35 2.02729 0.00000 0.00000 -0.09756 -0.09908 1.92821 D36 -2.18620 0.00001 0.00000 -0.11449 -0.11491 -2.30111 D37 -0.25168 0.00003 0.00000 -0.11836 -0.11705 -0.36873 D38 -1.02688 -0.00001 0.00000 0.00922 0.01092 -1.01596 D39 1.88039 -0.00002 0.00000 0.00987 0.01031 1.89070 D40 0.88405 0.00002 0.00000 -0.12339 -0.12313 0.76093 D41 3.01476 0.00002 0.00000 -0.10885 -0.10844 2.90632 D42 -1.25795 0.00003 0.00000 -0.11206 -0.11240 -1.37035 D43 -1.22190 0.00001 0.00000 -0.12077 -0.12107 -1.34297 D44 0.90881 0.00001 0.00000 -0.10623 -0.10638 0.80243 D45 2.91928 0.00002 0.00000 -0.10943 -0.11034 2.80895 D46 3.06512 -0.00001 0.00000 -0.11375 -0.11356 2.95156 D47 -1.08736 -0.00001 0.00000 -0.09921 -0.09887 -1.18623 D48 0.92312 0.00000 0.00000 -0.10241 -0.10283 0.82029 D49 1.26091 -0.00001 0.00000 -0.15329 -0.15258 1.10833 D50 -0.92078 0.00000 0.00000 -0.16149 -0.16072 -1.08150 D51 1.22575 0.00000 0.00000 -0.14699 -0.14620 1.07956 D52 -0.90559 -0.00001 0.00000 -0.14848 -0.14815 -1.05375 D53 -2.91681 -0.00001 0.00000 -0.16057 -0.15975 -3.07656 D54 -0.00230 0.00003 0.00000 0.14724 0.14720 0.14490 D55 1.79065 0.00002 0.00000 0.11842 0.11642 1.90707 D56 -1.81114 -0.00001 0.00000 0.13577 0.13530 -1.67584 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.289357 0.001800 NO RMS Displacement 0.064314 0.001200 NO Predicted change in Energy=-3.038368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082669 0.042579 0.115085 2 6 0 -0.025079 -0.158748 1.477350 3 6 0 1.112118 -0.212080 2.292167 4 6 0 2.371454 -0.046149 1.768895 5 6 0 2.178606 1.973872 0.924352 6 6 0 1.140997 1.957461 0.007537 7 1 0 -0.986906 -0.058565 1.946463 8 1 0 0.985376 -0.196637 3.358673 9 1 0 0.901482 -0.378383 -0.432809 10 1 0 -0.799929 0.206601 -0.476695 11 1 0 3.228273 0.012811 2.414837 12 1 0 2.590342 -0.369827 0.771463 13 1 0 3.198936 1.931564 0.593234 14 1 0 2.016564 2.424818 1.883247 15 1 0 1.359051 1.839978 -1.037590 16 1 0 0.227946 2.474165 0.222922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381270 0.000000 3 C 2.421633 1.399996 0.000000 4 C 2.825154 2.416826 1.373780 0.000000 5 C 2.962729 3.116104 2.790467 2.197938 0.000000 6 C 2.190525 2.828149 3.150759 2.937833 1.384721 7 H 2.123244 1.074809 2.132834 3.363073 3.898202 8 H 3.375347 2.135844 1.074121 2.114533 3.472870 9 H 1.071378 2.134353 2.738160 2.668088 3.001005 10 H 1.075214 2.133580 3.390843 3.894127 3.736021 11 H 3.896738 3.390076 2.131604 1.074643 2.677519 12 H 2.624754 2.717215 2.126634 1.071238 2.384498 13 H 3.675325 3.942758 3.440406 2.445047 1.073546 14 H 3.541386 3.317812 2.817530 2.498940 1.071957 15 H 2.487661 3.497949 3.919082 3.529702 2.130450 16 H 2.438308 2.927429 3.504205 3.651936 2.132457 6 7 8 9 10 6 C 0.000000 7 H 3.514507 0.000000 8 H 3.986787 2.429670 0.000000 9 H 2.389024 3.054378 3.796762 0.000000 10 H 2.658417 2.444783 4.249701 1.799704 0.000000 11 H 3.732758 4.241721 2.442392 3.698118 4.962350 12 H 2.846130 3.778123 3.049519 2.074268 3.658429 13 H 2.139819 4.828365 4.132401 3.415686 4.484547 14 H 2.122106 3.897694 3.179978 3.803348 4.292138 15 H 1.074076 4.244119 4.859482 2.344409 2.764727 16 H 1.070997 3.295630 4.188057 3.003441 2.586084 11 12 13 14 15 11 H 0.000000 12 H 1.803898 0.000000 13 H 2.645886 2.387165 0.000000 14 H 2.751109 3.061916 1.818086 0.000000 15 H 4.330333 3.109983 2.460316 3.050517 0.000000 16 H 4.456985 3.737660 3.042750 2.440957 1.808447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393993 1.432784 0.470562 2 6 0 1.275885 0.714537 -0.313207 3 6 0 1.302233 -0.684687 -0.274904 4 6 0 0.439479 -1.391435 0.527240 5 6 0 -1.487895 -0.724625 -0.292227 6 6 0 -1.548328 0.653963 -0.176915 7 1 0 1.792814 1.214756 -1.111818 8 1 0 1.873563 -1.211690 -1.016245 9 1 0 0.140985 1.092489 1.454451 10 1 0 0.298347 2.495549 0.338390 11 1 0 0.398125 -2.463950 0.473791 12 1 0 0.108766 -0.981522 1.460060 13 1 0 -2.002442 -1.353146 0.409702 14 1 0 -1.297010 -1.156883 -1.254415 15 1 0 -2.063463 1.093995 0.656541 16 1 0 -1.501887 1.267170 -1.053758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4234813 3.6517801 2.3687415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5082740587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602482280 A.U. after 14 cycles Convg = 0.4644D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001705406 0.001183041 0.005347862 2 6 0.007518480 0.000680561 -0.000620892 3 6 -0.007153305 -0.002910382 -0.004748994 4 6 -0.000995330 0.004125730 -0.003459638 5 6 -0.003834638 -0.005756746 0.000486243 6 6 -0.000342153 -0.002774010 0.001435803 7 1 0.000385423 -0.000419655 -0.000247084 8 1 -0.000687771 0.001232901 -0.000054428 9 1 0.000722937 0.000170336 0.000608033 10 1 -0.000048400 0.000497836 0.001286776 11 1 -0.001044501 0.000481914 0.000771917 12 1 0.000634823 -0.000573127 0.000587190 13 1 -0.000531974 0.000732681 -0.000500791 14 1 0.002267052 0.001372316 -0.001283404 15 1 0.000628741 0.001233175 -0.000087645 16 1 0.000775210 0.000723429 0.000479052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007518480 RMS 0.002422273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009534937 RMS 0.001260192 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03783 0.00178 0.01358 0.01789 0.01962 Eigenvalues --- 0.02117 0.02320 0.02511 0.04209 0.04442 Eigenvalues --- 0.04598 0.05351 0.05585 0.05877 0.06501 Eigenvalues --- 0.06691 0.07145 0.07647 0.07898 0.08183 Eigenvalues --- 0.08974 0.09785 0.10082 0.13950 0.15441 Eigenvalues --- 0.15888 0.16637 0.19228 0.30894 0.32862 Eigenvalues --- 0.34449 0.36020 0.36022 0.36250 0.36262 Eigenvalues --- 0.37190 0.37228 0.37238 0.37458 0.39350 Eigenvalues --- 0.47509 0.491981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D2 D1 A32 1 0.55494 0.34078 -0.22045 -0.21283 0.20010 R11 D17 D31 A34 R16 1 0.19120 0.18136 -0.17508 -0.17414 0.16879 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03914 -0.08362 -0.00304 -0.03783 2 R2 -0.01274 -0.01124 -0.00126 0.00178 3 R3 -0.00727 -0.00141 -0.00195 0.01358 4 R4 -0.04308 0.09730 -0.00027 0.01789 5 R5 -0.00994 0.00111 -0.00001 0.01962 6 R6 0.04322 -0.09194 0.00079 0.02117 7 R7 -0.01033 -0.00048 0.00039 0.02320 8 R8 -0.01233 0.34078 0.00042 0.02511 9 R9 -0.00759 0.00003 0.00016 0.04209 10 R10 -0.00768 -0.00578 0.00071 0.04442 11 R11 0.23173 0.19120 0.00048 0.04598 12 R12 0.02582 -0.10532 0.00045 0.05351 13 R13 0.25804 0.10351 0.00038 0.05585 14 R14 0.00198 0.00250 -0.00007 0.05877 15 R15 0.00375 -0.00246 0.00060 0.06501 16 R16 0.18482 0.16879 -0.00093 0.06691 17 R17 0.00228 -0.00175 -0.00015 0.07145 18 R18 0.00056 -0.00236 -0.00088 0.07647 19 R19 -0.08940 0.55494 0.00104 0.07898 20 A1 -0.06344 0.03259 0.00027 0.08183 21 A2 -0.00959 0.03808 0.00029 0.08974 22 A3 -0.00689 0.03343 -0.00002 0.09785 23 A4 -0.04302 0.02500 0.00040 0.10082 24 A5 0.00713 -0.00656 0.00162 0.13950 25 A6 0.02226 -0.01944 0.00034 0.15441 26 A7 -0.03258 0.02451 0.00067 0.15888 27 A8 0.01974 -0.01974 0.00034 0.16637 28 A9 0.00253 -0.00825 -0.00103 0.19228 29 A10 0.06636 -0.00559 0.00003 0.30894 30 A11 -0.01207 0.01359 -0.00031 0.32862 31 A12 -0.04331 0.02403 0.00113 0.34449 32 A13 0.05472 0.00485 0.00033 0.36020 33 A14 -0.05592 -0.02725 -0.00010 0.36022 34 A15 -0.01106 0.02048 -0.00025 0.36250 35 A16 -0.02236 -0.01674 -0.00041 0.36262 36 A17 0.12209 -0.12499 -0.00172 0.37190 37 A18 -0.04772 0.02201 -0.00030 0.37228 38 A19 0.06502 -0.04571 -0.00051 0.37238 39 A20 -0.06444 0.02896 -0.00434 0.37458 40 A21 -0.00335 0.02314 0.00041 0.39350 41 A22 -0.01695 0.02878 -0.00984 0.47509 42 A23 0.11290 -0.02977 -0.00610 0.49198 43 A24 0.11169 -0.08150 0.000001000.00000 44 A25 -0.04457 -0.01716 0.000001000.00000 45 A26 0.02532 -0.02146 0.000001000.00000 46 A27 -0.03240 0.04567 0.000001000.00000 47 A28 0.01490 0.01789 0.000001000.00000 48 A29 0.05796 -0.01200 0.000001000.00000 49 A30 0.07062 -0.12076 0.000001000.00000 50 A31 -0.06385 0.01659 0.000001000.00000 51 A32 -0.12562 0.20010 0.000001000.00000 52 A33 0.10119 -0.03490 0.000001000.00000 53 A34 0.14556 -0.17414 0.000001000.00000 54 A35 -0.07716 -0.02204 0.000001000.00000 55 A36 0.14609 -0.10676 0.000001000.00000 56 A37 0.13552 -0.06496 0.000001000.00000 57 A38 -0.00238 -0.04185 0.000001000.00000 58 A39 0.06662 -0.03329 0.000001000.00000 59 A40 0.10852 -0.10052 0.000001000.00000 60 D1 0.24522 -0.21283 0.000001000.00000 61 D2 0.18136 -0.22045 0.000001000.00000 62 D3 0.05540 0.04109 0.000001000.00000 63 D4 -0.00845 0.03347 0.000001000.00000 64 D5 -0.19863 0.14089 0.000001000.00000 65 D6 -0.02020 -0.09971 0.000001000.00000 66 D7 0.01100 -0.00606 0.000001000.00000 67 D8 -0.04718 -0.02695 0.000001000.00000 68 D9 0.07634 -0.00013 0.000001000.00000 69 D10 0.01817 -0.02102 0.000001000.00000 70 D11 -0.01906 0.03507 0.000001000.00000 71 D12 -0.04628 0.00323 0.000001000.00000 72 D13 -0.22152 0.15914 0.000001000.00000 73 D14 -0.05281 0.02003 0.000001000.00000 74 D15 0.03729 0.05730 0.000001000.00000 75 D16 0.01007 0.02545 0.000001000.00000 76 D17 -0.16516 0.18136 0.000001000.00000 77 D18 0.00354 0.04226 0.000001000.00000 78 D19 -0.07538 -0.00607 0.000001000.00000 79 D20 -0.08703 -0.01780 0.000001000.00000 80 D21 -0.06892 -0.00762 0.000001000.00000 81 D22 -0.08057 -0.01934 0.000001000.00000 82 D23 0.09580 0.02836 0.000001000.00000 83 D24 0.01876 0.04884 0.000001000.00000 84 D25 0.22628 -0.14315 0.000001000.00000 85 D26 0.04997 0.01524 0.000001000.00000 86 D27 -0.02707 0.03573 0.000001000.00000 87 D28 0.18045 -0.15627 0.000001000.00000 88 D29 0.14351 -0.00357 0.000001000.00000 89 D30 0.06647 0.01692 0.000001000.00000 90 D31 0.27398 -0.17508 0.000001000.00000 91 D32 -0.03273 0.08068 0.000001000.00000 92 D33 -0.10976 0.10117 0.000001000.00000 93 D34 0.09775 -0.09083 0.000001000.00000 94 D35 -0.04706 -0.03846 0.000001000.00000 95 D36 -0.08029 0.01224 0.000001000.00000 96 D37 -0.13662 0.04020 0.000001000.00000 97 D38 0.02753 0.00678 0.000001000.00000 98 D39 -0.03632 -0.00084 0.000001000.00000 99 D40 -0.07425 -0.02444 0.000001000.00000 100 D41 -0.07984 -0.00178 0.000001000.00000 101 D42 -0.13621 0.00848 0.000001000.00000 102 D43 -0.04879 -0.01648 0.000001000.00000 103 D44 -0.05438 0.00618 0.000001000.00000 104 D45 -0.11075 0.01645 0.000001000.00000 105 D46 -0.07308 -0.00740 0.000001000.00000 106 D47 -0.07867 0.01527 0.000001000.00000 107 D48 -0.13504 0.02553 0.000001000.00000 108 D49 -0.04995 0.00393 0.000001000.00000 109 D50 -0.04349 0.00238 0.000001000.00000 110 D51 -0.09214 -0.00016 0.000001000.00000 111 D52 -0.10379 -0.01189 0.000001000.00000 112 D53 -0.06671 0.00983 0.000001000.00000 113 D54 0.08429 0.00215 0.000001000.00000 114 D55 0.13199 -0.02978 0.000001000.00000 115 D56 -0.04424 0.05448 0.000001000.00000 RFO step: Lambda0=2.421383536D-04 Lambda=-1.26369291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03854733 RMS(Int)= 0.00115462 Iteration 2 RMS(Cart)= 0.00121897 RMS(Int)= 0.00047495 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00047495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 -0.00588 0.00000 -0.02152 -0.02133 2.58889 R2 2.02461 0.00030 0.00000 -0.00121 -0.00089 2.02372 R3 2.03186 -0.00059 0.00000 -0.00157 -0.00157 2.03029 R4 2.64561 -0.00953 0.00000 -0.01131 -0.01103 2.63458 R5 2.03109 -0.00049 0.00000 -0.00082 -0.00082 2.03027 R6 2.59607 0.00006 0.00000 -0.00839 -0.00829 2.58778 R7 2.02979 0.00004 0.00000 0.00043 0.00043 2.03023 R8 4.15350 -0.00196 0.00000 0.01496 0.01371 4.16721 R9 2.03078 -0.00034 0.00000 -0.00079 -0.00079 2.02999 R10 2.02435 -0.00026 0.00000 -0.00113 -0.00069 2.02366 R11 4.72231 -0.00067 0.00000 -0.01382 -0.01335 4.70897 R12 2.61674 -0.00450 0.00000 -0.01708 -0.01736 2.59938 R13 4.50605 -0.00049 0.00000 0.00020 0.00040 4.50644 R14 2.02871 -0.00038 0.00000 0.00011 0.00011 2.02882 R15 2.02570 -0.00085 0.00000 -0.00238 -0.00190 2.02381 R16 4.51460 -0.00110 0.00000 -0.00606 -0.00611 4.50849 R17 2.02971 0.00008 0.00000 -0.00033 -0.00033 2.02938 R18 2.02389 -0.00022 0.00000 -0.00057 -0.00057 2.02332 R19 4.13949 -0.00145 0.00000 0.04609 0.04587 4.18537 A1 2.10215 -0.00010 0.00000 0.00857 0.00839 2.11055 A2 2.09556 -0.00081 0.00000 -0.00373 -0.00376 2.09180 A3 1.98868 0.00063 0.00000 0.01137 0.01103 1.99971 A4 2.11320 0.00085 0.00000 0.00822 0.00788 2.12108 A5 2.07908 -0.00045 0.00000 -0.00340 -0.00327 2.07581 A6 2.06738 -0.00035 0.00000 -0.00361 -0.00349 2.06389 A7 2.11569 -0.00066 0.00000 0.00261 0.00206 2.11775 A8 2.07315 -0.00031 0.00000 -0.00778 -0.00776 2.06539 A9 2.07673 0.00089 0.00000 -0.00003 0.00008 2.07682 A10 1.74867 0.00048 0.00000 0.01934 0.01865 1.76732 A11 2.10431 -0.00028 0.00000 -0.00894 -0.00852 2.09579 A12 2.10072 -0.00014 0.00000 0.00630 0.00616 2.10688 A13 1.54261 0.00078 0.00000 0.05325 0.05343 1.59603 A14 1.82398 -0.00038 0.00000 -0.01531 -0.01540 1.80858 A15 1.99690 0.00008 0.00000 0.00400 0.00377 2.00067 A16 1.60228 -0.00061 0.00000 -0.05245 -0.05172 1.55055 A17 1.95023 0.00055 0.00000 -0.00864 -0.01036 1.93987 A18 1.88521 -0.00061 0.00000 0.01788 0.01645 1.90166 A19 1.56970 0.00056 0.00000 0.01028 0.01049 1.58019 A20 1.64615 -0.00040 0.00000 0.04916 0.04850 1.69466 A21 2.10308 -0.00004 0.00000 -0.01056 -0.01036 2.09272 A22 2.07599 0.00005 0.00000 0.01511 0.01505 2.09104 A23 1.34629 0.00034 0.00000 -0.02626 -0.02519 1.32110 A24 2.09086 0.00084 0.00000 -0.01862 -0.02030 2.07056 A25 2.02212 -0.00035 0.00000 -0.01154 -0.01161 2.01051 A26 1.78109 -0.00109 0.00000 -0.03648 -0.03728 1.74381 A27 2.08681 -0.00010 0.00000 0.00115 0.00108 2.08789 A28 2.09434 -0.00026 0.00000 0.00188 0.00203 2.09637 A29 1.30161 0.00066 0.00000 -0.00017 0.00049 1.30210 A30 2.00789 0.00100 0.00000 0.02505 0.02503 2.03292 A31 2.00593 0.00019 0.00000 0.00384 0.00379 2.00972 A32 1.15731 -0.00024 0.00000 0.02550 0.02544 1.18275 A33 1.78598 0.00113 0.00000 -0.00666 -0.00725 1.77873 A34 1.51990 0.00004 0.00000 -0.02523 -0.02510 1.49480 A35 1.80926 -0.00052 0.00000 -0.00213 -0.00179 1.80748 A36 1.50861 0.00073 0.00000 -0.00683 -0.00622 1.50239 A37 1.62700 0.00085 0.00000 -0.01473 -0.01392 1.61308 A38 1.91759 -0.00106 0.00000 -0.01059 -0.01187 1.90572 A39 1.62106 0.00080 0.00000 -0.01941 -0.01928 1.60178 A40 1.57078 0.00077 0.00000 0.01615 0.01695 1.58773 D1 0.62294 0.00020 0.00000 -0.03767 -0.03751 0.58543 D2 -2.75359 0.00042 0.00000 -0.03222 -0.03243 -2.78602 D3 -3.00473 -0.00028 0.00000 0.00352 0.00396 -3.00077 D4 -0.09807 -0.00006 0.00000 0.00897 0.00904 -0.08903 D5 -1.79061 -0.00133 0.00000 0.02198 0.02282 -1.76779 D6 1.80922 -0.00051 0.00000 -0.01292 -0.01275 1.79646 D7 0.01733 0.00002 0.00000 -0.00597 -0.00626 0.01107 D8 2.95636 -0.00029 0.00000 -0.03558 -0.03595 2.92041 D9 -2.89086 -0.00018 0.00000 -0.01140 -0.01132 -2.90218 D10 0.04817 -0.00049 0.00000 -0.04100 -0.04102 0.00715 D11 1.04613 0.00027 0.00000 -0.01387 -0.01366 1.03246 D12 3.03037 0.00002 0.00000 -0.02304 -0.02336 3.00701 D13 -0.55681 -0.00084 0.00000 -0.01854 -0.01875 -0.57556 D14 1.43965 0.00027 0.00000 0.00630 0.00534 1.44499 D15 -1.89250 0.00072 0.00000 0.01667 0.01711 -1.87539 D16 0.09175 0.00047 0.00000 0.00750 0.00741 0.09916 D17 2.78775 -0.00039 0.00000 0.01201 0.01202 2.79977 D18 -1.49897 0.00072 0.00000 0.03684 0.03611 -1.46286 D19 -1.01874 0.00044 0.00000 0.08025 0.08060 -0.93814 D20 3.13114 0.00039 0.00000 0.08398 0.08405 -3.06799 D21 3.07462 0.00069 0.00000 0.08775 0.08812 -3.12044 D22 0.94132 0.00064 0.00000 0.09148 0.09158 1.03290 D23 -0.31754 -0.00007 0.00000 -0.07221 -0.07140 -0.38894 D24 -1.69559 -0.00024 0.00000 -0.05257 -0.05191 -1.74750 D25 1.92584 0.00012 0.00000 -0.06970 -0.06939 1.85645 D26 0.09015 0.00003 0.00000 -0.05116 -0.05117 0.03898 D27 -1.28790 -0.00013 0.00000 -0.03152 -0.03169 -1.31959 D28 2.33353 0.00022 0.00000 -0.04864 -0.04916 2.28437 D29 1.44463 0.00020 0.00000 -0.05229 -0.05222 1.39241 D30 0.06658 0.00003 0.00000 -0.03265 -0.03273 0.03384 D31 -2.59518 0.00039 0.00000 -0.04977 -0.05021 -2.64539 D32 -2.13828 -0.00074 0.00000 -0.07287 -0.07236 -2.21064 D33 2.76685 -0.00091 0.00000 -0.05323 -0.05287 2.71398 D34 0.10510 -0.00055 0.00000 -0.07036 -0.07035 0.03475 D35 1.92821 -0.00030 0.00000 0.05070 0.05013 1.97834 D36 -2.30111 -0.00013 0.00000 0.05916 0.05908 -2.24203 D37 -0.36873 0.00022 0.00000 0.06040 0.06071 -0.30802 D38 -1.01596 -0.00050 0.00000 -0.00588 -0.00536 -1.02131 D39 1.89070 -0.00028 0.00000 -0.00043 -0.00027 1.89043 D40 0.76093 0.00015 0.00000 0.06726 0.06731 0.82823 D41 2.90632 0.00009 0.00000 0.05644 0.05660 2.96292 D42 -1.37035 0.00034 0.00000 0.06073 0.06068 -1.30967 D43 -1.34297 0.00017 0.00000 0.06458 0.06442 -1.27855 D44 0.80243 0.00011 0.00000 0.05376 0.05371 0.85614 D45 2.80895 0.00036 0.00000 0.05805 0.05779 2.86673 D46 2.95156 -0.00047 0.00000 0.05911 0.05908 3.01064 D47 -1.18623 -0.00052 0.00000 0.04829 0.04837 -1.13785 D48 0.82029 -0.00027 0.00000 0.05258 0.05245 0.87274 D49 1.10833 0.00068 0.00000 0.09529 0.09547 1.20380 D50 -1.08150 0.00093 0.00000 0.10279 0.10300 -0.97849 D51 1.07956 0.00045 0.00000 0.08611 0.08640 1.16596 D52 -1.05375 0.00040 0.00000 0.08984 0.08985 -0.96389 D53 -3.07656 0.00069 0.00000 0.10115 0.10127 -2.97528 D54 0.14490 -0.00001 0.00000 -0.08383 -0.08370 0.06120 D55 1.90707 0.00026 0.00000 -0.06391 -0.06452 1.84255 D56 -1.67584 -0.00068 0.00000 -0.08449 -0.08466 -1.76050 Item Value Threshold Converged? Maximum Force 0.009535 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.178992 0.001800 NO RMS Displacement 0.038527 0.001200 NO Predicted change in Energy=-6.364212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092073 0.025056 0.110213 2 6 0 -0.023254 -0.178308 1.460101 3 6 0 1.096621 -0.219425 2.289484 4 6 0 2.359658 -0.045124 1.789890 5 6 0 2.195498 1.963877 0.895555 6 6 0 1.127099 1.981461 0.029354 7 1 0 -0.991958 -0.095662 1.917331 8 1 0 0.946090 -0.173618 3.352248 9 1 0 0.934795 -0.351183 -0.433026 10 1 0 -0.789095 0.181472 -0.484241 11 1 0 3.195734 0.043127 2.458584 12 1 0 2.609681 -0.382836 0.804897 13 1 0 3.194897 1.885522 0.511243 14 1 0 2.111283 2.433506 1.854354 15 1 0 1.298010 1.885070 -1.026469 16 1 0 0.224767 2.490524 0.299612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369984 0.000000 3 C 2.412075 1.394161 0.000000 4 C 2.822797 2.409309 1.369393 