Entering Link 1 = C:\G09W\l1.exe