0.000000 5 C 2.966510 3.135367 2.813783 2.205191 0.000000 6 C 2.214800 2.834599 3.154841 2.953936 1.375533 7 H 2.110775 1.074373 2.125083 3.354419 3.930090 8 H 3.358513 2.125998 1.074349 2.110841 3.487872 9 H 1.070908 2.128773 2.730496 2.658056 2.951948 10 H 1.074383 2.120476 3.377897 3.890715 3.740133 11 H 3.892028 3.377556 2.122217 1.074227 2.670733 12 H 2.643353 2.720932 2.126042 1.070875 2.384707 13 H 3.640010 3.939063 3.463481 2.461698 1.073607 14 H 3.594421 3.396064 2.873485 2.491878 1.070953 15 H 2.491181 3.490888 3.932557 3.575560 2.122704 16 H 2.476290 2.920773 3.473261 3.634309 2.125155 6 7 8 9 10 6 C 0.000000 7 H 3.517002 0.000000 8 H 3.964689 2.412695 0.000000 9 H 2.385792 3.049893 3.789453 0.000000 10 H 2.678719 2.426006 4.225589 1.805032 0.000000 11 H 3.733304 4.224806 2.430332 3.691712 4.955625 12 H 2.896450 3.780448 3.049640 2.082954 3.678586 13 H 2.125373 4.840653 4.167553 3.317009 4.446005 14 H 2.122166 4.003843 3.224664 3.790873 4.353489 15 H 1.073901 4.222939 4.851310 2.341992 2.748138 16 H 1.070694 3.284173 4.115404 3.019304 2.640845 11 12 13 14 15 11 H 0.000000 12 H 1.805432 0.000000 13 H 2.680776 2.360966 0.000000 14 H 2.693519 3.046563 1.810650 0.000000 15 H 4.374896 3.196527 2.441872 3.043245 0.000000 16 H 4.413339 3.768199 3.038500 2.445284 1.810226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432609 1.417957 0.482202 2 6 0 1.293286 0.692768 -0.298944 3 6 0 1.293630 -0.701302 -0.282972 4 6 0 0.423217 -1.404721 0.506217 5 6 0 -1.519978 -0.690705 -0.253414 6 6 0 -1.539832 0.683926 -0.207737 7 1 0 1.827629 1.192474 -1.085741 8 1 0 1.833346 -1.220000 -1.053611 9 1 0 0.135112 1.064077 1.448178 10 1 0 0.363553 2.482619 0.355616 11 1 0 0.354484 -2.472667 0.412781 12 1 0 0.111059 -1.018727 1.455079 13 1 0 -2.034135 -1.258715 0.498675 14 1 0 -1.388234 -1.190341 -1.191469 15 1 0 -2.044513 1.181058 0.599369 16 1 0 -1.455895 1.252681 -1.110986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4492430 3.6229431 2.3557691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5893712684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603121634 A.U. after 12 cycles Convg = 0.9192D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240633 -0.000227628 -0.000177438 2 6 -0.000247586 -0.000279733 -0.000353810 3 6 -0.000403115 -0.000011668 0.000173342 4 6 0.000670545 -0.000178191 -0.000274411 5 6 0.000099163 0.000040168 0.000139655 6 6 -0.000349829 0.000246364 -0.000084597 7 1 -0.000102467 0.000055523 -0.000035784 8 1 0.000017939 0.000095816 0.000051553 9 1 0.000100417 0.000072928 0.000269966 10 1 0.000116337 0.000171933 -0.000049703 11 1 -0.000063239 0.000194706 0.000150806 12 1 0.000226688 0.000001997 0.000165661 13 1 0.000002839 -0.000348026 -0.000074924 14 1 0.000345554 0.000220028 -0.000151320 15 1 -0.000126809 0.000130399 -0.000015011 16 1 -0.000045806 -0.000184616 0.000266014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670545 RMS 0.000211077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000677142 RMS 0.000114352 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 16 17 18 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04644 0.00170 0.01028 0.01761 0.01875 Eigenvalues --- 0.02157 0.02271 0.02488 0.04162 0.04325 Eigenvalues --- 0.04603 0.05310 0.05593 0.05871 0.06529 Eigenvalues --- 0.06601 0.07177 0.07583 0.07788 0.08257 Eigenvalues --- 0.09071 0.09632 0.10038 0.13917 0.15403 Eigenvalues --- 0.15849 0.16540 0.19246 0.30923 0.32916 Eigenvalues --- 0.34505 0.36020 0.36023 0.36249 0.36263 Eigenvalues --- 0.37206 0.37228 0.37239 0.37579 0.39222 Eigenvalues --- 0.47797 0.494721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D17 D2 D13 1 0.50650 0.40440 0.20206 -0.19977 0.19748 D1 R16 R11 D31 A32 1 -0.18834 0.18050 0.17911 -0.17146 0.17129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03379 -0.09196 0.00007 -0.04644 2 R2 -0.01430 -0.00717 -0.00055 0.00170 3 R3 -0.00843 -0.00113 -0.00021 0.01028 4 R4 -0.05212 0.11206 -0.00010 0.01761 5 R5 -0.01113 0.00147 0.00005 0.01875 6 R6 0.03996 -0.09904 -0.00012 0.02157 7 R7 -0.01114 0.00066 0.00013 0.02271 8 R8 0.00321 0.40440 -0.00005 0.02488 9 R9 -0.00853 -0.00168 0.00012 0.04162 10 R10 -0.00916 -0.00972 -0.00002 0.04325 11 R11 0.25598 0.17911 0.00014 0.04603 12 R12 0.02145 -0.11175 0.00002 0.05310 13 R13 0.28637 0.09475 -0.00007 0.05593 14 R14 0.00227 0.00135 -0.00007 0.05871 15 R15 0.00243 -0.00547 -0.00002 0.06529 16 R16 0.20502 0.18050 -0.00013 0.06601 17 R17 0.00246 -0.00173 -0.00001 0.07177 18 R18 0.00044 -0.00173 -0.00005 0.07583 19 R19 -0.07197 0.50650 0.00004 0.07788 20 A1 -0.05966 0.02900 -0.00006 0.08257 21 A2 -0.01059 0.02966 0.00008 0.09071 22 A3 -0.00303 0.02381 -0.00004 0.09632 23 A4 -0.04321 0.02593 -0.00002 0.10038 24 A5 0.00608 -0.00774 -0.00017 0.13917 25 A6 0.02252 -0.01992 -0.00006 0.15403 26 A7 -0.03718 0.02214 -0.00009 0.15849 27 A8 0.01903 -0.01931 -0.00008 0.16540 28 A9 0.00271 -0.00322 0.00019 0.19246 29 A10 0.07998 -0.01716 0.00007 0.30923 30 A11 -0.01445 0.02996 0.00003 0.32916 31 A12 -0.04673 0.02276 -0.00029 0.34505 32 A13 0.07540 -0.00595 0.00000 0.36020 33 A14 -0.06734 -0.02283 0.00010 0.36023 34 A15 -0.00922 0.02128 0.00005 0.36249 35 A16 -0.04134 -0.00794 0.00000 0.36263 36 A17 0.12858 -0.15773 0.00010 0.37206 37 A18 -0.04409 0.01690 0.00003 0.37228 38 A19 0.07066 -0.05181 0.00003 0.37239 39 A20 -0.05468 0.02691 0.00046 0.37579 40 A21 -0.00704 0.03699 0.00038 0.39222 41 A22 -0.01415 0.03244 -0.00012 0.47797 42 A23 0.11257 -0.03281 0.00068 0.49472 43 A24 0.11524 -0.11992 0.000001000.00000 44 A25 -0.05321 -0.01205 0.000001000.00000 45 A26 0.01254 -0.01728 0.000001000.00000 46 A27 -0.02965 0.03975 0.000001000.00000 47 A28 0.01415 0.01263 0.000001000.00000 48 A29 0.06570 -0.00653 0.000001000.00000 49 A30 0.08385 -0.10747 0.000001000.00000 50 A31 -0.06541 0.01406 0.000001000.00000 51 A32 -0.12599 0.17129 0.000001000.00000 52 A33 0.10811 -0.02839 0.000001000.00000 53 A34 0.14669 -0.14399 0.000001000.00000 54 A35 -0.08635 -0.02568 0.000001000.00000 55 A36 0.15375 -0.14089 0.000001000.00000 56 A37 0.14080 -0.10258 0.000001000.00000 57 A38 -0.00695 -0.03381 0.000001000.00000 58 A39 0.06785 -0.03094 0.000001000.00000 59 A40 0.11672 -0.08565 0.000001000.00000 60 D1 0.25030 -0.18834 0.000001000.00000 61 D2 0.17962 -0.19977 0.000001000.00000 62 D3 0.05955 0.03151 0.000001000.00000 63 D4 -0.01113 0.02008 0.000001000.00000 64 D5 -0.21099 0.11767 0.000001000.00000 65 D6 -0.02880 -0.09265 0.000001000.00000 66 D7 0.00907 -0.01030 0.000001000.00000 67 D8 -0.06635 -0.01281 0.000001000.00000 68 D9 0.08130 -0.00044 0.000001000.00000 69 D10 0.00588 -0.00295 0.000001000.00000 70 D11 -0.02317 0.02536 0.000001000.00000 71 D12 -0.05654 -0.00144 0.000001000.00000 72 D13 -0.24302 0.19748 0.000001000.00000 73 D14 -0.05213 0.01057 0.000001000.00000 74 D15 0.05066 0.02994 0.000001000.00000 75 D16 0.01729 0.00314 0.000001000.00000 76 D17 -0.16919 0.20206 0.000001000.00000 77 D18 0.02170 0.01515 0.000001000.00000 78 D19 -0.05724 0.01184 0.000001000.00000 79 D20 -0.06871 -0.01067 0.000001000.00000 80 D21 -0.04825 -0.00447 0.000001000.00000 81 D22 -0.05972 -0.02698 0.000001000.00000 82 D23 0.07875 0.01557 0.000001000.00000 83 D24 -0.00209 0.03026 0.000001000.00000 84 D25 0.21232 -0.13555 0.000001000.00000 85 D26 0.03522 0.00239 0.000001000.00000 86 D27 -0.04561 0.01708 0.000001000.00000 87 D28 0.16879 -0.14873 0.000001000.00000 88 D29 0.13437 -0.02033 0.000001000.00000 89 D30 0.05354 -0.00565 0.000001000.00000 90 D31 0.26795 -0.17146 0.000001000.00000 91 D32 -0.06117 0.11675 0.000001000.00000 92 D33 -0.14200 0.13143 0.000001000.00000 93 D34 0.07241 -0.03438 0.000001000.00000 94 D35 -0.02865 -0.02422 0.000001000.00000 95 D36 -0.05885 0.02051 0.000001000.00000 96 D37 -0.11294 0.04481 0.000001000.00000 97 D38 0.02418 -0.00670 0.000001000.00000 98 D39 -0.04650 -0.01813 0.000001000.00000 99 D40 -0.05345 -0.00590 0.000001000.00000 100 D41 -0.05827 0.01539 0.000001000.00000 101 D42 -0.11656 0.02482 0.000001000.00000 102 D43 -0.02578 -0.00568 0.000001000.00000 103 D44 -0.03059 0.01560 0.000001000.00000 104 D45 -0.08889 0.02503 0.000001000.00000 105 D46 -0.05426 0.00362 0.000001000.00000 106 D47 -0.05908 0.02490 0.000001000.00000 107 D48 -0.11737 0.03433 0.000001000.00000 108 D49 -0.02331 0.00716 0.000001000.00000 109 D50 -0.01432 -0.00915 0.000001000.00000 110 D51 -0.07255 0.00754 0.000001000.00000 111 D52 -0.08402 -0.01497 0.000001000.00000 112 D53 -0.03863 0.00286 0.000001000.00000 113 D54 0.06356 -0.01142 0.000001000.00000 114 D55 0.11919 -0.04732 0.000001000.00000 115 D56 -0.07635 0.08976 0.000001000.00000 RFO step: Lambda0=1.208063062D-07 Lambda=-1.73264588D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02524826 RMS(Int)= 0.00047742 Iteration 2 RMS(Cart)= 0.00051692 RMS(Int)= 0.00021968 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58889 -0.00012 0.00000 -0.00014 -0.00014 2.58876 R2 2.02372 -0.00008 0.00000 0.00030 0.00049 2.02421 R3 2.03029 -0.00004 0.00000 -0.00026 -0.00026 2.03003 R4 2.63458 0.00043 0.00000 0.00208 0.00219 2.63677 R5 2.03027 0.00008 0.00000 0.00058 0.00058 2.03085 R6 2.58778 0.00068 0.00000 0.00428 0.00439 2.59217 R7 2.03023 0.00005 0.00000 0.00048 0.00048 2.03070 R8 4.16721 -0.00001 0.00000 0.01019 0.00970 4.17691 R9 2.02999 0.00006 0.00000 0.00024 0.00024 2.03024 R10 2.02366 -0.00011 0.00000 -0.00033 -0.00011 2.02355 R11 4.70897 0.00002 0.00000 -0.01480 -0.01460 4.69436 R12 2.59938 0.00037 0.00000 0.00222 0.00211 2.60149 R13 4.50644 0.00006 0.00000 0.00148 0.00150 4.50794 R14 2.02882 0.00005 0.00000 0.00035 0.00035 2.02918 R15 2.02381 -0.00010 0.00000 -0.00040 -0.00019 2.02362 R16 4.50849 -0.00003 0.00000 0.00346 0.00342 4.51192 R17 2.02938 -0.00002 0.00000 -0.00024 -0.00024 2.02914 R18 2.02332 0.00002 0.00000 0.00036 0.00036 2.02368 R19 4.18537 0.00008 0.00000 -0.01798 -0.01805 4.16731 A1 2.11055 0.00001 0.00000 -0.00287 -0.00278 2.10777 A2 2.09180 0.00001 0.00000 0.00094 0.00100 2.09280 A3 1.99971 0.00003 0.00000 0.00092 0.00083 2.00054 A4 2.12108 0.00003 0.00000 -0.00112 -0.00130 2.11978 A5 2.07581 -0.00011 0.00000 -0.00172 -0.00168 2.07413 A6 2.06389 0.00005 0.00000 0.00075 0.00078 2.06467 A7 2.11775 0.00006 0.00000 0.00278 0.00275 2.12049 A8 2.06539 -0.00001 0.00000 -0.00049 -0.00053 2.06486 A9 2.07682 -0.00006 0.00000 -0.00129 -0.00126 2.07556 A10 1.76732 -0.00013 0.00000 0.00363 0.00330 1.77062 A11 2.09579 0.00009 0.00000 -0.00001 0.00005 2.09585 A12 2.10688 -0.00003 0.00000 0.00238 0.00243 2.10931 A13 1.59603 -0.00004 0.00000 0.02399 0.02398 1.62002 A14 1.80858 -0.00003 0.00000 -0.00739 -0.00734 1.80124 A15 2.00067 -0.00002 0.00000 0.00086 0.00075 2.00143 A16 1.55055 -0.00006 0.00000 -0.02719 -0.02690 1.52365 A17 1.93987 0.00002 0.00000 -0.00662 -0.00717 1.93270 A18 1.90166 0.00005 0.00000 0.00329 0.00263 1.90429 A19 1.58019 -0.00010 0.00000 0.00726 0.00736 1.58755 A20 1.69466 0.00013 0.00000 0.02574 0.02539 1.72005 A21 2.09272 0.00008 0.00000 -0.00133 -0.00128 2.09143 A22 2.09104 -0.00003 0.00000 0.00317 0.00328 2.09432 A23 1.32110 -0.00012 0.00000 -0.01404 -0.01358 1.30753 A24 2.07056 0.00000 0.00000 -0.01837 -0.01873 2.05184 A25 2.01051 -0.00005 0.00000 -0.00082 -0.00086 2.00965 A26 1.74381 0.00005 0.00000 -0.02092 -0.02130 1.72251 A27 2.08789 -0.00002 0.00000 -0.00019 -0.00013 2.08776 A28 2.09637 0.00000 0.00000 -0.00255 -0.00253 2.09384 A29 1.30210 -0.00001 0.00000 0.00338 0.00372 1.30582 A30 2.03292 -0.00005 0.00000 0.02558 0.02558 2.05850 A31 2.00972 0.00002 0.00000 -0.00001 -0.00003 2.00968 A32 1.18275 0.00006 0.00000 -0.01045 -0.01048 1.17227 A33 1.77873 -0.00001 0.00000 -0.00287 -0.00319 1.77554 A34 1.49480 -0.00004 0.00000 0.01037 0.01037 1.50516 A35 1.80748 -0.00006 0.00000 -0.00474 -0.00457 1.80291 A36 1.50239 0.00006 0.00000 -0.00402 -0.00382 1.49858 A37 1.61308 0.00004 0.00000 -0.01331 -0.01297 1.60011 A38 1.90572 0.00009 0.00000 0.00152 0.00085 1.90656 A39 1.60178 -0.00006 0.00000 -0.01435 -0.01436 1.58742 A40 1.58773 -0.00004 0.00000 0.01910 0.01961 1.60734 D1 0.58543 0.00006 0.00000 0.00889 0.00901 0.59444 D2 -2.78602 -0.00006 0.00000 -0.00158 -0.00168 -2.78770 D3 -3.00077 0.00018 0.00000 0.00650 0.00679 -2.99398 D4 -0.08903 0.00006 0.00000 -0.00397 -0.00391 -0.09294 D5 -1.76779 0.00003 0.00000 -0.00271 -0.00232 -1.77011 D6 1.79646 -0.00008 0.00000 -0.00051 -0.00030 1.79616 D7 0.01107 -0.00010 0.00000 -0.01790 -0.01804 -0.00697 D8 2.92041 -0.00013 0.00000 -0.01316 -0.01345 2.90696 D9 -2.90218 0.00005 0.00000 -0.00719 -0.00710 -2.90927 D10 0.00715 0.00001 0.00000 -0.00245 -0.00250 0.00466 D11 1.03246 0.00000 0.00000 -0.00337 -0.00343 1.02903 D12 3.00701 -0.00009 0.00000 -0.00998 -0.01019 2.99682 D13 -0.57556 0.00001 0.00000 -0.00132 -0.00144 -0.57701 D14 1.44499 0.00000 0.00000 0.00756 0.00703 1.45202 D15 -1.87539 0.00002 0.00000 -0.00824 -0.00816 -1.88355 D16 0.09916 -0.00006 0.00000 -0.01485 -0.01492 0.08424 D17 2.79977 0.00004 0.00000 -0.00620 -0.00617 2.79360 D18 -1.46286 0.00003 0.00000 0.00268 0.00230 -1.46056 D19 -0.93814 0.00020 0.00000 0.05569 0.05563 -0.88251 D20 -3.06799 0.00014 0.00000 0.05339 0.05336 -3.01463 D21 -3.12044 0.00016 0.00000 0.05717 0.05718 -3.06326 D22 1.03290 0.00010 0.00000 0.05487 0.05490 1.08779 D23 -0.38894 -0.00001 0.00000 -0.05091 -0.05049 -0.43943 D24 -1.74750 -0.00002 0.00000 -0.04341 -0.04314 -1.79064 D25 1.85645 -0.00004 0.00000 -0.03670 -0.03661 1.81984 D26 0.03898 0.00000 0.00000 -0.03856 -0.03866 0.00032 D27 -1.31959 -0.00001 0.00000 -0.03107 -0.03130 -1.35089 D28 2.28437 -0.00003 0.00000 -0.02436 -0.02478 2.25959 D29 1.39241 -0.00007 0.00000 -0.04030 -0.04017 1.35224 D30 0.03384 -0.00008 0.00000 -0.03281 -0.03281 0.00103 D31 -2.64539 -0.00009 0.00000 -0.02610 -0.02629 -2.67168 D32 -2.21064 -0.00008 0.00000 -0.03801 -0.03761 -2.24826 D33 2.71398 -0.00009 0.00000 -0.03051 -0.03026 2.68372 D34 0.03475 -0.00011 0.00000 -0.02380 -0.02373 0.01102 D35 1.97834 0.00012 0.00000 0.04744 0.04715 2.02549 D36 -2.24203 0.00009 0.00000 0.05198 0.05189 -2.19014 D37 -0.30802 0.00011 0.00000 0.05073 0.05102 -0.25699 D38 -1.02131 0.00011 0.00000 -0.00103 -0.00072 -1.02203 D39 1.89043 -0.00001 0.00000 -0.01149 -0.01141 1.87901 D40 0.82823 0.00010 0.00000 0.05319 0.05326 0.88149 D41 2.96292 0.00008 0.00000 0.04718 0.04720 3.01013 D42 -1.30967 0.00010 0.00000 0.04749 0.04734 -1.26232 D43 -1.27855 0.00009 0.00000 0.05415 0.05415 -1.22440 D44 0.85614 0.00008 0.00000 0.04815 0.04809 0.90423 D45 2.86673 0.00009 0.00000 0.04846 0.04823 2.91497 D46 3.01064 0.00008 0.00000 0.05094 0.05104 3.06168 D47 -1.13785 0.00006 0.00000 0.04493 0.04498 -1.09287 D48 0.87274 0.00008 0.00000 0.04525 0.04513 0.91787 D49 1.20380 0.00019 0.00000 0.05425 0.05429 1.25809 D50 -0.97849 0.00016 0.00000 0.05573 0.05583 -0.92267 D51 1.16596 0.00017 0.00000 0.05748 0.05751 1.22346 D52 -0.96389 0.00011 0.00000 0.05519 0.05523 -0.90866 D53 -2.97528 0.00017 0.00000 0.05604 0.05616 -2.91912 D54 0.06120 -0.00004 0.00000 -0.06046 -0.06060 0.00060 D55 1.84255 -0.00009 0.00000 -0.04986 -0.05027 1.79227 D56 -1.76050 -0.00011 0.00000 -0.04756 -0.04772 -1.80822 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.107578 0.001800 NO RMS Displacement 0.025248 0.001200 NO Predicted change in Energy=-9.303596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104289 0.024038 0.101071 2 6 0 -0.024995 -0.185933 1.448607 3 6 0 1.087038 -0.215568 2.290877 4 6 0 2.358454 -0.043870 1.805462 5 6 0 2.207273 1.956381 0.877194 6 6 0 1.109202 1.986277 0.047428 7 1 0 -0.999716 -0.107260 1.894328 8 1 0 0.924300 -0.162943 3.351780 9 1 0 0.955701 -0.347616 -0.432190 10 1 0 -0.770333 0.177718 -0.503427 11 1 0 3.184307 0.062442 2.484361 12 1 0 2.624916 -0.391770 0.828417 13 1 0 3.190837 1.856135 0.458164 14 1 0 2.167314 2.432734 1.835429 15 1 0 1.244489 1.908014 -1.014911 16 1 0 0.218823 2.494681 0.356540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369911 0.000000 3 C 2.412148 1.395319 0.000000 4 C 2.826804 2.414199 1.371717 0.000000 5 C 2.959536 3.146274 2.823258 2.210326 0.000000 6 C 2.205246 2.822800 3.143513 2.961893 1.376649 7 H 2.109938 1.074681 2.126858 3.359944 3.946891 8 H 3.357751 2.126913 1.074602 2.112363 3.501590 9 H 1.071166 2.127276 2.729429 2.658395 2.930754 10 H 1.074243 2.120897 3.378259 3.894788 3.733081 11 H 3.894619 3.381433 2.124443 1.074355 2.669192 12 H 2.656218 2.729292 2.129532 1.070818 2.385502 13 H 3.607058 3.936063 3.475163 2.473477 1.073794 14 H 3.614676 3.437043 2.896193 2.484150 1.070852 15 H 2.468772 3.473488 3.932254 3.606282 2.123523 16 H 2.486455 2.904780 3.441062 3.622380 2.124801 6 7 8 9 10 6 C 0.000000 7 H 3.498781 0.000000 8 H 3.946147 2.414354 0.000000 9 H 2.387604 3.048625 3.788604 0.000000 10 H 2.665892 2.425501 4.224979 1.805615 0.000000 11 H 3.734413 4.228827 2.431223 3.693386 4.957755 12 H 2.926165 3.788809 3.051527 2.092214 3.691320 13 H 2.125757 4.845433 4.193671 3.262680 4.408243 14 H 2.125057 4.060186 3.252990 3.786878 4.380081 15 H 1.073774 4.190639 4.843488 2.347515 2.704635 16 H 1.070887 3.258792 4.065972 3.040352 2.662009 11 12 13 14 15 11 H 0.000000 12 H 1.805927 0.000000 13 H 2.706077 2.347430 0.000000 14 H 2.659638 3.033363 1.810228 0.000000 15 H 4.406124 3.254603 2.441497 3.041606 0.000000 16 H 4.386058 3.787288 3.041535 2.446950 1.810261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425524 -1.412441 0.493513 2 6 0 -1.294363 -0.698616 -0.288937 3 6 0 -1.293455 0.696699 -0.291779 4 6 0 -0.428386 1.414362 0.494493 5 6 0 1.529138 0.688297 -0.231089 6 6 0 1.527800 -0.688351 -0.229899 7 1 0 -1.828657 -1.209302 -1.069110 8 1 0 -1.830621 1.205050 -1.071394 9 1 0 -0.126089 -1.046129 1.454529 10 1 0 -0.352319 -2.477940 0.377969 11 1 0 -0.353180 2.479815 0.378773 12 1 0 -0.122681 1.046082 1.452390 13 1 0 2.037030 1.222619 0.549667 14 1 0 1.421305 1.222958 -1.152627 15 1 0 2.034906 -1.218874 0.553925 16 1 0 1.429050 -1.223980 -1.151934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410515 3.6269545 2.3545739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5181563526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603193725 A.U. after 14 cycles Convg = 0.4143D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422491 0.000085506 -0.000798166 2 6 0.000812350 0.000669538 0.001613275 3 6 0.000492921 -0.000850446 -0.000963088 4 6 -0.001515358 0.001079779 -0.000034793 5 6 -0.000197123 -0.000623409 0.000469284 6 6 0.000398707 -0.000277287 -0.000264513 7 1 0.000215997 -0.000052727 0.000142542 8 1 0.000001462 0.000136186 -0.000145636 9 1 -0.000026004 0.000349777 0.000067233 10 1 -0.000055232 -0.000146692 -0.000082910 11 1 -0.000217137 -0.000347383 0.000135488 12 1 -0.000078320 -0.000227241 0.000094629 13 1 -0.000114384 0.000008361 -0.000108393 14 1 -0.000011557 0.000257325 -0.000173293 15 1 -0.000034486 0.000245813 -0.000072706 16 1 -0.000094324 -0.000307098 0.000121048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613275 RMS 0.000493118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001462218 RMS 0.000238058 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04493 0.00178 0.00858 0.01713 0.01844 Eigenvalues --- 0.01980 0.02263 0.02639 0.03909 0.04183 Eigenvalues --- 0.04628 0.05237 0.05369 0.05875 0.06515 Eigenvalues --- 0.06666 0.06943 0.07209 0.07742 0.08179 Eigenvalues --- 0.08700 0.09146 0.10037 0.13892 0.15390 Eigenvalues --- 0.15851 0.16375 0.19248 0.30948 0.32913 Eigenvalues --- 0.34483 0.36020 0.36026 0.36248 0.36264 Eigenvalues --- 0.37210 0.37228 0.37239 0.37789 0.39021 Eigenvalues --- 0.48122 0.499591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D13 D2 D17 1 0.52973 0.36892 0.21026 -0.20152 0.20048 A32 D1 R16 D31 D33 1 0.18482 -0.18271 0.17554 -0.16611 0.15809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03478 -0.09223 -0.00046 -0.04493 2 R2 -0.01355 -0.00848 -0.00002 0.00178 3 R3 -0.00881 -0.00119 0.00002 0.00858 4 R4 -0.05361 0.11312 -0.00007 0.01713 5 R5 -0.01131 0.00147 -0.00026 0.01844 6 R6 0.04080 -0.08907 -0.00038 0.01980 7 R7 -0.01137 0.00131 0.00017 0.02263 8 R8 0.01087 0.36892 0.00036 0.02639 9 R9 -0.00873 -0.00076 -0.00001 0.03909 10 R10 -0.01000 -0.00952 -0.00018 0.04183 11 R11 0.26295 0.14142 -0.00005 0.04628 12 R12 0.02238 -0.10537 0.00004 0.05237 13 R13 0.29834 0.06331 0.00013 0.05369 14 R14 0.00250 0.00127 -0.00006 0.05875 15 R15 0.00164 -0.00570 0.00002 0.06515 16 R16 0.21484 0.17554 0.00010 0.06666 17 R17 0.00249 -0.00208 0.00022 0.06943 18 R18 0.00058 -0.00196 0.00005 0.07209 19 R19 -0.07718 0.52973 -0.00003 0.07742 20 A1 -0.06268 0.02762 0.00014 0.08179 21 A2 -0.01096 0.03093 0.00005 0.08700 22 A3 -0.00243 0.02546 0.00007 0.09146 23 A4 -0.04451 0.02527 0.00003 0.10037 24 A5 0.00484 -0.00961 0.00018 0.13892 25 A6 0.02285 -0.01901 -0.00005 0.15390 26 A7 -0.03882 0.01794 0.00018 0.15851 27 A8 0.02026 -0.01406 0.00010 0.16375 28 A9 0.00314 -0.00158 -0.00025 0.19248 29 A10 0.08505 -0.01086 -0.00019 0.30948 30 A11 -0.01374 0.03193 -0.00006 0.32913 31 A12 -0.04792 0.02194 0.00036 0.34483 32 A13 0.08596 -0.00586 0.00000 0.36020 33 A14 -0.07317 -0.03728 -0.00015 0.36026 34 A15 -0.00831 0.02173 -0.00006 0.36248 35 A16 -0.05241 -0.02000 -0.00003 0.36264 36 A17 0.13008 -0.15295 -0.00023 0.37210 37 A18 -0.04330 0.01732 -0.00002 0.37228 38 A19 0.07384 -0.05238 -0.00007 0.37239 39 A20 -0.04802 0.02326 -0.00140 0.37789 40 A21 -0.00702 0.03763 -0.00039 0.39021 41 A22 -0.01343 0.02749 0.00060 0.48122 42 A23 0.11079 -0.03312 -0.00171 0.49959 43 A24 0.11259 -0.11747 0.000001000.00000 44 A25 -0.05514 -0.00667 0.000001000.00000 45 A26 0.00547 -0.01876 0.000001000.00000 46 A27 -0.02920 0.04091 0.000001000.00000 47 A28 0.01167 0.01464 0.000001000.00000 48 A29 0.07000 -0.01961 0.000001000.00000 49 A30 0.09461 -0.10762 0.000001000.00000 50 A31 -0.06753 0.01833 0.000001000.00000 51 A32 -0.13288 0.18482 0.000001000.00000 52 A33 0.11119 -0.02447 0.000001000.00000 53 A34 0.15497 -0.15804 0.000001000.00000 54 A35 -0.09173 -0.01915 0.000001000.00000 55 A36 0.15638 -0.14060 0.000001000.00000 56 A37 0.14024 -0.10495 0.000001000.00000 57 A38 -0.00718 -0.03652 0.000001000.00000 58 A39 0.06581 -0.04230 0.000001000.00000 59 A40 0.12490 -0.08511 0.000001000.00000 60 D1 0.25963 -0.18271 0.000001000.00000 61 D2 0.18207 -0.20152 0.000001000.00000 62 D3 0.06318 0.04004 0.000001000.00000 63 D4 -0.01439 0.02123 0.000001000.00000 64 D5 -0.21827 0.12093 0.000001000.00000 65 D6 -0.03052 -0.09205 0.000001000.00000 66 D7 0.00241 -0.02546 0.000001000.00000 67 D8 -0.07458 -0.01420 0.000001000.00000 68 D9 0.08190 -0.00796 0.000001000.00000 69 D10 0.00491 0.00331 0.000001000.00000 70 D11 -0.02421 0.04182 0.000001000.00000 71 D12 -0.06100 0.00243 0.000001000.00000 72 D13 -0.25043 0.21026 0.000001000.00000 73 D14 -0.04963 0.02786 0.000001000.00000 74 D15 0.05112 0.03205 0.000001000.00000 75 D16 0.01433 -0.00734 0.000001000.00000 76 D17 -0.17511 0.20048 0.000001000.00000 77 D18 0.02570 0.01809 0.000001000.00000 78 D19 -0.03891 0.00812 0.000001000.00000 79 D20 -0.05201 -0.01483 0.000001000.00000 80 D21 -0.03001 -0.00724 0.000001000.00000 81 D22 -0.04311 -0.03018 0.000001000.00000 82 D23 0.06372 0.01994 0.000001000.00000 83 D24 -0.01895 0.05157 0.000001000.00000 84 D25 0.20273 -0.13036 0.000001000.00000 85 D26 0.02288 0.00850 0.000001000.00000 86 D27 -0.05980 0.04013 0.000001000.00000 87 D28 0.16188 -0.14180 0.000001000.00000 88 D29 0.12383 -0.01581 0.000001000.00000 89 D30 0.04116 0.01582 0.000001000.00000 90 D31 0.26283 -0.16611 0.000001000.00000 91 D32 -0.07651 0.12646 0.000001000.00000 92 D33 -0.15919 0.15809 0.000001000.00000 93 D34 0.06249 -0.02384 0.000001000.00000 94 D35 -0.01099 -0.02483 0.000001000.00000 95 D36 -0.04062 0.02128 0.000001000.00000 96 D37 -0.09321 0.04257 0.000001000.00000 97 D38 0.02305 0.01326 0.000001000.00000 98 D39 -0.05452 -0.00555 0.000001000.00000 99 D40 -0.03315 -0.01116 0.000001000.00000 100 D41 -0.03879 0.00673 0.000001000.00000 101 D42 -0.09879 0.02001 0.000001000.00000 102 D43 -0.00563 -0.00627 0.000001000.00000 103 D44 -0.01127 0.01163 0.000001000.00000 104 D45 -0.07127 0.02491 0.000001000.00000 105 D46 -0.03551 0.00454 0.000001000.00000 106 D47 -0.04115 0.02244 0.000001000.00000 107 D48 -0.10114 0.03572 0.000001000.00000 108 D49 -0.00432 -0.00265 0.000001000.00000 109 D50 0.00457 -0.01800 0.000001000.00000 110 D51 -0.05466 0.00305 0.000001000.00000 111 D52 -0.06776 -0.01990 0.000001000.00000 112 D53 -0.02007 -0.00772 0.000001000.00000 113 D54 0.04430 -0.00553 0.000001000.00000 114 D55 0.10441 -0.04128 0.000001000.00000 115 D56 -0.09594 0.10099 0.000001000.00000 RFO step: Lambda0=4.638264027D-06 Lambda=-3.37366642D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198915 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58876 0.00081 0.00000 0.00026 0.00026 2.58901 R2 2.02421 -0.00015 0.00000 -0.00067 -0.00067 2.02354 R3 2.03003 0.00007 0.00000 0.00013 0.00013 2.03015 R4 2.63677 -0.00137 0.00000 -0.00175 -0.00175 2.63502 R5 2.03085 -0.00014 0.00000 -0.00040 -0.00040 2.03045 R6 2.59217 -0.00146 0.00000 -0.00340 -0.00339 2.58878 R7 2.03070 -0.00014 0.00000 -0.00025 -0.00025 2.03045 R8 4.17691 -0.00018 0.00000 0.00018 0.00018 4.17709 R9 2.03024 -0.00012 0.00000 -0.00013 -0.00013 2.03011 R10 2.02355 0.00004 0.00000 -0.00006 -0.00006 2.02349 R11 4.69436 -0.00005 0.00000 0.00300 0.00300 4.69736 R12 2.60149 -0.00036 0.00000 -0.00156 -0.00156 2.59993 R13 4.50794 -0.00007 0.00000 0.00081 0.00081 4.50876 R14 2.02918 -0.00006 0.00000 -0.00007 -0.00007 2.02910 R15 2.02362 -0.00001 0.00000 -0.00011 -0.00011 2.02350 R16 4.51192 -0.00021 0.00000 -0.00430 -0.00430 4.50762 R17 2.02914 0.00005 0.00000 0.00002 0.00002 2.02916 R18 2.02368 -0.00003 0.00000 -0.00016 -0.00016 2.02352 R19 4.16731 -0.00031 0.00000 0.00676 0.00675 4.17406 A1 2.10777 -0.00009 0.00000 0.00124 0.00123 2.10899 A2 2.09280 0.00011 0.00000 0.00058 0.00058 2.09338 A3 2.00054 -0.00002 0.00000 0.00033 0.00033 2.00087 A4 2.11978 -0.00007 0.00000 0.00047 0.00046 2.12024 A5 2.07413 0.00027 0.00000 0.00131 0.00131 2.07544 A6 2.06467 -0.00015 0.00000 -0.00046 -0.00047 2.06421 A7 2.12049 0.00009 0.00000 -0.00017 -0.00018 2.12031 A8 2.06486 -0.00005 0.00000 -0.00070 -0.00071 2.06416 A9 2.07556 -0.00005 0.00000 -0.00020 -0.00021 2.07536 A10 1.77062 0.00028 0.00000 0.00236 0.00236 1.77297 A11 2.09585 -0.00033 0.00000 -0.00227 -0.00229 2.09356 A12 2.10931 0.00009 0.00000 -0.00029 -0.00030 2.10902 A13 1.62002 0.00019 0.00000 0.00268 0.00268 1.62270 A14 1.80124 0.00011 0.00000 0.00416 0.00417 1.80541 A15 2.00143 0.00007 0.00000 -0.00025 -0.00026 2.00117 A16 1.52365 0.00010 0.00000 0.00386 0.00387 1.52752 A17 1.93270 0.00005 0.00000 -0.00007 -0.00007 1.93263 A18 1.90429 -0.00008 0.00000 0.00047 0.00047 1.90475 A19 1.58755 0.00014 0.00000 0.00071 0.00071 1.58826 A20 1.72005 -0.00012 0.00000 0.00049 0.00049 1.72054 A21 2.09143 -0.00014 0.00000 -0.00152 -0.00152 2.08991 A22 2.09432 0.00002 0.00000 0.00000 -0.00001 2.09431 A23 1.30753 0.00011 0.00000 0.00023 0.00024 1.30776 A24 2.05184 0.00009 0.00000 0.00141 0.00141 2.05324 A25 2.00965 0.00007 0.00000 0.00036 0.00036 2.01001 A26 1.72251 -0.00014 0.00000 -0.00131 -0.00130 1.72120 A27 2.08776 0.00013 0.00000 0.00183 0.00183 2.08959 A28 2.09384 -0.00005 0.00000 0.00040 0.00039 2.09423 A29 1.30582 0.00008 0.00000 0.00191 0.00191 1.30774 A30 2.05850 0.00003 0.00000 -0.00479 -0.00480 2.05371 A31 2.00968 -0.00003 0.00000 0.00014 0.00014 2.00982 A32 1.17227 -0.00006 0.00000 0.00527 0.00527 1.17754 A33 1.77554 -0.00008 0.00000 -0.00197 -0.00197 1.77357 A34 1.50516 0.00007 0.00000 -0.00540 -0.00540 1.49976 A35 1.80291 0.00000 0.00000 0.00227 0.00227 1.80518 A36 1.49858 0.00005 0.00000 0.00036 0.00036 1.49894 A37 1.60011 0.00007 0.00000 0.00160 0.00160 1.60171 A38 1.90656 -0.00021 0.00000 -0.00136 -0.00136 1.90521 A39 1.58742 0.00007 0.00000 0.00126 0.00126 1.58868 A40 1.60734 0.00004 0.00000 -0.00521 -0.00521 1.60213 D1 0.59444 -0.00022 0.00000 -0.01156 -0.01157 0.58288 D2 -2.78770 -0.00004 0.00000 -0.00526 -0.00526 -2.79295 D3 -2.99398 -0.00023 0.00000 -0.00595 -0.00595 -2.99993 D4 -0.09294 -0.00004 0.00000 0.00036 0.00036 -0.09258 D5 -1.77011 0.00006 0.00000 0.00544 0.00544 -1.76467 D6 1.79616 0.00003 0.00000 0.00006 0.00006 1.79622 D7 -0.00697 0.00021 0.00000 0.00720 0.00720 0.00023 D8 2.90696 0.00011 0.00000 0.00174 0.00174 2.90870 D9 -2.90927 -0.00003 0.00000 0.00069 0.00069 -2.90858 D10 0.00466 -0.00013 0.00000 -0.00477 -0.00476 -0.00011 D11 1.02903 -0.00002 0.00000 -0.00356 -0.00356 1.02546 D12 2.99682 0.00017 0.00000 0.00225 0.00224 2.99906 D13 -0.57701 -0.00027 0.00000 -0.00535 -0.00535 -0.58236 D14 1.45202 -0.00004 0.00000 -0.00369 -0.00369 1.44833 D15 -1.88355 0.00008 0.00000 0.00199 0.00199 -1.88156 D16 0.08424 0.00027 0.00000 0.00780 0.00780 0.09204 D17 2.79360 -0.00017 0.00000 0.00020 0.00020 2.79381 D18 -1.46056 0.00006 0.00000 0.00186 0.00187 -1.45869 D19 -0.88251 -0.00020 0.00000 0.00021 0.00021 -0.88230 D20 -3.01463 -0.00009 0.00000 0.00145 0.00145 -3.01318 D21 -3.06326 -0.00001 0.00000 0.00000 0.00000 -3.06326 D22 1.08779 0.00010 0.00000 0.00125 0.00124 1.08904 D23 -0.43943 -0.00006 0.00000 -0.00017 -0.00017 -0.43960 D24 -1.79064 -0.00008 0.00000 -0.00171 -0.00171 -1.79235 D25 1.81984 -0.00018 0.00000 -0.00744 -0.00744 1.81240 D26 0.00032 -0.00007 0.00000 -0.00021 -0.00021 0.00011 D27 -1.35089 -0.00008 0.00000 -0.00175 -0.00175 -1.35264 D28 2.25959 -0.00019 0.00000 -0.00748 -0.00748 2.25211 D29 1.35224 -0.00001 0.00000 0.00029 0.00029 1.35253 D30 0.00103 -0.00002 0.00000 -0.00125 -0.00125 -0.00022 D31 -2.67168 -0.00012 0.00000 -0.00698 -0.00698 -2.67866 D32 -2.24826 -0.00010 0.00000 -0.00250 -0.00250 -2.25075 D33 2.68372 -0.00011 0.00000 -0.00404 -0.00404 2.67968 D34 0.01102 -0.00022 0.00000 -0.00977 -0.00977 0.00125 D35 2.02549 -0.00018 0.00000 -0.00052 -0.00052 2.02496 D36 -2.19014 0.00000 0.00000 0.00172 0.00172 -2.18842 D37 -0.25699 -0.00001 0.00000 0.00319 0.00318 -0.25381 D38 -1.02203 -0.00023 0.00000 -0.00425 -0.00425 -1.02628 D39 1.87901 -0.00005 0.00000 0.00206 0.00206 1.88107 D40 0.88149 -0.00018 0.00000 0.00014 0.00014 0.88163 D41 3.01013 -0.00006 0.00000 0.00233 0.00234 3.01246 D42 -1.26232 -0.00009 0.00000 0.00235 0.00235 -1.25998 D43 -1.22440 -0.00010 0.00000 0.00005 0.00005 -1.22435 D44 0.90423 0.00003 0.00000 0.00225 0.00225 0.90648 D45 2.91497 0.00000 0.00000 0.00226 0.00226 2.91722 D46 3.06168 -0.00010 0.00000 0.00087 0.00088 3.06256 D47 -1.09287 0.00003 0.00000 0.00307 0.00307 -1.08980 D48 0.91787 0.00000 0.00000 0.00308 0.00308 0.92095 D49 1.25809 -0.00017 0.00000 0.00101 0.00101 1.25910 D50 -0.92267 0.00002 0.00000 0.00081 0.00080 -0.92186 D51 1.22346 -0.00009 0.00000 0.00006 0.00006 1.22353 D52 -0.90866 0.00002 0.00000 0.00131 0.00131 -0.90736 D53 -2.91912 -0.00006 0.00000 0.00087 0.00087 -2.91826 D54 0.00060 -0.00006 0.00000 -0.00015 -0.00015 0.00045 D55 1.79227 -0.00001 0.00000 0.00031 0.00031 1.79258 D56 -1.80822 -0.00010 0.00000 -0.00248 -0.00248 -1.81070 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.008145 0.001800 NO RMS Displacement 0.001990 0.001200 NO Predicted change in Energy=-1.456523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104165 0.022660 0.101199 2 6 0 -0.024474 -0.184116 1.449428 3 6 0 1.087258 -0.216815 2.290446 4 6 0 2.356652 -0.043359 1.805433 5 6 0 2.207470 1.956919 0.876673 6 6 0 1.110674 1.988072 0.046635 7 1 0 -0.998530 -0.106581 1.896287 8 1 0 0.924641 -0.163042 3.351176 9 1 0 0.957806 -0.343873 -0.431333 10 1 0 -0.770548 0.173408 -0.504025 11 1 0 3.181649 0.058191 2.485991 12 1 0 2.623489 -0.391976 0.828784 13 1 0 3.190569 1.856007 0.456811 14 1 0 2.168079 2.435049 1.833979 15 1 0 1.244798 1.911464 -1.015983 16 1 0 0.218202 2.491452 0.357631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370046 0.000000 3 C 2.411768 1.394392 0.000000 4 C 2.825326 2.411703 1.369921 0.000000 5 C 2.960847 3.145418 2.824668 2.210421 0.000000 6 C 2.208820 2.823967 3.145912 2.961848 1.375825 7 H 2.110682 1.074466 2.125564 3.357006 3.946654 8 H 3.357085 2.125537 1.074469 2.110521 3.501864 9 H 1.070813 2.127830 2.727816 2.655221 2.926804 10 H 1.074310 2.121421 3.378281 3.893579 3.735750 11 H 3.893508 3.378225 2.121400 1.074287 2.672844 12 H 2.654864 2.727658 2.127708 1.070784 2.385932 13 H 3.607425 3.934958 3.476021 2.474225 1.073755 14 H 3.616889 3.437324 2.899813 2.485735 1.070792 15 H 2.473201 3.475739 3.935335 3.608038 2.123900 16 H 2.484693 2.899928 3.438858 3.618614 2.124222 6 7 8 9 10 6 C 0.000000 7 H 3.501075 0.000000 8 H 3.947390 2.412151 0.000000 9 H 2.385328 3.049815 3.786974 0.000000 10 H 2.671185 2.427317 4.224859 1.805566 0.000000 11 H 3.736821 4.224783 2.427257 3.690245 4.957149 12 H 2.926602 3.786824 3.049747 2.089189 3.689922 13 H 2.124064 4.844832 4.193846 3.257837 4.409625 14 H 2.124262 4.060933 3.255473 3.784019 4.383698 15 H 1.073786 4.193607 4.845426 2.347493 2.710085 16 H 1.070801 3.255407 4.062845 3.034559 2.663345 11 12 13 14 15 11 H 0.000000 12 H 1.805693 0.000000 13 H 2.711050 2.348057 0.000000 14 H 2.664938 3.034779 1.810350 0.000000 15 H 4.410196 3.257267 2.440947 3.041195 0.000000 16 H 4.385509 3.784383 3.041150 2.446386 1.810276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424818 1.413230 0.493793 2 6 0 1.292298 0.699603 -0.290580 3 6 0 1.295422 -0.694786 -0.290389 4 6 0 0.431084 -1.412089 0.493881 5 6 0 -1.528611 -0.690554 -0.230650 6 6 0 -1.530982 0.685269 -0.229949 7 1 0 1.826967 1.209596 -1.070653 8 1 0 1.832301 -1.202549 -1.070403 9 1 0 0.121461 1.044680 1.452326 10 1 0 0.351961 2.479023 0.380132 11 1 0 0.362362 -2.478115 0.380041 12 1 0 0.125464 -1.044505 1.452034 13 1 0 -2.035360 -1.224527 0.551034 14 1 0 -1.422063 -1.225217 -1.152267 15 1 0 -2.039844 1.216416 0.552329 16 1 0 -1.427423 1.221163 -1.151202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452558 3.6238022 2.3541847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5483441168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603208322 A.U. after 15 cycles Convg = 0.4287D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040720 -0.000030453 -0.000011032 2 6 -0.000015148 -0.000057732 -0.000020580 3 6 -0.000053426 0.000025442 0.000040066 4 6 0.000059923 0.000056117 -0.000043611 5 6 0.000072171 -0.000038499 0.000044771 6 6 -0.000005042 0.000051122 -0.000085039 7 1 -0.000002078 0.000019747 -0.000002406 8 1 -0.000003041 0.000010354 0.000005333 9 1 0.000016215 0.000013120 0.000039946 10 1 0.000013973 0.000011445 -0.000009674 11 1 0.000017418 -0.000010140 -0.000013811 12 1 -0.000015170 0.000005277 -0.000006215 13 1 0.000010130 -0.000009521 0.000013462 14 1 -0.000023131 -0.000010694 0.000008066 15 1 -0.000022960 -0.000001296 0.000000936 16 1 -0.000009114 -0.000034289 0.000039788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085039 RMS 0.000031410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074094 RMS 0.000012206 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04490 0.00163 0.01177 0.01665 0.01801 Eigenvalues --- 0.01983 0.02242 0.02638 0.03776 0.04190 Eigenvalues --- 0.04618 0.05149 0.05348 0.05869 0.06458 Eigenvalues --- 0.06584 0.06888 0.07198 0.07727 0.08163 Eigenvalues --- 0.08585 0.09112 0.10026 0.13866 0.15388 Eigenvalues --- 0.15854 0.16354 0.19258 0.30948 0.32919 Eigenvalues --- 0.34498 0.36020 0.36027 0.36248 0.36265 Eigenvalues --- 0.37212 0.37228 0.37239 0.37859 0.39101 Eigenvalues --- 0.48780 0.504201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R8 D13 D2 D17 1 0.52835 0.36579 0.20979 -0.20106 0.19934 A32 D1 R16 D31 D33 1 0.18320 -0.18318 0.17803 -0.16982 0.16082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03491 -0.09299 0.00000 -0.04490 2 R2 -0.01404 -0.00860 -0.00001 0.00163 3 R3 -0.00881 -0.00169 0.00000 0.01177 4 R4 -0.05460 0.11225 -0.00001 0.01665 5 R5 -0.01152 0.00155 -0.00002 0.01801 6 R6 0.03960 -0.08713 -0.00001 0.01983 7 R7 -0.01152 0.00145 -0.00001 0.02242 8 R8 0.01158 0.36579 0.00000 0.02638 9 R9 -0.00883 -0.00067 -0.00002 0.03776 10 R10 -0.01006 -0.00957 0.00001 0.04190 11 R11 0.26577 0.14038 0.00000 0.04618 12 R12 0.02193 -0.10357 0.00004 0.05149 13 R13 0.30054 0.06551 0.00000 0.05348 14 R14 0.00249 0.00137 0.00001 0.05869 15 R15 0.00170 -0.00567 -0.00003 0.06458 16 R16 0.21493 0.17803 -0.00002 0.06584 17 R17 0.00251 -0.00227 0.00002 0.06888 18 R18 0.00053 -0.00187 0.00001 0.07198 19 R19 -0.07464 0.52835 0.00001 0.07727 20 A1 -0.06133 0.02579 0.00001 0.08163 21 A2 -0.01075 0.03159 -0.00003 0.08585 22 A3 -0.00250 0.02540 0.00001 0.09112 23 A4 -0.04444 0.02345 0.00001 0.10026 24 A5 0.00546 -0.00848 0.00000 0.13866 25 A6 0.02295 -0.01807 0.00000 0.15388 26 A7 -0.03920 0.01725 0.00000 0.15854 27 A8 0.01993 -0.01329 0.00001 0.16354 28 A9 0.00294 -0.00148 0.00002 0.19258 29 A10 0.08635 -0.01145 0.00001 0.30948 30 A11 -0.01489 0.03170 0.00002 0.32919 31 A12 -0.04873 0.02241 0.00000 0.34498 32 A13 0.08737 -0.00764 0.00000 0.36020 33 A14 -0.07206 -0.03756 0.00001 0.36027 34 A15 -0.00898 0.02217 0.00000 0.36248 35 A16 -0.05122 -0.01970 0.00000 0.36265 36 A17 0.13058 -0.14986 0.00000 0.37212 37 A18 -0.04336 0.01638 0.00000 0.37228 38 A19 0.07436 -0.05352 0.00000 0.37239 39 A20 -0.04810 0.02211 0.00002 0.37859 40 A21 -0.00768 0.03861 0.00007 0.39101 41 A22 -0.01354 0.02613 -0.00001 0.48780 42 A23 0.11137 -0.03365 0.00007 0.50420 43 A24 0.11362 -0.11644 0.000001000.00000 44 A25 -0.05565 -0.00525 0.000001000.00000 45 A26 0.00467 -0.02048 0.000001000.00000 46 A27 -0.02836 0.04277 0.000001000.00000 47 A28 0.01225 0.01320 0.000001000.00000 48 A29 0.07123 -0.02006 0.000001000.00000 49 A30 0.09360 -0.10850 0.000001000.00000 50 A31 -0.06732 0.01868 0.000001000.00000 51 A32 -0.13169 0.18320 0.000001000.00000 52 A33 0.11091 -0.02515 0.000001000.00000 53 A34 0.15357 -0.15574 0.000001000.00000 54 A35 -0.09147 -0.02042 0.000001000.00000 55 A36 0.15725 -0.13794 0.000001000.00000 56 A37 0.14153 -0.10407 0.000001000.00000 57 A38 -0.00776 -0.03707 0.000001000.00000 58 A39 0.06672 -0.04494 0.000001000.00000 59 A40 0.12343 -0.08583 0.000001000.00000 60 D1 0.25691 -0.18318 0.000001000.00000 61 D2 0.18083 -0.20106 0.000001000.00000 62 D3 0.06136 0.03957 0.000001000.00000 63 D4 -0.01472 0.02169 0.000001000.00000 64 D5 -0.21781 0.12074 0.000001000.00000 65 D6 -0.03099 -0.09241 0.000001000.00000 66 D7 0.00485 -0.02514 0.000001000.00000 67 D8 -0.07467 -0.01327 0.000001000.00000 68 D9 0.08265 -0.00857 0.000001000.00000 69 D10 0.00313 0.00331 0.000001000.00000 70 D11 -0.02557 0.04426 0.000001000.00000 71 D12 -0.06067 0.00416 0.000001000.00000 72 D13 -0.25334 0.20979 0.000001000.00000 73 D14 -0.05118 0.03002 0.000001000.00000 74 D15 0.05228 0.03382 0.000001000.00000 75 D16 0.01719 -0.00629 0.000001000.00000 76 D17 -0.17548 0.19934 0.000001000.00000 77 D18 0.02668 0.01958 0.000001000.00000 78 D19 -0.03924 0.00669 0.000001000.00000 79 D20 -0.05184 -0.01660 0.000001000.00000 80 D21 -0.03021 -0.00783 0.000001000.00000 81 D22 -0.04281 -0.03113 0.000001000.00000 82 D23 0.06380 0.02092 0.000001000.00000 83 D24 -0.02001 0.05408 0.000001000.00000 84 D25 0.20059 -0.13252 0.000001000.00000 85 D26 0.02265 0.00912 0.000001000.00000 86 D27 -0.06116 0.04229 0.000001000.00000 87 D28 0.15944 -0.14432 0.000001000.00000 88 D29 0.12421 -0.01638 0.000001000.00000 89 D30 0.04040 0.01679 0.000001000.00000 90 D31 0.26099 -0.16982 0.000001000.00000 91 D32 -0.07799 0.12765 0.000001000.00000 92 D33 -0.16180 0.16082 0.000001000.00000 93 D34 0.05879 -0.02579 0.000001000.00000 94 D35 -0.01081 -0.02188 0.000001000.00000 95 D36 -0.03940 0.02650 0.000001000.00000 96 D37 -0.09128 0.04807 0.000001000.00000 97 D38 0.02153 0.01100 0.000001000.00000 98 D39 -0.05455 -0.00689 0.000001000.00000 99 D40 -0.03328 -0.00780 0.000001000.00000 100 D41 -0.03781 0.01082 0.000001000.00000 101 D42 -0.09807 0.02463 0.000001000.00000 102 D43 -0.00519 -0.00251 0.000001000.00000 103 D44 -0.00972 0.01611 0.000001000.00000 104 D45 -0.06999 0.02992 0.000001000.00000 105 D46 -0.03517 0.00778 0.000001000.00000 106 D47 -0.03970 0.02641 0.000001000.00000 107 D48 -0.09996 0.04021 0.000001000.00000 108 D49 -0.00408 -0.00555 0.000001000.00000 109 D50 0.00495 -0.02008 0.000001000.00000 110 D51 -0.05499 0.00217 0.000001000.00000 111 D52 -0.06760 -0.02113 0.000001000.00000 112 D53 -0.01984 -0.01008 0.000001000.00000 113 D54 0.04445 -0.00593 0.000001000.00000 114 D55 0.10485 -0.04323 0.000001000.00000 115 D56 -0.09734 0.10080 0.000001000.00000 RFO step: Lambda0=4.433199398D-10 Lambda=-1.73724637D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031094 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 -0.00001 0.00000 0.00002 0.00002 2.58904 R2 2.02354 0.00000 0.00000 -0.00003 -0.00003 2.02352 R3 2.03015 0.00000 0.00000 -0.00001 -0.00001 2.03014 R4 2.63502 0.00002 0.00000 0.00006 0.00006 2.63508 R5 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R6 2.58878 0.00007 0.00000 0.00024 0.00024 2.58901 R7 2.03045 0.00001 0.00000 0.00002 0.00002 2.03048 R8 4.17709 -0.00003 0.00000 -0.00051 -0.00051 4.17658 R9 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R10 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R11 4.69736 -0.00002 0.00000 -0.00055 -0.00055 4.69681 R12 2.59993 0.00006 0.00000 0.00018 0.00018 2.60011 R13 4.50876 -0.00001 0.00000 -0.00030 -0.00030 4.50846 R14 2.02910 0.00000 0.00000 0.00001 0.00001 2.02911 R15 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02350 R16 4.50762 0.00000 0.00000 -0.00029 -0.00029 4.50732 R17 2.02916 0.00000 0.00000 -0.00002 -0.00002 2.02915 R18 2.02352 0.00000 0.00000 0.00001 0.00001 2.02353 R19 4.17406 0.00001 0.00000 -0.00016 -0.00016 4.17390 A1 2.10899 0.00000 0.00000 -0.00018 -0.00018 2.10881 A2 2.09338 0.00000 0.00000 0.00018 0.00018 2.09356 A3 2.00087 0.00000 0.00000 0.00007 0.00007 2.00095 A4 2.12024 0.00000 0.00000 -0.00009 -0.00009 2.12015 A5 2.07544 -0.00001 0.00000 0.00003 0.00003 2.07547 A6 2.06421 0.00000 0.00000 0.00009 0.00009 2.06429 A7 2.12031 0.00000 0.00000 -0.00006 -0.00006 2.12025 A8 2.06416 0.00000 0.00000 0.00005 0.00005 2.06421 A9 2.07536 0.00000 0.00000 0.00002 0.00002 2.07537 A10 1.77297 0.00000 0.00000 0.00015 0.00015 1.77313 A11 2.09356 0.00001 0.00000 0.00002 0.00002 2.09358 A12 2.10902 -0.00001 0.00000 -0.00006 -0.00006 2.10895 A13 1.62270 -0.00001 0.00000 0.00026 0.00026 1.62296 A14 1.80541 0.00000 0.00000 0.00008 0.00008 1.80549 A15 2.00117 0.00000 0.00000 -0.00010 -0.00010 2.00107 A16 1.52752 0.00000 0.00000 -0.00004 -0.00004 1.52748 A17 1.93263 0.00001 0.00000 0.00010 0.00010 1.93274 A18 1.90475 0.00000 0.00000 0.00001 0.00001 1.90476 A19 1.58826 -0.00001 0.00000 0.00014 0.00014 1.58840 A20 1.72054 -0.00001 0.00000 0.00018 0.00018 1.72072 A21 2.08991 0.00001 0.00000 0.00004 0.00004 2.08995 A22 2.09431 -0.00001 0.00000 -0.00012 -0.00012 2.09419 A23 1.30776 0.00000 0.00000 -0.00002 -0.00002 1.30774 A24 2.05324 0.00001 0.00000 -0.00004 -0.00004 2.05320 A25 2.01001 0.00000 0.00000 0.00004 0.00004 2.01005 A26 1.72120 0.00000 0.00000 -0.00038 -0.00038 1.72082 A27 2.08959 0.00000 0.00000 0.00019 0.00019 2.08979 A28 2.09423 0.00000 0.00000 -0.00011 -0.00011 2.09412 A29 1.30774 0.00000 0.00000 0.00011 0.00011 1.30785 A30 2.05371 -0.00001 0.00000 0.00006 0.00006 2.05377 A31 2.00982 0.00000 0.00000 0.00007 0.00007 2.00989 A32 1.17754 0.00001 0.00000 0.00005 0.00005 1.17759 A33 1.77357 0.00000 0.00000 -0.00007 -0.00007 1.77350 A34 1.49976 -0.00001 0.00000 -0.00007 -0.00007 1.49969 A35 1.80518 -0.00001 0.00000 -0.00006 -0.00006 1.80512 A36 1.49894 0.00001 0.00000 0.00008 0.00008 1.49902 A37 1.60171 0.00001 0.00000 -0.00005 -0.00005 1.60166 A38 1.90521 0.00000 0.00000 -0.00003 -0.00003 1.90517 A39 1.58868 0.00000 0.00000 -0.00024 -0.00024 1.58844 A40 1.60213 -0.00001 0.00000 -0.00008 -0.00007 1.60206 D1 0.58288 0.00000 0.00000 -0.00022 -0.00022 0.58266 D2 -2.79295 -0.00001 0.00000 -0.00010 -0.00010 -2.79306 D3 -2.99993 0.00001 0.00000 -0.00001 -0.00001 -2.99994 D4 -0.09258 0.00000 0.00000 0.00010 0.00010 -0.09247 D5 -1.76467 0.00000 0.00000 0.00013 0.00013 -1.76454 D6 1.79622 -0.00001 0.00000 -0.00009 -0.00009 1.79612 D7 0.00023 -0.00001 0.00000 -0.00007 -0.00007 0.00016 D8 2.90870 0.00000 0.00000 -0.00003 -0.00003 2.90867 D9 -2.90858 0.00001 0.00000 -0.00017 -0.00017 -2.90876 D10 -0.00011 0.00001 0.00000 -0.00014 -0.00014 -0.00025 D11 1.02546 0.00001 0.00000 0.00001 0.00001 1.02548 D12 2.99906 0.00001 0.00000 0.00023 0.00023 2.99928 D13 -0.58236 0.00001 0.00000 -0.00016 -0.00016 -0.58252 D14 1.44833 0.00001 0.00000 0.00012 0.00012 1.44845 D15 -1.88156 0.00001 0.00000 -0.00003 -0.00003 -1.88159 D16 0.09204 0.00001 0.00000 0.00018 0.00018 0.09222 D17 2.79381 0.00000 0.00000 -0.00021 -0.00021 2.79360 D18 -1.45869 0.00001 0.00000 0.00008 0.00008 -1.45861 D19 -0.88230 0.00000 0.00000 0.00051 0.00051 -0.88179 D20 -3.01318 0.00000 0.00000 0.00040 0.00040 -3.01278 D21 -3.06326 0.00000 0.00000 0.00039 0.00039 -3.06287 D22 1.08904 -0.00001 0.00000 0.00028 0.00028 1.08932 D23 -0.43960 0.00001 0.00000 -0.00048 -0.00048 -0.44008 D24 -1.79235 0.00000 0.00000 -0.00040 -0.00040 -1.79275 D25 1.81240 -0.00001 0.00000 -0.00080 -0.00080 1.81161 D26 0.00011 0.00001 0.00000 -0.00035 -0.00035 -0.00024 D27 -1.35264 0.00001 0.00000 -0.00028 -0.00028 -1.35291 D28 2.25211 -0.00001 0.00000 -0.00067 -0.00067 2.25144 D29 1.35253 0.00000 0.00000 -0.00028 -0.00028 1.35225 D30 -0.00022 0.00000 0.00000 -0.00020 -0.00020 -0.00042 D31 -2.67866 -0.00002 0.00000 -0.00060 -0.00060 -2.67925 D32 -2.25075 0.00001 0.00000 -0.00036 -0.00036 -2.25112 D33 2.67968 0.00001 0.00000 -0.00029 -0.00029 2.67940 D34 0.00125 -0.00001 0.00000 -0.00068 -0.00068 0.00057 D35 2.02496 0.00001 0.00000 0.00073 0.00073 2.02569 D36 -2.18842 0.00001 0.00000 0.00102 0.00102 -2.18740 D37 -0.25381 0.00002 0.00000 0.00114 0.00114 -0.25267 D38 -1.02628 0.00001 0.00000 -0.00005 -0.00005 -1.02633 D39 1.88107 0.00000 0.00000 0.00007 0.00007 1.88114 D40 0.88163 0.00001 0.00000 0.00065 0.00065 0.88229 D41 3.01246 0.00001 0.00000 0.00076 0.00076 3.01322 D42 -1.25998 0.00001 0.00000 0.00081 0.00081 -1.25917 D43 -1.22435 0.00001 0.00000 0.00085 0.00085 -1.22350 D44 0.90648 0.00001 0.00000 0.00096 0.00096 0.90743 D45 2.91722 0.00001 0.00000 0.00101 0.00101 2.91823 D46 3.06256 0.00001 0.00000 0.00080 0.00080 3.06336 D47 -1.08980 0.00001 0.00000 0.00090 0.00090 -1.08890 D48 0.92095 0.00001 0.00000 0.00096 0.00096 0.92190 D49 1.25910 -0.00001 0.00000 0.00036 0.00036 1.25946 D50 -0.92186 -0.00001 0.00000 0.00024 0.00024 -0.92162 D51 1.22353 0.00000 0.00000 0.00047 0.00047 1.22399 D52 -0.90736 -0.00001 0.00000 0.00036 0.00036 -0.90700 D53 -2.91826 -0.00001 0.00000 0.00031 0.00031 -2.91794 D54 0.00045 0.00000 0.00000 -0.00063 -0.00063 -0.00017 D55 1.79258 0.00000 0.00000 -0.00043 -0.00043 1.79215 D56 -1.81070 0.00000 0.00000 -0.00051 -0.00051 -1.81121 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001550 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-8.664019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.3398 1.5489 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0708 1.0872 1.07 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0743 1.0858 1.07 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 1.4715 1.3595 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0745 1.0897 1.07 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3699 1.3398 1.5361 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0745 1.0897 1.07 -DE/DX = 0.0 ! ! R8 R(4,5) 2.2104 2.129 1.5385 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0743 1.0858 1.07 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0708 1.0872 1.07 -DE/DX = 0.0 ! ! R11 R(4,14) 2.4857 2.0877 2.1473 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3758 1.3552 1.533 -DE/DX = 0.0001 ! ! R13 R(5,12) 2.3859 1.9545 2.1573 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0738 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,9) 2.3853 2.0702 2.1466 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0738 1.07 1.07 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R19 R(1,6) 2.2088 2.2434 1.5396 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.8363 122.5133 109.0553 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.9417 121.1755 109.2358 -DE/DX = 0.0 ! ! A3 A(9,1,10) 114.6417 116.3112 109.6317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4811 127.2785 121.1534 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.9139 117.8727 119.4177 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.2703 114.8488 119.4231 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4849 127.2785 120.2558 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2676 114.8488 119.8572 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.9091 117.8727 119.8834 -DE/DX = 0.0 ! ! A10 A(3,4,5) 101.5839 90.4801 109.6528 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.9522 121.1755 110.1193 -DE/DX = 0.0 ! ! A12 A(3,4,12) 120.8377 122.5133 108.7178 -DE/DX = 0.0 ! ! A13 A(3,4,14) 92.974 80.6913 96.3139 -DE/DX = 0.0 ! ! A14 A(5,4,11) 103.4423 113.9721 108.5388 -DE/DX = 0.0 ! ! A15 A(11,4,12) 114.6585 116.3112 109.5075 -DE/DX = 0.0 ! ! A16 A(11,4,14) 87.5203 95.5359 91.5665 -DE/DX = 0.0 ! ! A17 A(12,4,14) 110.7316 94.2661 138.1879 -DE/DX = 0.0 ! ! A18 A(4,5,6) 109.1343 114.8293 110.2453 -DE/DX = 0.0 ! ! A19 A(4,5,13) 91.0004 82.4775 108.9998 -DE/DX = 0.0 ! ! A20 A(6,5,12) 98.5796 106.1756 97.1867 -DE/DX = 0.0 ! ! A21 A(6,5,13) 119.7429 119.8865 110.0505 -DE/DX = 0.0 ! ! A22 A(6,5,14) 119.995 120.2269 108.446 -DE/DX = 0.0 ! ! A23 A(12,5,13) 74.9292 60.0883 92.2128 -DE/DX = 0.0 ! ! A24 A(12,5,14) 117.6421 102.6134 137.0958 -DE/DX = 0.0 ! ! A25 A(13,5,14) 115.165 119.8865 109.5881 -DE/DX = 0.0 ! ! A26 A(5,6,9) 98.6177 102.2424 124.6654 -DE/DX = 0.0 ! ! A27 A(5,6,15) 119.7249 120.2269 84.6015 -DE/DX = 0.0 ! ! A28 A(5,6,16) 119.9904 119.8865 119.5582 -DE/DX = 0.0 ! ! A29 A(9,6,15) 74.9277 61.1342 63.4283 -DE/DX = 0.0 ! ! A30 A(9,6,16) 117.6687 105.7621 106.3482 -DE/DX = 0.0 ! ! A31 A(15,6,16) 115.1542 119.8865 92.2135 -DE/DX = 0.0 ! ! A32 A(1,9,6) 67.4682 84.4556 42.5816 -DE/DX = 0.0 ! ! A33 A(2,1,6) 101.6182 87.6434 110.6082 -DE/DX = 0.0 ! ! A34 A(6,1,9) 85.9301 66.7042 109.3678 -DE/DX = 0.0 ! ! A35 A(6,1,10) 103.4291 116.4211 108.9281 -DE/DX = 0.0 ! ! A36 A(5,4,12) 85.8828 65.8441 110.2985 -DE/DX = 0.0 ! ! A37 A(4,5,14) 91.7713 73.1749 109.4979 -DE/DX = 0.0 ! ! A38 A(1,6,5) 109.1602 111.9643 120.7742 -DE/DX = 0.0 ! ! A39 A(1,6,15) 91.0246 80.8032 88.8819 -DE/DX = 0.0 ! ! A40 A(1,6,16) 91.7953 77.588 119.4764 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.3965 0.0 87.6631 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.0245 180.0 -91.4487 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -171.8833 180.0 -152.5356 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -5.3042 0.0 28.3526 -DE/DX = 0.0 ! ! D5 D(2,1,9,6) -101.1082 -70.8804 -121.0735 -DE/DX = 0.0 ! ! D6 D(10,1,9,6) 102.9158 109.1196 119.3703 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.013 0.0 6.0514 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 166.6563 180.0 -173.2536 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -166.6495 180.0 -174.8368 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) -0.0062 0.0 5.8581 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 58.7548 61.3174 39.4905 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 171.8334 180.0 158.856 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -33.3666 0.0 -81.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 82.9832 89.1357 64.8521 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -107.8052 -118.6826 -141.2046 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 5.2734 0.0 -21.8391 -DE/DX = 0.0 ! ! D17 D(8,3,4,12) 160.0733 180.0 98.1353 -DE/DX = 0.0 ! ! D18 D(8,3,4,14) -83.5768 -90.8643 -115.843 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -50.5519 -46.2365 -54.2296 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) -172.6425 -165.7549 -175.1252 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -175.5121 -171.0058 -174.5612 -DE/DX = 0.0 ! ! D22 D(11,4,5,13) 62.3974 69.4758 64.5431 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) -25.1872 -32.1552 -4.2112 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) -102.6939 -95.7125 -56.5034 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 103.843 84.2875 -145.9882 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) 0.0062 -0.8383 21.0371 -DE/DX = 0.0 ! ! D27 D(12,5,6,15) -77.5005 -64.3956 -31.2552 -DE/DX = 0.0 ! ! D28 D(12,5,6,16) 129.0364 115.6044 -120.7399 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) 77.4941 63.5573 116.0539 -DE/DX = 0.0 ! ! D30 D(13,5,6,15) -0.0126 0.0 63.7617 -DE/DX = 0.0 ! ! D31 D(13,5,6,16) -153.4757 180.0 -25.7231 -DE/DX = 0.0 ! ! D32 D(14,5,6,9) -128.9587 -116.4427 -124.0816 -DE/DX = 0.0 ! ! D33 D(14,5,6,15) 153.5346 180.0 -176.3738 -DE/DX = 0.0 ! ! D34 D(14,5,6,16) 0.0715 0.0 94.1414 -DE/DX = 0.0 ! ! D35 D(5,6,9,1) 116.0219 113.5412 91.4349 -DE/DX = 0.0 ! ! D36 D(15,6,9,1) -125.3872 -128.5144 153.1558 -DE/DX = 0.0 ! ! D37 D(16,6,9,1) -14.5424 -12.69 -122.6815 -DE/DX = 0.0 ! ! D38 D(6,1,2,3) -58.8015 -60.2899 -32.6503 -DE/DX = 0.0 ! ! D39 D(6,1,2,7) 107.7775 119.7101 148.2379 -DE/DX = 0.0 ! ! D40 D(2,1,6,5) 50.5139 52.0893 13.2594 -DE/DX = 0.0 ! ! D41 D(2,1,6,15) 172.6013 171.0754 96.3013 -DE/DX = 0.0 ! ! D42 D(2,1,6,16) -72.1915 -65.3869 -171.7879 -DE/DX = 0.0 ! ! D43 D(9,1,6,5) -70.1501 -75.0259 -106.867 -DE/DX = 0.0 ! ! D44 D(9,1,6,15) 51.9373 43.9602 -23.8251 -DE/DX = 0.0 ! ! D45 D(9,1,6,16) 167.1445 167.4979 68.0857 -DE/DX = 0.0 ! ! D46 D(10,1,6,5) 175.4718 176.0124 133.3292 -DE/DX = 0.0 ! ! D47 D(10,1,6,15) -62.4408 -65.0015 -143.6289 -DE/DX = 0.0 ! ! D48 D(10,1,6,16) 52.7664 58.5363 -51.7181 -DE/DX = 0.0 ! ! D49 D(3,4,5,14) 72.1414 69.8415 65.003 -DE/DX = 0.0 ! ! D50 D(11,4,5,14) -52.8188 -54.9278 -55.3287 -DE/DX = 0.0 ! ! D51 D(12,4,5,6) 70.103 79.5906 65.4675 -DE/DX = 0.0 ! ! D52 D(12,4,5,13) -51.9876 -39.9278 -55.4282 -DE/DX = 0.0 ! ! D53 D(12,4,5,14) -167.2037 -164.3314 -175.3 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) 0.026 -3.6765 28.9604 -DE/DX = 0.0 ! ! D55 D(13,5,6,1) 102.7073 92.036 149.2255 -DE/DX = 0.0 ! ! D56 D(14,5,6,1) -103.7455 -87.964 -90.91 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104165 0.022660 0.101199 2 6 0 -0.024474 -0.184116 1.449428 3 6 0 1.087258 -0.216815 2.290446 4 6 0 2.356652 -0.043359 1.805433 5 6 0 2.207470 1.956919 0.876673 6 6 0 1.110674 1.988072 0.046635 7 1 0 -0.998530 -0.106581 1.896287 8 1 0 0.924641 -0.163042 3.351176 9 1 0 0.957806 -0.343873 -0.431333 10 1 0 -0.770548 0.173408 -0.504025 11 1 0 3.181649 0.058191 2.485991 12 1 0 2.623489 -0.391976 0.828784 13 1 0 3.190569 1.856007 0.456811 14 1 0 2.168079 2.435049 1.833979 15 1 0 1.244798 1.911464 -1.015983 16 1 0 0.218202 2.491452 0.357631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370046 0.000000 3 C 2.411768 1.394392 0.000000 4 C 2.825326 2.411703 1.369921 0.000000 5 C 2.960847 3.145418 2.824668 2.210421 0.000000 6 C 2.208820 2.823967 3.145912 2.961848 1.375825 7 H 2.110682 1.074466 2.125564 3.357006 3.946654 8 H 3.357085 2.125537 1.074469 2.110521 3.501864 9 H 1.070813 2.127830 2.727816 2.655221 2.926804 10 H 1.074310 2.121421 3.378281 3.893579 3.735750 11 H 3.893508 3.378225 2.121400 1.074287 2.672844 12 H 2.654864 2.727658 2.127708 1.070784 2.385932 13 H 3.607425 3.934958 3.476021 2.474225 1.073755 14 H 3.616889 3.437324 2.899813 2.485735 1.070792 15 H 2.473201 3.475739 3.935335 3.608038 2.123900 16 H 2.484693 2.899928 3.438858 3.618614 2.124222 6 7 8 9 10 6 C 0.000000 7 H 3.501075 0.000000 8 H 3.947390 2.412151 0.000000 9 H 2.385328 3.049815 3.786974 0.000000 10 H 2.671185 2.427317 4.224859 1.805566 0.000000 11 H 3.736821 4.224783 2.427257 3.690245 4.957149 12 H 2.926602 3.786824 3.049747 2.089189 3.689922 13 H 2.124064 4.844832 4.193846 3.257837 4.409625 14 H 2.124262 4.060933 3.255473 3.784019 4.383698 15 H 1.073786 4.193607 4.845426 2.347493 2.710085 16 H 1.070801 3.255407 4.062845 3.034559 2.663345 11 12 13 14 15 11 H 0.000000 12 H 1.805693 0.000000 13 H 2.711050 2.348057 0.000000 14 H 2.664938 3.034779 1.810350 0.000000 15 H 4.410196 3.257267 2.440947 3.041195 0.000000 16 H 4.385509 3.784383 3.041150 2.446386 1.810276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424818 1.413230 0.493793 2 6 0 1.292298 0.699603 -0.290580 3 6 0 1.295422 -0.694786 -0.290389 4 6 0 0.431084 -1.412089 0.493881 5 6 0 -1.528611 -0.690554 -0.230650 6 6 0 -1.530982 0.685269 -0.229949 7 1 0 1.826967 1.209596 -1.070653 8 1 0 1.832301 -1.202549 -1.070403 9 1 0 0.121461 1.044680 1.452326 10 1 0 0.351961 2.479023 0.380132 11 1 0 0.362362 -2.478115 0.380041 12 1 0 0.125464 -1.044505 1.452034 13 1 0 -2.035360 -1.224527 0.551034 14 1 0 -1.422063 -1.225217 -1.152267 15 1 0 -2.039844 1.216416 0.552329 16 1 0 -1.427423 1.221163 -1.151202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452558 3.6238022 2.3541847 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15553 -1.09751 -1.01492 -0.97894 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67577 -0.63966 -0.59520 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48108 Alpha occ. eigenvalues -- -0.47756 -0.30293 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26624 0.28091 0.31645 Alpha virt. eigenvalues -- 0.32852 0.33401 0.33555 0.35650 0.39614 Alpha virt. eigenvalues -- 0.39626 0.43797 0.44671 0.49575 0.53396 Alpha virt. eigenvalues -- 0.60228 0.66368 0.83939 0.88186 0.92841 Alpha virt. eigenvalues -- 0.97468 1.00371 1.00721 1.02726 1.06610 Alpha virt. eigenvalues -- 1.08582 1.08648 1.10662 1.12705 1.18701 Alpha virt. eigenvalues -- 1.20800 1.30189 1.31994 1.32447 1.33320 Alpha virt. eigenvalues -- 1.37291 1.38083 1.39954 1.42615 1.44072 Alpha virt. eigenvalues -- 1.47230 1.52585 1.57271 1.63107 1.67545 Alpha virt. eigenvalues -- 1.78626 1.88032 1.92922 2.21319 2.29871 Alpha virt. eigenvalues -- 2.77274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308068 0.464793 -0.101922 -0.029634 -0.016194 0.057133 2 C 0.464793 5.237805 0.426724 -0.101919 -0.023536 -0.028728 3 C -0.101922 0.426724 5.237660 0.464820 -0.028591 -0.023445 4 C -0.029634 -0.101919 0.464820 5.307659 0.057257 -0.016111 5 C -0.016194 -0.023536 -0.028591 0.057257 5.343285 0.439414 6 C 0.057133 -0.028728 -0.023445 -0.016111 0.439414 5.343734 7 H -0.038996 0.406101 -0.038926 0.002419 -0.000030 0.000680 8 H 0.002420 -0.038929 0.406094 -0.039010 0.000679 -0.000030 9 H 0.400316 -0.053611 0.000358 -0.000040 -0.004674 -0.018192 10 H 0.391020 -0.046131 0.003350 0.000194 0.000409 -0.005140 11 H 0.000194 0.003349 -0.046143 0.391047 -0.005112 0.000406 12 H -0.000039 0.000358 -0.053636 0.400318 -0.018117 -0.004668 13 H 0.001092 0.000116 0.000489 -0.010759 0.392433 -0.049547 14 H 0.000840 0.000716 -0.003418 -0.010014 0.396601 -0.046124 15 H -0.010798 0.000494 0.000116 0.001089 -0.049551 0.392408 16 H -0.010074 -0.003435 0.000714 0.000839 -0.046108 0.396620 7 8 9 10 11 12 1 C -0.038996 0.002420 0.400316 0.391020 0.000194 -0.000039 2 C 0.406101 -0.038929 -0.053611 -0.046131 0.003349 0.000358 3 C -0.038926 0.406094 0.000358 0.003350 -0.046143 -0.053636 4 C 0.002419 -0.039010 -0.000040 0.000194 0.391047 0.400318 5 C -0.000030 0.000679 -0.004674 0.000409 -0.005112 -0.018117 6 C 0.000680 -0.000030 -0.018192 -0.005140 0.000406 -0.004668 7 H 0.451169 -0.001635 0.001902 -0.002550 -0.000044 0.000042 8 H -0.001635 0.451193 0.000042 -0.000044 -0.002549 0.001903 9 H 0.001902 0.000042 0.464877 -0.024187 -0.000035 0.004257 10 H -0.002550 -0.000044 -0.024187 0.470395 -0.000001 -0.000035 11 H -0.000044 -0.002549 -0.000035 -0.000001 0.470349 -0.024168 12 H 0.000042 0.001903 0.004257 -0.000035 -0.024168 0.464839 13 H 0.000001 -0.000006 0.000160 -0.000009 -0.000033 -0.001610 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000221 0.000588 15 H -0.000006 0.000001 -0.001614 -0.000035 -0.000009 0.000160 16 H 0.000067 0.000006 0.000590 -0.000223 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000840 -0.010798 -0.010074 2 C 0.000116 0.000716 0.000494 -0.003435 3 C 0.000489 -0.003418 0.000116 0.000714 4 C -0.010759 -0.010014 0.001089 0.000839 5 C 0.392433 0.396601 -0.049551 -0.046108 6 C -0.049547 -0.046124 0.392408 0.396620 7 H 0.000001 0.000006 -0.000006 0.000067 8 H -0.000006 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001614 0.000590 10 H -0.000009 -0.000011 -0.000035 -0.000223 11 H -0.000033 -0.000221 -0.000009 -0.000011 12 H -0.001610 0.000588 0.000160 0.000012 13 H 0.478632 -0.024580 -0.002422 0.002164 14 H -0.024580 0.461721 0.002166 -0.002516 15 H -0.002422 0.002166 0.478698 -0.024592 16 H 0.002164 -0.002516 -0.024592 0.461733 Mulliken atomic charges: 1 1 C -0.418219 2 C -0.244169 3 C -0.244243 4 C -0.418157 5 C -0.438166 6 C -0.438412 7 H 0.219800 8 H 0.219798 9 H 0.229840 10 H 0.212998 11 H 0.212979 12 H 0.229794 13 H 0.213880 14 H 0.224168 15 H 0.213895 16 H 0.224214 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024618 2 C -0.024369 3 C -0.024445 4 C 0.024616 5 C -0.000118 6 C -0.000303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.2960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= -0.0006 Z= 0.0646 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4332 YY= -35.8796 ZZ= -37.4489 XY= -0.0136 XZ= -3.1299 YZ= -0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8460 YY= 2.7076 ZZ= 1.1383 XY= -0.0136 XZ= -3.1299 YZ= -0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5883 YYY= -0.0107 ZZZ= 0.4272 XYY= -1.5807 XXY= 0.0027 XXZ= -2.4985 XZZ= -1.1479 YZZ= 0.0003 YYZ= -1.1587 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2081 YYYY= -301.9161 ZZZZ= -99.5214 XXXY= -0.0699 XXXZ= -20.6125 YYYX= -0.0598 YYYZ= -0.0348 ZZZX= -4.3603 ZZZY= -0.0046 XXYY= -119.2024 XXZZ= -80.2003 YYZZ= -69.6709 XXYZ= -0.0179 YYXZ= -5.4888 ZZXY= -0.0026 N-N= 2.275483441168D+02 E-N=-9.933974026027D+02 KE= 2.311843270599D+02 B after Tr= 2.359948 0.642071 1.536410 Rot= 0.178946 -0.482022 0.650629 -0.558852 Ang= 159.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,2,B6,1,A5,6,D4,0 H,3,B7,2,A6,1,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,5,B12,4,A11,3,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.37004627 B2=1.39439222 B3=1.36992095 B4=2.21042109 B5=1.37582522 B6=1.0744664 B7=1.0744694 B8=1.07081287 B9=1.07430998 B10=1.07428683 B11=1.07078432 B12=1.07375531 B13=1.07079161 B14=1.07378581 B15=1.07080122 A1=121.48107345 A2=121.48485184 A3=101.5839017 A4=109.13434871 A5=118.91391463 A6=118.26756256 A7=120.83625929 A8=119.94166403 A9=119.95222439 A10=120.83771661 A11=91.00041634 A12=91.77131855 A13=119.72489978 A14=119.99042 D1=0.01296571 D2=58.75477608 D3=-50.55189246 D4=107.77754695 D5=166.65625038 D6=33.39650695 D7=-171.88325372 D8=171.83343454 D9=-33.36664345 D10=-172.64247452 D11=72.14139207 D12=-102.69388905 D13=103.84301046 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\20-Mar-2011\0\\# o pt=(qst2,noeigen) freq hf/3-21g geom=connectivity\\Title Card Required \\0,1\C,0.1041645686,0.0226598884,0.1011988002\C,-0.0244744485,-0.1841 159829,1.4494282051\C,1.0872584238,-0.2168148202,2.2904457296\C,2.3566 515376,-0.0433589878,1.8054327464\C,2.2074704115,1.9569187761,0.876672 6873\C,1.1106738745,1.9880722204,0.0466354252\H,-0.9985295071,-0.10658 10454,1.89628739\H,0.9246408644,-0.1630420676,3.3511759079\H,0.9578060 697,-0.3438728288,-0.4313330339\H,-0.7705476921,0.1734077457,-0.504024 6941\H,3.1816489058,0.0581911649,2.485990679\H,2.6234893624,-0.3919760 478,0.8287839987\H,3.1905691184,1.8560069326,0.4568105634\H,2.16807893 76,2.4350488323,1.8339786134\H,1.2447980606,1.911464102,-1.015982972\H ,0.2182021639,2.4914522947,0.3576305966\\Version=EM64L-G09RevB.01\Stat e=1-A\HF=-231.6032083\RMSD=4.287e-09\RMSF=3.141e-05\Dipole=0.0992277,0 .1603457,-0.1254049\Quadrupole=1.8607184,-3.6892719,1.8285535,-0.87658 92,0.1672913,0.9394423\PG=C01 [X(C6H10)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 2 minutes 46.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 13:39:48 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.1041645686,0.0226598884,0.1011988002 C,0,-0.0244744485,-0.1841159829,1.4494282051 C,0,1.0872584238,-0.2168148202,2.2904457296 C,0,2.3566515376,-0.0433589878,1.8054327464 C,0,2.2074704115,1.9569187761,0.8766726873 C,0,1.1106738745,1.9880722204,0.0466354252 H,0,-0.9985295071,-0.1065810454,1.89628739 H,0,0.9246408644,-0.1630420676,3.3511759079 H,0,0.9578060697,-0.3438728288,-0.4313330339 H,0,-0.7705476921,0.1734077457,-0.5040246941 H,0,3.1816489058,0.0581911649,2.485990679 H,0,2.6234893624,-0.3919760478,0.8287839987 H,0,3.1905691184,1.8560069326,0.4568105634 H,0,2.1680789376,2.4350488323,1.8339786134 H,0,1.2447980606,1.911464102,-1.015982972 H,0,0.2182021639,2.4914522947,0.3576305966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3699 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(4,5) 2.2104 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.4857 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3758 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3859 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.3853 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0708 calculate D2E/DX2 analytically ! ! R19 R(1,6) 2.2088 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 120.8363 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.9417 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 114.6417 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4811 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.9139 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.2703 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4849 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.2676 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.9091 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 101.5839 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.9522 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 120.8377 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 92.974 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 103.4423 calculate D2E/DX2 analytically ! ! A15 A(11,4,12) 114.6585 calculate D2E/DX2 analytically ! ! A16 A(11,4,14) 87.5203 calculate D2E/DX2 analytically ! ! A17 A(12,4,14) 110.7316 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 109.1343 calculate D2E/DX2 analytically ! ! A19 A(4,5,13) 91.0004 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 98.5796 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 119.7429 calculate D2E/DX2 analytically ! ! A22 A(6,5,14) 119.995 calculate D2E/DX2 analytically ! ! A23 A(12,5,13) 74.9292 calculate D2E/DX2 analytically ! ! A24 A(12,5,14) 117.6421 calculate D2E/DX2 analytically ! ! A25 A(13,5,14) 115.165 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 98.6177 calculate D2E/DX2 analytically ! ! A27 A(5,6,15) 119.7249 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 119.9904 calculate D2E/DX2 analytically ! ! A29 A(9,6,15) 74.9277 calculate D2E/DX2 analytically ! ! A30 A(9,6,16) 117.6687 calculate D2E/DX2 analytically ! ! A31 A(15,6,16) 115.1542 calculate D2E/DX2 analytically ! ! A32 A(1,9,6) 67.4682 calculate D2E/DX2 analytically ! ! A33 A(2,1,6) 101.6182 calculate D2E/DX2 analytically ! ! A34 A(6,1,9) 85.9301 calculate D2E/DX2 analytically ! ! A35 A(6,1,10) 103.4291 calculate D2E/DX2 analytically ! ! A36 A(5,4,12) 85.8828 calculate D2E/DX2 analytically ! ! A37 A(4,5,14) 91.7713 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 109.1602 calculate D2E/DX2 analytically ! ! A39 A(1,6,15) 91.0246 calculate D2E/DX2 analytically ! ! A40 A(1,6,16) 91.7953 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 33.3965 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -160.0245 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -171.8833 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) -5.3042 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,6) -101.1082 calculate D2E/DX2 analytically ! ! D6 D(10,1,9,6) 102.9158 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.013 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 166.6563 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -166.6495 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,8) -0.0062 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 58.7548 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 171.8334 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) -33.3666 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 82.9832 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -107.8052 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 5.2734 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,12) 160.0733 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,14) -83.5768 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -50.5519 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) -172.6425 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -175.5121 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,13) 62.3974 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) -25.1872 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,15) -102.6939 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,16) 103.843 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,9) 0.0062 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,15) -77.5005 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,16) 129.0364 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,9) 77.4941 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,15) -0.0126 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,16) -153.4757 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,9) -128.9587 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,15) 153.5346 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,16) 0.0715 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,1) 116.0219 calculate D2E/DX2 analytically ! ! D36 D(15,6,9,1) -125.3872 calculate D2E/DX2 analytically ! ! D37 D(16,6,9,1) -14.5424 calculate D2E/DX2 analytically ! ! D38 D(6,1,2,3) -58.8015 calculate D2E/DX2 analytically ! ! D39 D(6,1,2,7) 107.7775 calculate D2E/DX2 analytically ! ! D40 D(2,1,6,5) 50.5139 calculate D2E/DX2 analytically ! ! D41 D(2,1,6,15) 172.6013 calculate D2E/DX2 analytically ! ! D42 D(2,1,6,16) -72.1915 calculate D2E/DX2 analytically ! ! D43 D(9,1,6,5) -70.1501 calculate D2E/DX2 analytically ! ! D44 D(9,1,6,15) 51.9373 calculate D2E/DX2 analytically ! ! D45 D(9,1,6,16) 167.1445 calculate D2E/DX2 analytically ! ! D46 D(10,1,6,5) 175.4718 calculate D2E/DX2 analytically ! ! D47 D(10,1,6,15) -62.4408 calculate D2E/DX2 analytically ! ! D48 D(10,1,6,16) 52.7664 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,14) 72.1414 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,14) -52.8188 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,6) 70.103 calculate D2E/DX2 analytically ! ! D52 D(12,4,5,13) -51.9876 calculate D2E/DX2 analytically ! ! D53 D(12,4,5,14) -167.2037 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) 0.026 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,1) 102.7073 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,1) -103.7455 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 0.104165 0.022660 0.101199 2 6 0 -0.024474 -0.184116 1.449428 3 6 0 1.087258 -0.216815 2.290446 4 6 0 2.356652 -0.043359 1.805433 5 6 0 2.207470 1.956919 0.876673 6 6 0 1.110674 1.988072 0.046635 7 1 0 -0.998530 -0.106581 1.896287 8 1 0 0.924641 -0.163042 3.351176 9 1 0 0.957806 -0.343873 -0.431333 10 1 0 -0.770548 0.173408 -0.504025 11 1 0 3.181649 0.058191 2.485991 12 1 0 2.623489 -0.391976 0.828784 13 1 0 3.190569 1.856007 0.456811 14 1 0 2.168079 2.435049 1.833979 15 1 0 1.244798 1.911464 -1.015983 16 1 0 0.218202 2.491452 0.357631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370046 0.000000 3 C 2.411768 1.394392 0.000000 4 C 2.825326 2.411703 1.369921 0.000000 5 C 2.960847 3.145418 2.824668 2.210421 0.000000 6 C 2.208820 2.823967 3.145912 2.961848 1.375825 7 H 2.110682 1.074466 2.125564 3.357006 3.946654 8 H 3.357085 2.125537 1.074469 2.110521 3.501864 9 H 1.070813 2.127830 2.727816 2.655221 2.926804 10 H 1.074310 2.121421 3.378281 3.893579 3.735750 11 H 3.893508 3.378225 2.121400 1.074287 2.672844 12 H 2.654864 2.727658 2.127708 1.070784 2.385932 13 H 3.607425 3.934958 3.476021 2.474225 1.073755 14 H 3.616889 3.437324 2.899813 2.485735 1.070792 15 H 2.473201 3.475739 3.935335 3.608038 2.123900 16 H 2.484693 2.899928 3.438858 3.618614 2.124222 6 7 8 9 10 6 C 0.000000 7 H 3.501075 0.000000 8 H 3.947390 2.412151 0.000000 9 H 2.385328 3.049815 3.786974 0.000000 10 H 2.671185 2.427317 4.224859 1.805566 0.000000 11 H 3.736821 4.224783 2.427257 3.690245 4.957149 12 H 2.926602 3.786824 3.049747 2.089189 3.689922 13 H 2.124064 4.844832 4.193846 3.257837 4.409625 14 H 2.124262 4.060933 3.255473 3.784019 4.383698 15 H 1.073786 4.193607 4.845426 2.347493 2.710085 16 H 1.070801 3.255407 4.062845 3.034559 2.663345 11 12 13 14 15 11 H 0.000000 12 H 1.805693 0.000000 13 H 2.711050 2.348057 0.000000 14 H 2.664938 3.034779 1.810350 0.000000 15 H 4.410196 3.257267 2.440947 3.041195 0.000000 16 H 4.385509 3.784383 3.041150 2.446386 1.810276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424818 1.413230 0.493793 2 6 0 1.292298 0.699603 -0.290580 3 6 0 1.295422 -0.694786 -0.290389 4 6 0 0.431084 -1.412089 0.493881 5 6 0 -1.528611 -0.690554 -0.230650 6 6 0 -1.530982 0.685269 -0.229949 7 1 0 1.826967 1.209596 -1.070653 8 1 0 1.832301 -1.202549 -1.070403 9 1 0 0.121461 1.044680 1.452326 10 1 0 0.351961 2.479023 0.380132 11 1 0 0.362362 -2.478115 0.380041 12 1 0 0.125464 -1.044505 1.452034 13 1 0 -2.035360 -1.224527 0.551034 14 1 0 -1.422063 -1.225217 -1.152267 15 1 0 -2.039844 1.216416 0.552329 16 1 0 -1.427423 1.221163 -1.151202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452558 3.6238022 2.3541847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5483441168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603208322 A.U. after 1 cycles Convg = 0.7078D-09 -V/T = 2.0018 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. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.15D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-08 4.04D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.44D-09 1.22D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.35D-10 2.72D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-12 3.03D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-14 3.51D-08. Inverted reduced A of dimension 33 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 6.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-10 3.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-12 2.72D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.51D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15553 -1.09751 -1.01492 -0.97894 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67577 -0.63966 -0.59520 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48108 Alpha occ. eigenvalues -- -0.47756 -0.30293 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26624 0.28091 0.31645 Alpha virt. eigenvalues -- 0.32852 0.33401 0.33555 0.35650 0.39614 Alpha virt. eigenvalues -- 0.39626 0.43797 0.44671 0.49575 0.53396 Alpha virt. eigenvalues -- 0.60228 0.66368 0.83939 0.88186 0.92841 Alpha virt. eigenvalues -- 0.97468 1.00371 1.00721 1.02726 1.06610 Alpha virt. eigenvalues -- 1.08582 1.08648 1.10662 1.12705 1.18701 Alpha virt. eigenvalues -- 1.20800 1.30189 1.31994 1.32447 1.33320 Alpha virt. eigenvalues -- 1.37291 1.38083 1.39954 1.42615 1.44072 Alpha virt. eigenvalues -- 1.47230 1.52585 1.57271 1.63107 1.67545 Alpha virt. eigenvalues -- 1.78626 1.88032 1.92922 2.21319 2.29871 Alpha virt. eigenvalues -- 2.77274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308068 0.464793 -0.101922 -0.029634 -0.016194 0.057133 2 C 0.464793 5.237805 0.426724 -0.101919 -0.023536 -0.028728 3 C -0.101922 0.426724 5.237659 0.464820 -0.028591 -0.023445 4 C -0.029634 -0.101919 0.464820 5.307659 0.057257 -0.016111 5 C -0.016194 -0.023536 -0.028591 0.057257 5.343285 0.439414 6 C 0.057133 -0.028728 -0.023445 -0.016111 0.439414 5.343734 7 H -0.038996 0.406101 -0.038926 0.002419 -0.000030 0.000680 8 H 0.002420 -0.038929 0.406094 -0.039010 0.000679 -0.000030 9 H 0.400316 -0.053611 0.000358 -0.000040 -0.004674 -0.018192 10 H 0.391020 -0.046131 0.003350 0.000194 0.000409 -0.005140 11 H 0.000194 0.003349 -0.046143 0.391047 -0.005112 0.000406 12 H -0.000039 0.000358 -0.053636 0.400318 -0.018117 -0.004668 13 H 0.001092 0.000116 0.000489 -0.010759 0.392433 -0.049547 14 H 0.000840 0.000716 -0.003418 -0.010014 0.396601 -0.046124 15 H -0.010798 0.000494 0.000116 0.001089 -0.049551 0.392408 16 H -0.010074 -0.003435 0.000714 0.000839 -0.046108 0.396620 7 8 9 10 11 12 1 C -0.038996 0.002420 0.400316 0.391020 0.000194 -0.000039 2 C 0.406101 -0.038929 -0.053611 -0.046131 0.003349 0.000358 3 C -0.038926 0.406094 0.000358 0.003350 -0.046143 -0.053636 4 C 0.002419 -0.039010 -0.000040 0.000194 0.391047 0.400318 5 C -0.000030 0.000679 -0.004674 0.000409 -0.005112 -0.018117 6 C 0.000680 -0.000030 -0.018192 -0.005140 0.000406 -0.004668 7 H 0.451169 -0.001635 0.001902 -0.002550 -0.000044 0.000042 8 H -0.001635 0.451193 0.000042 -0.000044 -0.002549 0.001903 9 H 0.001902 0.000042 0.464877 -0.024187 -0.000035 0.004257 10 H -0.002550 -0.000044 -0.024187 0.470395 -0.000001 -0.000035 11 H -0.000044 -0.002549 -0.000035 -0.000001 0.470349 -0.024168 12 H 0.000042 0.001903 0.004257 -0.000035 -0.024168 0.464839 13 H 0.000001 -0.000006 0.000160 -0.000009 -0.000033 -0.001610 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000221 0.000588 15 H -0.000006 0.000001 -0.001614 -0.000035 -0.000009 0.000160 16 H 0.000067 0.000006 0.000590 -0.000223 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000840 -0.010798 -0.010074 2 C 0.000116 0.000716 0.000494 -0.003435 3 C 0.000489 -0.003418 0.000116 0.000714 4 C -0.010759 -0.010014 0.001089 0.000839 5 C 0.392433 0.396601 -0.049551 -0.046108 6 C -0.049547 -0.046124 0.392408 0.396620 7 H 0.000001 0.000006 -0.000006 0.000067 8 H -0.000006 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001614 0.000590 10 H -0.000009 -0.000011 -0.000035 -0.000223 11 H -0.000033 -0.000221 -0.000009 -0.000011 12 H -0.001610 0.000588 0.000160 0.000012 13 H 0.478632 -0.024580 -0.002422 0.002164 14 H -0.024580 0.461721 0.002166 -0.002516 15 H -0.002422 0.002166 0.478698 -0.024592 16 H 0.002164 -0.002516 -0.024592 0.461733 Mulliken atomic charges: 1 1 C -0.418219 2 C -0.244169 3 C -0.244243 4 C -0.418157 5 C -0.438166 6 C -0.438412 7 H 0.219800 8 H 0.219798 9 H 0.229840 10 H 0.212998 11 H 0.212979 12 H 0.229794 13 H 0.213880 14 H 0.224168 15 H 0.213895 16 H 0.224214 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024618 2 C -0.024369 3 C -0.024445 4 C 0.024616 5 C -0.000118 6 C -0.000303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.066024 2 C -0.109488 3 C -0.108801 4 C 0.065561 5 C -0.048008 6 C -0.047922 7 H 0.029475 8 H 0.029447 9 H 0.012529 10 H 0.016373 11 H 0.016340 12 H 0.012597 13 H 0.023831 14 H 0.009116 15 H 0.023815 16 H 0.009110 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094926 2 C -0.080013 3 C -0.079354 4 C 0.094499 5 C -0.015061 6 C -0.014997 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): = 597.2960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= -0.0006 Z= 0.0646 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4332 YY= -35.8796 ZZ= -37.4489 XY= -0.0136 XZ= -3.1299 YZ= -0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8460 YY= 2.7076 ZZ= 1.1383 XY= -0.0136 XZ= -3.1299 YZ= -0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5883 YYY= -0.0107 ZZZ= 0.4272 XYY= -1.5807 XXY= 0.0027 XXZ= -2.4985 XZZ= -1.1479 YZZ= 0.0003 YYZ= -1.1587 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2081 YYYY= -301.9161 ZZZZ= -99.5214 XXXY= -0.0699 XXXZ= -20.6125 YYYX= -0.0598 YYYZ= -0.0348 ZZZX= -4.3603 ZZZY= -0.0046 XXYY= -119.2024 XXZZ= -80.2003 YYZZ= -69.6709 XXYZ= -0.0179 YYXZ= -5.4888 ZZXY= -0.0026 N-N= 2.275483441168D+02 E-N=-9.933974025420D+02 KE= 2.311843270423D+02 Exact polarizability: 65.871 -0.021 73.843 -7.842 -0.018 45.329 Approx polarizability: 63.462 -0.019 72.916 -9.109 -0.020 42.207 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.4179 -5.1282 -2.3998 0.0005 0.0007 0.0008 Low frequencies --- 3.2400 166.3676 284.2987 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -818.4179 166.3675 284.2986 Red. masses -- 7.0048 2.0105 4.4028 Frc consts -- 2.7644 0.0328 0.2097 IR Inten -- 9.2888 0.6935 1.1458 Raman Activ -- 185.8984 0.1511 5.9192 Depolar (P) -- 0.4422 0.7499 0.7499 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 3 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 4 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 5 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 6 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.05 -0.19 -0.07 7 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 8 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.12 9 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 10 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 11 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 12 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 13 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 14 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 15 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 16 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 4 5 6 A A A Frequencies -- 324.3098 426.5634 476.3241 Red. masses -- 2.7552 2.5600 2.6378 Frc consts -- 0.1707 0.2744 0.3526 IR Inten -- 0.5653 0.2480 2.9966 Raman Activ -- 10.2338 8.2883 7.1004 Depolar (P) -- 0.6204 0.7173 0.7500 Depolar (U) -- 0.7657 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 -0.04 -0.03 -0.03 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 -0.05 0.07 3 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 -0.05 -0.07 4 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 0.04 -0.03 0.03 5 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 0.08 0.06 6 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 0.08 -0.06 7 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 0.21 -0.02 0.21 8 1 0.37 0.03 0.22 -0.16 0.12 -0.07 -0.21 -0.02 -0.21 9 1 -0.13 0.14 -0.15 0.00 0.47 0.06 -0.30 -0.06 -0.13 10 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 0.14 -0.01 0.05 11 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 -0.14 -0.01 -0.05 12 1 -0.14 -0.15 -0.15 0.00 -0.47 0.06 0.30 -0.05 0.13 13 1 0.00 0.00 0.15 0.05 0.01 -0.01 0.29 0.01 0.05 14 1 -0.27 0.00 0.05 0.09 0.01 0.01 0.33 0.07 0.09 15 1 0.00 0.00 0.15 0.05 -0.01 -0.01 -0.29 0.01 -0.05 16 1 -0.26 0.00 0.05 0.09 -0.01 0.01 -0.33 0.06 -0.09 7 8 9 A A A Frequencies -- 567.4149 668.8597 730.5930 Red. masses -- 2.6447 2.0084 1.1030 Frc consts -- 0.5017 0.5294 0.3469 IR Inten -- 0.5532 0.2288 4.0969 Raman Activ -- 6.4938 1.1968 15.1167 Depolar (P) -- 0.7499 0.7500 0.6007 Depolar (U) -- 0.8571 0.8571 0.7506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 3 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 4 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 5 6 -0.12 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 6 6 0.12 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 7 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 8 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 9 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 10 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 11 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 12 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 13 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 14 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 15 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.08 0.27 16 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.4892 867.8124 896.4119 Red. masses -- 1.2067 1.2975 1.4424 Frc consts -- 0.4432 0.5757 0.6829 IR Inten -- 45.8064 0.7122 1.1235 Raman Activ -- 9.6705 107.7373 4.5559 Depolar (P) -- 0.6674 0.2146 0.7495 Depolar (U) -- 0.8005 0.3534 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 0.05 0.02 -0.04 0.02 2 6 -0.06 -0.01 -0.04 0.04 -0.04 -0.01 0.11 0.03 0.05 3 6 -0.06 0.01 -0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 4 6 0.01 -0.05 0.00 0.02 -0.02 0.05 -0.02 -0.04 -0.02 5 6 0.01 -0.01 0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 6 6 0.01 0.01 0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 7 1 0.37 0.04 0.29 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 8 1 0.37 -0.04 0.29 -0.04 0.04 -0.07 0.09 -0.01 0.12 9 1 -0.14 -0.09 -0.11 0.32 0.17 0.21 0.29 0.13 0.18 10 1 0.36 0.11 0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 11 1 0.36 -0.11 0.29 0.24 -0.04 0.03 0.44 -0.11 0.32 12 1 -0.14 0.09 -0.11 0.32 -0.17 0.21 -0.29 0.12 -0.18 13 1 -0.06 0.01 -0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 14 1 -0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 15 1 -0.06 -0.01 -0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.06 16 1 -0.02 0.00 0.00 -0.38 0.06 -0.09 0.00 -0.02 -0.03 13 14 15 A A A Frequencies -- 966.5997 1045.3117 1090.3205 Red. masses -- 1.0261 1.7383 1.2144 Frc consts -- 0.5649 1.1191 0.8506 IR Inten -- 0.4531 16.8346 18.8110 Raman Activ -- 7.3384 11.3167 6.4975 Depolar (P) -- 0.6261 0.0496 0.1020 Depolar (U) -- 0.7701 0.0946 0.1852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 6 0.00 -0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 6 0.00 0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 5 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.02 6 6 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.02 7 1 -0.02 -0.01 -0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 8 1 -0.02 0.01 -0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 9 1 0.04 0.01 0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 10 1 0.06 0.01 0.02 -0.33 0.15 0.42 0.38 0.03 0.18 11 1 0.06 -0.01 0.02 -0.33 -0.15 0.42 0.39 -0.03 0.18 12 1 0.04 -0.01 0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 13 1 0.18 -0.43 -0.15 -0.10 0.01 -0.05 -0.08 0.03 -0.02 14 1 -0.10 0.42 -0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 15 1 0.18 0.43 -0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 16 1 -0.09 -0.42 -0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1098.1111 1115.8912 1145.9617 Red. masses -- 1.1650 1.1510 1.2012 Frc consts -- 0.8277 0.8445 0.9294 IR Inten -- 16.0074 0.6078 12.5460 Raman Activ -- 1.8845 0.4082 0.8751 Depolar (P) -- 0.7498 0.7488 0.7499 Depolar (U) -- 0.8570 0.8564 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 0.02 2 6 0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 3 6 -0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 4 6 0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 5 6 -0.05 0.01 -0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 6 6 0.05 0.01 0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 7 1 0.02 -0.04 -0.02 0.20 0.02 0.14 0.43 0.09 0.34 8 1 -0.03 -0.04 0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 9 1 0.30 0.07 0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 10 1 0.27 0.05 0.16 -0.09 -0.02 -0.07 -0.12 -0.04 -0.14 11 1 -0.26 0.04 -0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 12 1 -0.30 0.07 -0.14 0.06 0.00 0.02 -0.20 0.09 -0.13 13 1 0.44 -0.08 0.21 0.28 0.07 0.16 -0.08 -0.03 -0.04 14 1 0.13 -0.11 0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 15 1 -0.44 -0.08 -0.21 -0.28 0.07 -0.16 0.08 -0.02 0.04 16 1 -0.13 -0.11 -0.06 0.54 0.00 0.12 -0.25 -0.01 -0.07 19 20 21 A A A Frequencies -- 1176.1309 1176.7798 1213.3706 Red. masses -- 1.2670 1.2216 1.4728 Frc consts -- 1.0326 0.9967 1.2776 IR Inten -- 19.5534 40.2657 1.0127 Raman Activ -- 0.9333 1.1232 12.8692 Depolar (P) -- 0.6426 0.5839 0.1321 Depolar (U) -- 0.7824 0.7373 0.2333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.08 0.01 0.06 -0.07 0.01 0.04 2 6 0.01 0.02 0.00 0.00 0.00 -0.03 0.07 0.08 -0.05 3 6 -0.01 0.00 -0.03 0.01 -0.02 -0.01 0.07 -0.08 -0.05 4 6 0.08 -0.01 0.06 0.01 0.02 0.01 -0.07 -0.01 0.04 5 6 0.09 -0.01 0.04 0.00 0.02 0.00 -0.02 -0.01 -0.01 6 6 -0.03 -0.02 -0.01 0.08 0.00 0.04 -0.02 0.01 -0.01 7 1 -0.01 0.11 0.04 -0.06 0.10 0.00 -0.17 0.46 0.02 8 1 -0.05 -0.06 -0.02 -0.03 -0.14 0.04 -0.17 -0.46 0.02 9 1 0.07 0.09 0.06 -0.57 -0.03 -0.18 -0.17 0.26 0.11 10 1 0.15 -0.01 -0.02 -0.26 -0.05 -0.20 0.28 0.04 -0.01 11 1 -0.30 0.04 -0.18 0.04 0.02 -0.09 0.28 -0.04 -0.01 12 1 -0.57 0.05 -0.19 -0.14 -0.07 0.00 -0.17 -0.26 0.11 13 1 -0.42 0.15 -0.17 -0.05 0.03 -0.02 0.14 -0.06 0.06 14 1 -0.39 0.14 -0.11 -0.12 0.07 -0.04 0.12 -0.06 0.04 15 1 0.09 0.02 0.04 -0.41 -0.15 -0.17 0.14 0.06 0.06 16 1 0.03 -0.02 0.00 -0.40 -0.16 -0.12 0.13 0.06 0.05 22 23 24 A A A Frequencies -- 1231.0440 1350.0155 1387.0968 Red. masses -- 1.5184 1.8531 1.5030 Frc consts -- 1.3557 1.9898 1.7038 IR Inten -- 0.4104 0.6842 0.0017 Raman Activ -- 5.5493 41.4244 1.6359 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 2 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 3 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 4 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 5 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 6 6 0.01 0.00 0.01 0.02 -0.17 0.00 0.03 0.00 -0.10 7 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 8 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 9 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 10 1 0.39 -0.12 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 11 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 12 1 0.20 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 13 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.09 -0.34 -0.07 14 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.12 15 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.08 -0.35 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 25 26 27 A A A Frequencies -- 1401.4477 1438.7906 1597.5494 Red. masses -- 1.4778 1.5589 1.2298 Frc consts -- 1.7101 1.9013 1.8493 IR Inten -- 0.0230 0.4907 2.9586 Raman Activ -- 4.8442 5.4962 5.3777 Depolar (P) -- 0.7500 0.3051 0.7500 Depolar (U) -- 0.8571 0.4676 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 2 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 3 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 4 6 -0.05 0.01 0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 5 6 -0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 7 1 -0.16 0.27 0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 8 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 9 1 0.21 -0.21 -0.11 0.22 -0.21 -0.10 0.10 -0.34 -0.09 10 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 11 1 0.06 0.00 0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 12 1 -0.21 -0.21 0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 13 1 0.17 -0.33 -0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 14 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 15 1 -0.17 -0.33 0.02 -0.07 0.15 -0.08 -0.01 0.00 -0.01 16 1 0.08 0.30 0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1937 1634.3020 1690.4978 Red. masses -- 1.1065 1.8238 1.2489 Frc consts -- 1.7389 2.8700 2.1028 IR Inten -- 2.7762 7.5472 3.7080 Raman Activ -- 4.4730 11.7829 12.2561 Depolar (P) -- 0.7500 0.4569 0.5171 Depolar (U) -- 0.8571 0.6272 0.6817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.03 0.18 0.01 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 7 1 0.01 -0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 8 1 0.00 -0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 9 1 0.00 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 10 1 0.01 0.00 0.00 0.26 -0.06 -0.33 -0.13 0.00 0.31 11 1 0.00 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 12 1 0.01 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 13 1 -0.01 -0.39 -0.31 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 14 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 -0.17 -0.26 0.18 15 1 0.01 -0.38 0.30 -0.05 0.15 -0.14 -0.02 0.25 -0.25 16 1 0.19 -0.40 -0.24 -0.14 0.15 0.08 -0.17 0.26 0.18 31 32 33 A A A Frequencies -- 1724.8802 1736.4228 3315.5812 Red. masses -- 1.8428 2.0139 1.0594 Frc consts -- 3.2304 3.5776 6.8616 IR Inten -- 2.7274 2.7258 1.8883 Raman Activ -- 16.6526 9.1939 7.4994 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.06 -0.08 0.08 0.09 0.01 -0.02 -0.01 2 6 0.04 -0.11 -0.03 0.09 -0.09 -0.09 0.01 0.01 -0.02 3 6 0.04 0.11 -0.03 -0.09 -0.09 0.09 -0.01 0.01 0.02 4 6 -0.05 -0.07 0.05 0.08 0.09 -0.09 -0.01 -0.02 0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 7 1 -0.08 0.12 0.04 -0.10 0.36 0.05 -0.15 -0.14 0.21 8 1 -0.07 -0.12 0.04 0.10 0.36 -0.06 0.14 -0.14 -0.21 9 1 0.07 -0.39 -0.09 0.07 -0.39 -0.04 -0.05 -0.07 0.16 10 1 0.10 0.05 -0.26 0.16 0.07 -0.34 -0.02 0.30 -0.04 11 1 0.10 -0.05 -0.26 -0.16 0.07 0.35 0.02 0.29 0.04 12 1 0.07 0.38 -0.09 -0.07 -0.40 0.05 0.05 -0.07 -0.16 13 1 0.04 -0.22 -0.22 -0.02 0.00 -0.01 -0.21 -0.22 0.34 14 1 -0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 -0.14 -0.25 15 1 0.04 0.22 -0.22 0.01 0.00 0.01 0.21 -0.23 -0.34 16 1 -0.11 0.23 0.19 0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2244 3323.4681 3331.6652 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9501 6.9152 7.0013 IR Inten -- 0.8514 11.0640 32.1086 Raman Activ -- 73.3319 77.1898 8.1718 Depolar (P) -- 0.7499 0.5722 0.7473 Depolar (U) -- 0.8571 0.7279 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 5 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.26 -0.24 0.37 -0.13 -0.12 0.18 0.18 0.17 -0.26 8 1 0.26 -0.24 -0.38 -0.13 0.13 0.19 -0.18 0.17 0.26 9 1 -0.02 -0.02 0.05 -0.10 -0.13 0.29 -0.10 -0.13 0.31 10 1 -0.01 0.21 -0.03 -0.04 0.54 -0.07 -0.03 0.45 -0.06 11 1 0.01 0.21 0.03 -0.04 -0.53 -0.07 0.03 0.46 0.06 12 1 0.02 -0.02 -0.05 -0.10 0.12 0.29 0.11 -0.13 -0.31 13 1 0.16 0.17 -0.26 0.07 0.07 -0.11 0.06 0.06 -0.10 14 1 -0.03 0.11 0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 15 1 -0.17 0.18 0.27 0.06 -0.07 -0.10 -0.07 0.07 0.11 16 1 0.03 0.11 -0.20 -0.01 -0.04 0.08 0.01 0.06 -0.10 37 38 39 A A A Frequencies -- 3334.7482 3348.0843 3395.4767 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9805 7.1998 7.5503 IR Inten -- 12.9233 14.2874 0.4604 Raman Activ -- 128.0904 227.1696 57.6981 Depolar (P) -- 0.0864 0.1188 0.7500 Depolar (U) -- 0.1591 0.2124 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 2 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 5 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 6 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 0.06 0.06 -0.09 -0.32 -0.30 0.46 0.02 0.02 -0.03 8 1 0.06 -0.06 -0.09 -0.32 0.30 0.46 -0.02 0.01 0.02 9 1 0.01 0.01 -0.03 0.07 0.09 -0.21 0.06 0.07 -0.17 10 1 0.01 -0.13 0.01 0.01 -0.18 0.02 -0.01 0.14 -0.01 11 1 0.01 0.14 0.02 0.01 0.19 0.02 0.01 0.14 0.01 12 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.16 13 1 0.26 0.28 -0.42 0.02 0.03 -0.04 0.16 0.17 -0.24 14 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.48 15 1 0.26 -0.27 -0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 16 1 -0.05 -0.19 0.33 0.00 -0.02 0.04 -0.06 -0.29 0.49 40 41 42 A A A Frequencies -- 3408.1903 3408.8667 3425.4629 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6117 7.6127 7.7081 IR Inten -- 12.5449 5.1461 20.2475 Raman Activ -- 17.3722 77.9351 37.8313 Depolar (P) -- 0.7423 0.7162 0.6928 Depolar (U) -- 0.8521 0.8346 0.8185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.05 0.01 0.04 -0.03 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.03 0.03 0.01 -0.06 -0.05 0.00 0.01 0.01 5 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.06 6 6 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.01 0.06 7 1 -0.05 -0.04 0.07 -0.04 -0.04 0.06 0.01 0.01 -0.01 8 1 0.03 -0.02 -0.04 -0.06 0.05 0.09 0.01 -0.01 -0.01 9 1 -0.20 -0.23 0.58 -0.13 -0.15 0.39 0.04 0.05 -0.12 10 1 0.04 -0.43 0.04 0.02 -0.29 0.03 -0.01 0.08 -0.01 11 1 -0.02 -0.27 -0.02 0.03 0.44 0.04 -0.01 -0.08 -0.01 12 1 0.13 -0.15 -0.37 -0.20 0.23 0.59 0.04 -0.05 -0.12 13 1 0.07 0.08 -0.11 0.02 0.02 -0.03 0.18 0.20 -0.28 14 1 0.02 -0.11 -0.18 0.01 -0.05 -0.09 0.06 -0.29 -0.48 15 1 -0.06 0.06 0.09 0.05 -0.05 -0.07 0.18 -0.20 -0.28 16 1 -0.02 -0.08 0.14 0.02 0.09 -0.15 0.06 0.29 -0.48 ------------------- - 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 -- 405.99265 498.02420 766.60987 X 0.99975 -0.00050 -0.02224 Y 0.00049 1.00000 -0.00004 Z 0.02224 0.00003 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17391 0.11298 Rotational constants (GHZ): 4.44526 3.62380 2.35418 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.9 (Joules/Mol) 95.29944 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.37 409.04 466.61 613.73 685.32 (Kelvin) 816.38 962.34 1051.16 1135.90 1248.59 1289.74 1390.72 1503.97 1568.73 1579.93 1605.52 1648.78 1692.19 1693.12 1745.77 1771.20 1942.37 1995.72 2016.37 2070.10 2298.51 2349.80 2351.39 2432.25 2481.71 2498.32 4770.38 4775.62 4781.72 4793.52 4797.95 4817.14 4885.33 4903.62 4904.59 4928.47 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122928 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.704 74.874 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.743 9.203 Vibration 1 0.624 1.884 2.476 Vibration 2 0.683 1.703 1.508 Vibration 3 0.709 1.627 1.288 Vibration 4 0.788 1.412 0.870 Vibration 5 0.833 1.303 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286641D-56 -56.542662 -130.194291 Total V=0 0.205225D+14 13.312231 30.652545 Vib (Bot) 0.695861D-69 -69.157477 -159.240976 Vib (Bot) 1 0.121275D+01 0.083772 0.192892 Vib (Bot) 2 0.674724D+00 -0.170874 -0.393451 Vib (Bot) 3 0.578138D+00 -0.237968 -0.547942 Vib (Bot) 4 0.409564D+00 -0.387678 -0.892663 Vib (Bot) 5 0.352224D+00 -0.453181 -1.043487 Vib (Bot) 6 0.271932D+00 -0.565540 -1.302204 Vib (V=0) 0.498214D+01 0.697416 1.605860 Vib (V=0) 1 0.181178D+01 0.258105 0.594310 Vib (V=0) 2 0.133979D+01 0.127038 0.292515 Vib (V=0) 3 0.126436D+01 0.101870 0.234565 Vib (V=0) 4 0.114633D+01 0.059310 0.136566 Vib (V=0) 5 0.111161D+01 0.045951 0.105806 Vib (V=0) 6 0.106916D+01 0.029044 0.066876 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140935D+06 5.149018 11.856052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040718 -0.000030456 -0.000011036 2 6 -0.000015144 -0.000057731 -0.000020580 3 6 -0.000053429 0.000025442 0.000040066 4 6 0.000059921 0.000056115 -0.000043613 5 6 0.000072172 -0.000038499 0.000044769 6 6 -0.000005040 0.000051121 -0.000085040 7 1 -0.000002080 0.000019748 -0.000002406 8 1 -0.000003040 0.000010355 0.000005334 9 1 0.000016212 0.000013122 0.000039948 10 1 0.000013974 0.000011444 -0.000009674 11 1 0.000017420 -0.000010141 -0.000013810 12 1 -0.000015170 0.000005278 -0.000006214 13 1 0.000010128 -0.000009521 0.000013462 14 1 -0.000023131 -0.000010693 0.000008067 15 1 -0.000022960 -0.000001296 0.000000937 16 1 -0.000009115 -0.000034288 0.000039788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085040 RMS 0.000031410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074094 RMS 0.000012206 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. ITU= 0 Eigenvalues --- -0.05396 0.00175 0.00983 0.01107 0.01413 Eigenvalues --- 0.01534 0.01707 0.01867 0.01935 0.02215 Eigenvalues --- 0.02508 0.02532 0.02936 0.02996 0.03282 Eigenvalues --- 0.04063 0.05046 0.05158 0.05585 0.06088 Eigenvalues --- 0.06293 0.06591 0.06984 0.07999 0.12076 Eigenvalues --- 0.14477 0.14728 0.19107 0.31871 0.33535 Eigenvalues --- 0.35601 0.37109 0.39325 0.39360 0.39557 Eigenvalues --- 0.39687 0.39719 0.39841 0.40557 0.49568 Eigenvalues --- 0.49934 0.55448 Eigenvectors required to have negative eigenvalues: R19 R8 R11 D33 A32 1 0.50596 0.43940 0.19681 0.17571 0.17480 D1 D13 R16 D2 A17 1 -0.17290 0.17256 0.17182 -0.15941 -0.15899 Angle between quadratic step and forces= 56.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051684 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 -0.00001 0.00000 -0.00007 -0.00007 2.58895 R2 2.02354 0.00000 0.00000 -0.00005 -0.00005 2.02349 R3 2.03015 0.00000 0.00000 -0.00004 -0.00004 2.03011 R4 2.63502 0.00002 0.00000 0.00011 0.00011 2.63512 R5 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R6 2.58878 0.00007 0.00000 0.00017 0.00017 2.58895 R7 2.03045 0.00001 0.00000 0.00000 0.00000 2.03045 R8 4.17709 -0.00003 0.00000 -0.00162 -0.00162 4.17547 R9 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R10 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R11 4.69736 -0.00002 0.00000 -0.00178 -0.00178 4.69558 R12 2.59993 0.00006 0.00000 0.00011 0.00011 2.60004 R13 4.50876 -0.00001 0.00000 -0.00067 -0.00067 4.50808 R14 2.02910 0.00000 0.00000 0.00001 0.00001 2.02912 R15 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R16 4.50762 0.00000 0.00000 0.00047 0.00047 4.50808 R17 2.02916 0.00000 0.00000 -0.00004 -0.00004 2.02912 R18 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R19 4.17406 0.00001 0.00000 0.00140 0.00140 4.17547 A1 2.10899 0.00000 0.00000 -0.00022 -0.00022 2.10877 A2 2.09338 0.00000 0.00000 0.00036 0.00036 2.09373 A3 2.00087 0.00000 0.00000 0.00019 0.00019 2.00107 A4 2.12024 0.00000 0.00000 -0.00016 -0.00016 2.12008 A5 2.07544 -0.00001 0.00000 0.00003 0.00003 2.07547 A6 2.06421 0.00000 0.00000 0.00006 0.00006 2.06427 A7 2.12031 0.00000 0.00000 -0.00023 -0.00023 2.12008 A8 2.06416 0.00000 0.00000 0.00011 0.00011 2.06427 A9 2.07536 0.00000 0.00000 0.00012 0.00012 2.07547 A10 1.77297 0.00000 0.00000 0.00019 0.00019 1.77317 A11 2.09356 0.00001 0.00000 0.00017 0.00017 2.09373 A12 2.10902 -0.00001 0.00000 -0.00024 -0.00024 2.10877 A13 1.62270 -0.00001 0.00000 -0.00006 -0.00006 1.62264 A14 1.80541 0.00000 0.00000 -0.00024 -0.00024 1.80517 A15 2.00117 0.00000 0.00000 -0.00010 -0.00010 2.00107 A16 1.52752 0.00000 0.00000 -0.00014 -0.00014 1.52738 A17 1.93263 0.00001 0.00000 0.00065 0.00065 1.93328 A18 1.90475 0.00000 0.00000 0.00013 0.00013 1.90489 A19 1.58826 -0.00001 0.00000 0.00028 0.00028 1.58854 A20 1.72054 -0.00001 0.00000 0.00001 0.00001 1.72055 A21 2.08991 0.00001 0.00000 0.00020 0.00020 2.09010 A22 2.09431 -0.00001 0.00000 -0.00034 -0.00034 2.09397 A23 1.30776 0.00000 0.00000 0.00041 0.00041 1.30817 A24 2.05324 0.00001 0.00000 -0.00002 -0.00002 2.05322 A25 2.01001 0.00000 0.00000 0.00004 0.00004 2.01004 A26 1.72120 0.00000 0.00000 -0.00065 -0.00065 1.72055 A27 2.08959 0.00000 0.00000 0.00051 0.00051 2.09010 A28 2.09423 0.00000 0.00000 -0.00025 -0.00026 2.09397 A29 1.30774 0.00000 0.00000 0.00043 0.00043 1.30817 A30 2.05371 -0.00001 0.00000 -0.00049 -0.00049 2.05322 A31 2.00982 0.00000 0.00000 0.00022 0.00022 2.01004 A32 1.17754 0.00001 0.00000 0.00049 0.00049 1.17803 A33 1.77357 0.00000 0.00000 -0.00041 -0.00041 1.77317 A34 1.49976 -0.00001 0.00000 -0.00041 -0.00041 1.49935 A35 1.80518 -0.00001 0.00000 -0.00001 -0.00001 1.80517 A36 1.49894 0.00001 0.00000 0.00042 0.00042 1.49935 A37 1.60171 0.00001 0.00000 -0.00018 -0.00018 1.60154 A38 1.90521 0.00000 0.00000 -0.00032 -0.00032 1.90489 A39 1.58868 0.00000 0.00000 -0.00014 -0.00014 1.58854 A40 1.60213 -0.00001 0.00000 -0.00059 -0.00059 1.60154 D1 0.58288 0.00000 0.00000 -0.00071 -0.00071 0.58217 D2 -2.79295 -0.00001 0.00000 -0.00103 -0.00103 -2.79398 D3 -2.99993 0.00001 0.00000 0.00021 0.00021 -2.99972 D4 -0.09258 0.00000 0.00000 -0.00011 -0.00011 -0.09269 D5 -1.76467 0.00000 0.00000 0.00073 0.00073 -1.76394 D6 1.79622 -0.00001 0.00000 -0.00019 -0.00019 1.79603 D7 0.00023 -0.00001 0.00000 -0.00023 -0.00023 0.00000 D8 2.90870 0.00000 0.00000 -0.00021 -0.00021 2.90849 D9 -2.90858 0.00001 0.00000 0.00010 0.00010 -2.90849 D10 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D11 1.02546 0.00001 0.00000 0.00074 0.00074 1.02620 D12 2.99906 0.00001 0.00000 0.00066 0.00066 2.99972 D13 -0.58236 0.00001 0.00000 0.00018 0.00018 -0.58217 D14 1.44833 0.00001 0.00000 0.00085 0.00085 1.44918 D15 -1.88156 0.00001 0.00000 0.00073 0.00073 -1.88083 D16 0.09204 0.00001 0.00000 0.00065 0.00065 0.09269 D17 2.79381 0.00000 0.00000 0.00017 0.00017 2.79398 D18 -1.45869 0.00001 0.00000 0.00084 0.00084 -1.45785 D19 -0.88230 0.00000 0.00000 -0.00002 -0.00002 -0.88231 D20 -3.01318 0.00000 0.00000 -0.00038 -0.00038 -3.01356 D21 -3.06326 0.00000 0.00000 -0.00019 -0.00019 -3.06346 D22 1.08904 -0.00001 0.00000 -0.00056 -0.00056 1.08848 D23 -0.43960 0.00001 0.00000 -0.00016 -0.00016 -0.43976 D24 -1.79235 0.00000 0.00000 -0.00032 -0.00032 -1.79266 D25 1.81240 -0.00001 0.00000 -0.00155 -0.00155 1.81086 D26 0.00011 0.00001 0.00000 -0.00011 -0.00011 0.00000 D27 -1.35264 0.00001 0.00000 -0.00026 -0.00026 -1.35290 D28 2.25211 -0.00001 0.00000 -0.00149 -0.00149 2.25062 D29 1.35253 0.00000 0.00000 0.00037 0.00037 1.35290 D30 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D31 -2.67866 -0.00002 0.00000 -0.00101 -0.00101 -2.67966 D32 -2.25075 0.00001 0.00000 0.00013 0.00013 -2.25062 D33 2.67968 0.00001 0.00000 -0.00002 -0.00002 2.67966 D34 0.00125 -0.00001 0.00000 -0.00125 -0.00125 0.00000 D35 2.02496 0.00001 0.00000 0.00071 0.00071 2.02568 D36 -2.18842 0.00001 0.00000 0.00140 0.00140 -2.18702 D37 -0.25381 0.00002 0.00000 0.00190 0.00190 -0.25192 D38 -1.02628 0.00001 0.00000 0.00008 0.00008 -1.02620 D39 1.88107 0.00000 0.00000 -0.00024 -0.00024 1.88083 D40 0.88163 0.00001 0.00000 0.00068 0.00068 0.88231 D41 3.01246 0.00001 0.00000 0.00110 0.00110 3.01356 D42 -1.25998 0.00001 0.00000 0.00130 0.00130 -1.25868 D43 -1.22435 0.00001 0.00000 0.00100 0.00100 -1.22335 D44 0.90648 0.00001 0.00000 0.00142 0.00142 0.90789 D45 2.91722 0.00001 0.00000 0.00162 0.00162 2.91884 D46 3.06256 0.00001 0.00000 0.00090 0.00090 3.06346 D47 -1.08980 0.00001 0.00000 0.00132 0.00132 -1.08848 D48 0.92095 0.00001 0.00000 0.00151 0.00151 0.92246 D49 1.25910 -0.00001 0.00000 -0.00042 -0.00042 1.25868 D50 -0.92186 -0.00001 0.00000 -0.00060 -0.00060 -0.92246 D51 1.22353 0.00000 0.00000 -0.00018 -0.00018 1.22335 D52 -0.90736 -0.00001 0.00000 -0.00054 -0.00054 -0.90789 D53 -2.91826 -0.00001 0.00000 -0.00058 -0.00058 -2.91884 D54 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D55 1.79258 0.00000 0.00000 0.00008 0.00008 1.79266 D56 -1.81070 0.00000 0.00000 -0.00016 -0.00016 -1.81086 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002319 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-2.473268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RHF\3-21G\C6H10\SCAN-USER-1\20-Mar-2011\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title Ca rd Required\\0,1\C,0.1041645686,0.0226598884,0.1011988002\C,-0.0244744 485,-0.1841159829,1.4494282051\C,1.0872584238,-0.2168148202,2.29044572 96\C,2.3566515376,-0.0433589878,1.8054327464\C,2.2074704115,1.95691877 61,0.8766726873\C,1.1106738745,1.9880722204,0.0466354252\H,-0.99852950 71,-0.1065810454,1.89628739\H,0.9246408644,-0.1630420676,3.3511759079\ H,0.9578060697,-0.3438728288,-0.4313330339\H,-0.7705476921,0.173407745 7,-0.5040246941\H,3.1816489058,0.0581911649,2.485990679\H,2.6234893624 ,-0.3919760478,0.8287839987\H,3.1905691184,1.8560069326,0.4568105634\H ,2.1680789376,2.4350488323,1.8339786134\H,1.2447980606,1.911464102,-1. 015982972\H,0.2182021639,2.4914522947,0.3576305966\\Version=EM64L-G09R evB.01\State=1-A\HF=-231.6032083\RMSD=7.078e-10\RMSF=3.141e-05\ZeroPoi nt=0.1518693\Thermal=0.1575584\Dipole=0.0992277,0.1603457,-0.1254049\D ipoleDeriv=0.0560078,-0.0054239,0.0099225,0.0587919,0.0531476,0.024387 9,0.0671414,0.0010714,0.0889158,0.0966288,-0.0442879,-0.0431391,-0.241 0819,-0.309572,-0.1184397,-0.1002655,0.0828201,-0.1155222,-0.1331458,- 0.0730295,-0.028988,0.1722276,-0.319478,0.188236,0.0298819,0.0505417,0 .1262217,0.1051103,-0.002148,0.0506857,-0.0409749,0.0549145,-0.0510301 ,-0.0051672,0.0068452,0.0366597,0.0123197,0.0757311,-0.0763854,-0.0513 293,-0.2058085,0.1106484,0.0585114,0.1204238,0.0494649,0.0328731,-0.14 67913,0.048709,-0.0990669,-0.1975619,0.0710653,-0.0894265,-0.0442304,0 .0209229,-0.0936321,-0.0109423,0.0685327,0.0639666,0.1562666,-0.006223 7,0.0791394,0.0160896,0.025792,0.0548443,-0.009733,0.0344273,-0.008287 5,0.1582079,-0.0566754,0.0267623,0.02193,-0.1247118,-0.0477882,0.06524 09,0.0495426,0.018825,0.0647305,-0.0315456,0.0080464,-0.0375206,0.0206 452,-0.0535147,0.0186527,-0.0993372,-0.0156704,0.1033987,-0.0214017,-0 .0855998,-0.0107696,-0.0007661,-0.0516129,0.0134618,-0.0849884,0.03318 72,0.1019923,0.0153857,-0.099228,-0.0141952,-0.001358,0.0323233,0.0199 141,-0.0144841,0.0255897,0.0659992,-0.0226936,0.0254153,-0.0705519,-0. 0605319,-0.077863,-0.0192816,0.044731,-0.0331228,0.1059437,-0.0467229, 0.0555647,-0.0479554,0.043412,0.0238577,-0.0252621,0.0186237,0.0011276 ,0.035856,-0.0616866,-0.0126914,-0.0856515,-0.0323652,0.0646602,0.0525 158,0.0187122,0.0554203,0.1012216,0.0240495,0.0074229,0.0107021,-0.094 4368,-0.0210686,0.091383,0.0034355,0.0603978,0.0307417,-0.0173534,0.03 44928,0.0004509,0.0176579\Polar=69.390846,6.664231,50.2975571,6.139810 7,-9.7243634,65.3545112\PolarDeriv=-0.0735471,2.1126301,8.0406526,1.60 77484,-3.1991642,-1.2563183,0.6749566,1.9491928,13.0158767,-2.3001991, -5.5899307,-3.4081566,-2.077785,-4.8749109,-10.8135254,-2.9079005,0.68 34336,-1.5187549,1.2252073,-1.5155273,5.6160679,1.6619601,-0.1889993,- 1.2827783,-2.4737957,-3.0831477,-5.5790699,1.5338934,2.1038625,1.76532 16,1.9131083,4.5892036,16.5359718,5.0424942,-2.175635,1.1315395,-3.596 2278,-1.3224617,-17.7728855,-4.7756273,4.2624521,0.8241477,2.255153,-1 .4152986,-4.9531018,0.4902259,3.3594541,-2.7817008,1.3048965,-0.427326 5,-0.8909169,-0.8655341,-2.5756733,-0.6239349,2.8094413,-1.0272743,8.9 842919,1.8761769,-3.8807063,0.6080173,-4.0200856,5.5773033,12.6587658, -0.8607311,-2.9808947,1.3349269,-0.8055876,-2.3440757,-10.3206163,-2.2 826964,3.7799949,1.0965927,-2.5010019,5.9083611,16.2325564,0.6443598,- 3.8003391,-0.0105178,4.7502112,1.0722878,-10.1552274,-0.600603,3.75529 69,-2.0643049,0.4042315,2.3243554,16.7325326,-0.8311814,-6.1146278,-2. 4133536,1.9640888,-6.6251093,-20.7521071,0.0847088,4.989707,0.5764561, -2.2285902,-3.9924474,-8.9199027,1.1527803,-0.7343096,4.4395078,-0.975 5824,-1.0470918,-11.5545614,0.3031403,4.9784368,3.1519687,-8.24384,-0. 919505,-0.2647877,3.0028753,0.286669,-1.2944505,0.5647096,-1.6820806,- 0.5959712,-0.9248013,0.5632143,-0.1015638,2.5329049,0.2692949,0.280609 ,-2.473148,-0.4497719,1.9218885,-0.6285844,-0.3718235,-0.2016923,1.644 3638,0.1348489,-1.0684439,-0.529272,-0.0592109,-0.6942674,-0.5763298,1 .7796039,0.8578578,0.4054676,0.1540846,0.3658841,-1.2952045,-1.2035047 ,9.9435934,1.2415805,-1.1205516,-0.0325992,-1.5850112,1.2610738,1.6195 832,-0.7421693,0.3957509,-4.6943665,0.6323159,-0.8724337,-0.5673092,-0 .6998347,0.3126167,-0.8133054,0.5615042,-1.5737506,-3.5046022,-6.34740 68,-0.0778921,-0.1279989,-3.9292193,0.1246606,-2.1788395,0.4827899,-1. 2977094,-0.0728356,0.4027185,-0.5995064,0.2190194,-2.6126758,-0.016600 5,-0.1535254,-3.2707025,-0.205187,-4.0521837,6.6679192,-0.4732115,0.20 37644,3.5274621,-0.134444,2.0566651,0.1929151,0.9137004,-0.1988716,0.2 466971,1.0681993,0.1401968,2.8468257,-0.0279819,0.0830415,3.6186546,-0 .3166023,3.5516023,2.5877099,-1.1521283,0.6805469,-0.774347,0.3234048, 0.5644719,-0.2530503,0.5655551,-4.7042733,0.4643259,-0.7086466,-1.0499 612,-1.4634228,1.2740495,-0.3318235,1.7161132,-1.5876542,-2.4657206,8. 1624493,1.4839687,0.3930995,-2.0643387,-0.127573,0.8091884,-0.4238966, 1.8561189,2.1163994,0.0604006,-1.1256149,0.3094572,-2.1843099,-0.31685 04,-0.3770767,2.3461913,0.8133253,-1.1121771,1.108921,1.0228709,0.2491 248,0.8758093,-0.0560346,-0.2411004,-0.0671107,0.7357475,5.168659,0.44 92538,2.0786732,1.3662012,0.6835415,0.7851318,1.4784607,1.0375052,3.18 19849,4.4568667,-0.038495,0.8272524,0.2883905,-1.688219,-0.1390823,0.8 260412,0.3420268,0.6223544,2.1983932,-0.1490361,-2.062188,-0.2905646,- 0.2378219,0.0785181,-0.5182821,0.3685842,1.7194748,-9.1978455,-4.33821 44,3.2504014,-1.536424,-0.1087019,0.1435266,-0.5521223,1.4752081,-2.15 81165,5.4097933,-0.0209109,-0.0347796,-0.1689278,0.9660441,-0.7324169, 0.2971336,-1.0678198,1.0457565,-0.3654791\HyperPolar=-4.852528,4.41067 95,-14.2953405,-34.3297622,0.6668642,11.3278159,16.4882451,1.9348172,- 1.1355985,4.3389107\PG=C01 [X(C6H10)]\NImag=1\\0.67253231,-0.18803496, 0.14317520,0.02113627,0.02148260,0.80746104,-0.14951874,-0.01823378,0. 06403933,0.77151283,0.01506222,-0.06582609,0.03943215,-0.02522761,0.19 289668,-0.00833880,-0.02806493,-0.40674880,-0.04467368,-0.04599881,0.7 5992633,0.04563554,0.07294197,-0.07771607,-0.25667761,0.01538839,-0.02 488840,0.74077729,0.00109271,0.00757413,0.00790419,0.00078583,-0.07853 741,-0.00852241,0.03169712,0.18957052,-0.03036878,0.02109417,-0.045635 39,-0.12432625,0.00543727,-0.21480345,-0.03383989,-0.00399507,0.794267 49,-0.02254480,-0.03153739,0.02954443,-0.06883437,-0.00371214,-0.04837 378,-0.37353074,-0.03425728,0.12663023,0.81024328,-0.02972038,-0.05666 100,0.03894060,-0.03725377,0.01103852,-0.06422815,0.04165186,-0.065951 76,0.00854225,0.00621179,0.13164166,0.01390713,0.03804966,-0.03244185, 0.00042844,-0.00053451,0.06534027,0.05593679,-0.00249596,-0.18300642,- 0.01029910,0.17193693,0.68179954,-0.03112323,-0.05152233,0.03167893,-0 .02436427,-0.00087976,-0.04916274,0.04909742,0.00005996,0.00472063,-0. 03856159,-0.04814601,0.02908465,0.74605576,0.02102429,0.04827146,-0.03 916390,0.02875892,-0.00546474,0.06314465,-0.08259852,-0.01748741,-0.00 311229,0.03086675,0.06192991,-0.05860997,-0.00101735,0.18563256,-0.031 37702,-0.05980620,0.03597762,-0.02846828,0.00956965,-0.06394873,0.0805 7635,0.01343660,0.00209245,-0.03313514,-0.07581899,0.03407849,0.015548 81,0.23556012,0.64310759,0.03268839,0.08872809,-0.05108942,0.02822365, -0.01716748,0.08901401,-0.08408474,-0.00567089,-0.01296123,0.03493062, 0.07330414,-0.04795568,-0.29092921,-0.05129000,-0.09772752,0.64140239, 0.04888991,0.05755650,-0.04131334,0.02343922,-0.02010971,0.07435071,-0 .06486544,-0.00253749,-0.00997388,0.03207311,0.04434359,-0.02713118,0. 06710516,-0.11753482,0.04371816,-0.24437005,0.19982822,0.01271413,0.02 790459,-0.03264153,0.01150017,0.00200312,0.02549105,-0.03473254,0.0047 8302,-0.00713491,0.01622824,0.03468984,-0.02602331,-0.14761220,-0.0444 2148,-0.22201089,0.03582357,0.04877344,0.73330071,0.00063399,0.0008061 9,-0.00220280,-0.31318341,0.02159219,0.11121057,-0.02362658,0.00208974 ,0.01624110,-0.00204302,0.00079254,-0.00494990,0.00035082,0.00010576,- 0.00000825,-0.00013265,0.00020274,0.00009585,0.33533574,-0.00272186,0. 01080655,0.00012033,0.02737911,-0.05001308,-0.00141715,-0.00295573,0.0 0429332,-0.00443392,0.00190704,0.00944728,-0.00106905,0.00286597,-0.00 261489,0.00300068,-0.00393682,-0.00273208,-0.00178057,-0.02376167,0.03 363783,0.03685035,-0.00609049,-0.01410127,0.11216383,-0.00328623,-0.12 202564,-0.02433346,0.00152161,0.01256621,-0.00304566,-0.00061900,-0.00 277335,-0.00051263,0.00052913,-0.00059604,0.00049998,0.00036619,0.0000 1627,-0.12040099,0.00572865,0.12926274,-0.00475599,0.00097621,-0.00231 793,0.00789353,-0.00122968,-0.03315840,-0.07804363,-0.00290742,0.04464 947,-0.00371170,0.00509930,0.03839019,0.00024651,-0.00053267,0.0005248 7,-0.00082081,-0.00059792,-0.00031465,0.00108792,-0.00017893,0.0002152 1,0.08154438,0.00116267,0.00946972,-0.00177037,0.00472636,0.00413870,0 .00352842,-0.00625548,-0.04853803,-0.01971111,0.00118885,0.01056200,0. 00180040,0.00266478,-0.00288902,0.00320707,-0.00373318,-0.00240303,-0. 00201352,-0.00061539,-0.00463950,0.00013128,0.00049793,0.03244884,-0.0 0417098,-0.00050841,-0.00007967,0.00745147,-0.00122357,-0.01880070,0.0 4379913,-0.01460617,-0.35865573,-0.00096034,-0.00182766,-0.00952928,0. 00008560,-0.00016982,-0.00018911,0.00017283,-0.00004791,0.00036208,-0. 00058588,0.00048523,0.00121651,-0.04786846,0.01632895,0.38425768,-0.26 334668,0.09660239,0.11926407,0.00194860,-0.00097450,0.00884983,-0.0066 7483,-0.00175075,-0.00197584,0.00275736,0.00196393,-0.00453623,0.00268 283,-0.00345613,0.00210979,-0.00390905,-0.00854154,-0.00220826,0.00129 425,0.00295011,0.00040298,-0.00004507,0.00013095,0.00016739,0.28447375 ,0.10528493,-0.06293759,-0.06856476,-0.00202154,0.00473196,0.02321486, -0.01356984,-0.00469353,-0.00261207,0.00659288,0.01071357,-0.00626816, 0.00950494,-0.00998422,0.01037765,-0.01240156,-0.02753931,-0.00993399, 0.00030343,0.00695987,0.00287691,-0.00034872,-0.00097804,-0.00015890,- 0.09659210,0.07856353,0.12098122,-0.04927706,-0.14376341,0.03445526,-0 .01283171,-0.01177066,-0.00091738,0.00098840,0.00121367,0.00009308,-0. 00046812,-0.00188090,0.00028631,-0.00121947,0.00097286,-0.00144512,-0. 00147549,-0.00098310,-0.00048876,0.00045046,-0.00535530,-0.00003303,0. 00049337,0.00026323,-0.13435906,0.05305238,0.14848279,-0.27267407,0.04 389508,-0.14243711,0.00902143,-0.00047237,0.00801307,-0.00018439,0.001 30008,0.00199317,-0.00082951,-0.00026122,-0.00023563,0.00014976,-0.000 16400,-0.00002857,-0.00152274,0.00127874,-0.00072069,0.00124761,-0.001 56805,-0.00072560,0.00024124,-0.00003871,0.00024926,-0.01903104,0.0025 8865,-0.01647736,0.28323511,0.03963442,-0.04898367,0.01984445,0.009746 78,0.00254786,0.00644220,-0.00546370,0.00801539,0.00208000,0.00026146, 0.00100384,-0.00337604,0.00179831,-0.00354939,0.00254666,-0.00946510,- 0.00007118,-0.00542323,-0.00078056,-0.00628271,-0.00092415,0.00056581, 0.00017772,0.00044432,0.00966248,0.00138730,0.00806488,-0.04575223,0.0 4382350,-0.13330463,0.02666059,-0.16226394,-0.03537102,0.00369380,-0.0 1541321,0.00236269,0.00168272,-0.00568779,0.00138705,0.00001728,-0.000 40855,0.00042854,-0.00034617,0.00029805,-0.00034728,-0.00022261,0.0000 2341,0.00033462,-0.00056530,0.00114508,-0.00130696,-0.00001703,-0.0009 6314,0.01501525,-0.00184624,0.01196257,0.15092124,-0.02877177,0.170756 70,-0.00001773,0.00006041,0.00114779,-0.00421524,-0.00162426,0.0036493 9,-0.02118338,-0.00179001,-0.02729106,-0.24472958,-0.02637839,-0.14375 177,-0.00008552,-0.00011954,-0.00039266,0.00028954,0.00022573,0.000327 65,-0.00116886,0.00010452,-0.00092659,0.00111658,0.00068659,0.00042769 ,0.00037643,-0.00011694,-0.00011904,0.00004999,-0.00000760,-0.00014769 ,0.26063797,0.00322235,0.00089778,-0.00114581,-0.00015468,0.00795334,0 .00594905,-0.00839789,0.00315531,-0.00694269,-0.01842600,-0.04529153,- 0.02339125,0.00777939,-0.00049731,0.00763305,-0.00305668,-0.00341087,- 0.00114378,-0.00054908,0.00020854,-0.00039615,0.00084297,-0.00639899,0 .00026748,-0.00034400,-0.00092206,0.00033096,0.00021788,0.00051385,-0. 00003204,0.02767795,0.03953952,-0.00032837,0.00033054,-0.00112542,0.00 307550,-0.00063827,-0.00158271,0.01622207,0.00053255,0.01419691,-0.152 74167,-0.02530231,-0.19397019,-0.00086387,-0.00123837,-0.00093730,-0.0 0018611,-0.00003498,0.00002417,0.00062740,0.00000164,0.00041793,-0.000 59544,0.00116233,0.00138902,-0.00007022,0.00050319,0.00054517,-0.00041 301,-0.00019372,0.00020130,0.16014625,0.02600638,0.19763691,-0.0025321 2,0.00036758,0.00134497,0.00008106,-0.00058383,-0.00232693,0.00023015, 0.01176800,0.03549483,-0.08759076,0.02013807,0.06812041,-0.00157132,0. 00282268,-0.00151771,0.00132327,0.00168681,0.00036785,0.00026398,-0.00 055224,-0.00012848,-0.00502348,-0.00082886,0.00125089,-0.00123431,0.00 013333,-0.00206396,0.00045630,-0.00027247,-0.00014730,0.00894254,-0.00 995290,-0.02485583,0.08642990,0.00482130,0.01083016,-0.00790153,0.0061 2456,-0.00531373,0.01244448,-0.02187420,0.00494777,0.00737380,0.036363 17,-0.05871196,-0.11509989,0.01202734,-0.02852261,0.00858888,-0.013046 15,-0.00950083,-0.00665475,0.00019901,-0.00097553,0.00027080,-0.002461 73,0.00716517,0.00062056,-0.00013827,0.00029277,0.00001755,-0.00050135 ,-0.00091512,0.00021629,0.00060578,0.00199668,-0.00157806,-0.02294316, 0.07423835,-0.00293490,-0.00169577,0.00329710,-0.00357580,0.00209041,- 0.00491901,0.00851496,-0.00245171,-0.01025442,0.06739481,-0.10145638,- 0.32384228,-0.00207250,0.00716090,-0.00227107,0.00211485,0.00258233,0. 00181502,0.00008296,-0.00002121,-0.00004958,0.00197470,-0.00261332,0.0 0076560,-0.00102720,0.00019412,-0.00035659,-0.00009926,0.00038634,0.00 045676,0.00677572,-0.00682769,-0.01660440,-0.07566829,0.10246321,0.350 87538,-0.00032707,0.00029331,0.00009284,-0.00009292,-0.00008730,-0.000 16082,0.00040144,-0.00050259,-0.00072167,-0.00042396,0.00065163,0.0018 2182,-0.32111928,0.02933399,0.10763521,-0.02336543,0.00487554,0.014984 80,0.00002323,0.00001268,-0.00001687,0.00011098,-0.00009411,-0.0000121 2,-0.00013419,-0.00017401,-0.00002609,0.00003733,-0.00013425,0.0000068 7,0.00011035,-0.00017013,0.00018321,0.00034641,0.00000454,-0.00106122, 0.34324517,-0.00473931,-0.00879110,0.00648006,-0.00575579,-0.00057377, -0.00988867,0.01109891,-0.00031838,0.00068096,-0.01341273,-0.01561436, 0.01294250,0.01657998,-0.03409355,-0.03223537,0.01400186,0.01059649,0. 00558650,0.00004919,0.00057675,-0.00008099,0.00012963,0.00071188,0.000 13748,0.00024452,0.00130674,-0.00003706,0.00003791,0.00031069,-0.00005 766,0.00024420,0.00076486,0.00013445,-0.00153848,0.00125155,0.00048231 ,-0.03326249,0.04384891,-0.00000566,0.00203347,-0.00192494,0.00175324, 0.00070810,0.00181409,-0.00293865,-0.00015543,0.00043508,0.00391704,0. 00388820,-0.00428896,0.11897907,-0.02653554,-0.11109248,-0.02897398,0. 00162259,0.01092373,-0.00008473,-0.00017313,-0.00001186,-0.00009609,-0 .00010726,0.00003963,0.00004428,-0.00028429,0.00002290,-0.00005505,-0. 00035926,-0.00000380,-0.00011421,0.00013026,-0.00055068,0.00011530,-0. 00063229,0.00103673,-0.11750435,0.02045222,0.11312059,-0.00164944,-0.0 0133198,0.00016104,-0.00045381,0.00061654,-0.00143845,0.00198661,-0.00 160216,0.00001421,-0.00129973,-0.00244968,0.00141630,-0.07017785,0.011 70059,0.01521110,0.00658772,-0.01268708,-0.03048834,-0.00010854,-0.000 01378,-0.00000948,0.00011737,0.00013228,0.00009232,0.00008136,0.000386 40,-0.00001298,-0.00004403,-0.00025609,-0.00000965,-0.00014298,0.00065 853,-0.00021223,-0.00011509,0.00003666,-0.00033322,0.00178386,0.015820 92,0.02807738,0.06577629,-0.00429242,-0.00777927,0.00528626,-0.0049234 1,0.00126862,-0.00884524,0.01237237,0.00071597,0.00043661,-0.00475869, -0.02203707,0.00184426,-0.00073382,-0.09586631,-0.14977573,0.01239348, 0.01146451,0.00774607,-0.00003048,0.00037676,-0.00009499,-0.00005424,0 .00023437,0.00029240,0.00043748,0.00165985,0.00009023,-0.00011918,0.00 033239,0.00010558,0.00043228,0.00088433,0.00020515,-0.00011917,0.00024 256,0.00025832,0.00003303,0.00045811,-0.00066160,-0.01016439,0.1071771 2,0.00197388,0.00351795,-0.00210941,0.00140113,-0.00078545,0.00330903, -0.00539645,0.00178022,0.00080936,0.00289898,0.00959621,-0.00072265,0. 01419249,-0.13754111,-0.31067454,-0.00057421,-0.01208463,-0.01892632,0 .00000796,-0.00017846,0.00007193,-0.00000881,-0.00035368,-0.00002487,- 0.00012202,-0.00047131,-0.00001425,0.00004648,-0.00018595,0.00000417,0 .00026452,-0.00068409,0.00035344,0.00007933,0.00019709,0.00009569,-0.0 0146318,-0.00493946,-0.00929619,-0.01033819,0.14148138,0.33638574,-0.0 0299848,-0.00453302,0.00499490,-0.00064637,0.00038026,-0.00305264,0.00 246359,-0.00080385,0.00121834,-0.00204627,-0.00229325,0.00056966,0.004 32533,-0.00163115,-0.03737897,-0.06575725,0.01746237,0.04715116,0.0000 1616,0.00015667,-0.00006842,-0.00002666,0.00018728,-0.00006529,0.00076 193,0.00062397,0.00008136,-0.00049284,-0.00003279,0.00004591,0.0000026 0,0.00039320,-0.00003147,0.00002868,0.00036734,0.00000405,0.00158935,- 0.00223591,0.00112002,-0.00364615,0.00250961,-0.00383032,0.06793287,-0 .00936160,-0.01560306,0.01590478,-0.00364044,0.00008294,-0.01042288,0. 01097121,-0.00104028,0.00278755,-0.00520468,-0.00867676,0.00605636,-0. 00912654,0.01138869,-0.00982610,0.02671658,-0.03428267,-0.01729287,-0. 00014203,0.00071391,-0.00006765,0.00008687,0.00057030,-0.00005201,0.00 000383,0.00118833,0.00162870,-0.00015776,0.00077596,-0.00018030,0.0000 5593,0.00029287,-0.00004356,0.00001903,0.00129621,-0.00020348,-0.00028 153,-0.00664549,0.00205752,-0.00003444,0.00621456,-0.00239094,-0.01046 313,0.04283098,0.00216902,-0.00002927,-0.00176975,-0.00054345,0.000424 63,0.00108818,-0.00046514,0.00028562,-0.00028174,0.00037042,0.00002527 ,-0.00029455,0.00666017,-0.00371341,-0.01760818,0.03566396,-0.02761392 ,-0.36619529,0.00001286,0.00007657,0.00013402,0.00000004,-0.00004484,0 .00004408,-0.00117964,-0.00011857,0.00068764,0.00035385,0.00020524,0.0 0004373,0.00002369,0.00003786,0.00004649,-0.00006470,0.00013205,-0.000 13079,-0.00055150,0.00062700,0.00151589,-0.00278175,0.00021573,-0.0002 7525,-0.03915322,0.02948905,0.38945082,-0.00000190,-0.00947778,0.00235 876,-0.00069436,-0.00108065,-0.00516224,0.00341386,0.00049149,0.000522 76,-0.00178526,-0.00331056,0.00205290,-0.02497619,0.01619639,0.0084279 9,-0.27492371,0.13382270,0.07688325,0.00000937,0.00031298,0.00003583,0 .00006884,0.00018803,-0.00003351,-0.00000134,-0.00019383,0.00004555,0. 00033986,0.00049552,0.00013236,0.00001728,0.00025908,0.00004380,-0.000 03522,0.00041515,-0.00008966,-0.00218527,0.00273757,-0.00423360,0.0013 0439,-0.00298245,0.00086840,-0.00150649,0.00055871,-0.00051462,0.30095 614,-0.00132427,-0.02199973,0.00446427,-0.00374977,0.00117990,-0.01168 613,0.00985896,0.00083187,0.00234840,-0.00415612,-0.00773592,0.0053459 0,-0.00896003,0.01128165,-0.01017613,0.14899376,-0.10366732,-0.0428223 9,-0.00026158,0.00023699,0.00013508,0.00011259,0.00036791,0.00001803,- 0.00019843,0.00025081,0.00019199,-0.00028348,0.00091355,-0.00033715,-0 .00005664,0.00031367,0.00015305,-0.00014438,0.00167856,-0.00034836,-0. 00049831,0.00621068,-0.00198357,-0.00081234,-0.00534651,0.00304224,-0. 00008761,0.00089352,0.00000100,-0.13843235,0.11459038,0.00109715,0.004 39857,-0.00213037,0.00069010,0.00193941,0.00304398,-0.00218402,-0.0006 8817,-0.00012132,0.00009139,0.00208404,-0.00203601,-0.02144127,0.00967 671,0.01280125,0.07797134,-0.05151547,-0.09804110,0.00010798,-0.000224 76,0.00008234,-0.00005472,-0.00002069,-0.00009533,-0.00037511,0.000039 17,-0.00002663,-0.00038478,-0.00077998,-0.00015133,-0.00001968,0.00020 847,-0.00004064,-0.00000037,-0.00045819,0.00008584,-0.00320695,-0.0002 8427,-0.00173972,0.00065196,0.00141554,0.00101411,0.02839494,-0.017444 16,-0.00645530,-0.08133796,0.05165378,0.09381024\\0.00004072,0.0000304 6,0.00001104,0.00001514,0.00005773,0.00002058,0.00005343,-0.00002544,- 0.00004007,-0.00005992,-0.00005611,0.00004361,-0.00007217,0.00003850,- 0.00004477,0.00000504,-0.00005112,0.00008504,0.00000208,-0.00001975,0. 00000241,0.00000304,-0.00001036,-0.00000533,-0.00001621,-0.00001312,-0 .00003995,-0.00001397,-0.00001144,0.00000967,-0.00001742,0.00001014,0. 00001381,0.00001517,-0.00000528,0.00000621,-0.00001013,0.00000952,-0.0 0001346,0.00002313,0.00001069,-0.00000807,0.00002296,0.00000130,-0.000 00094,0.00000912,0.00003429,-0.00003979\\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 18.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 13:39:54 2011.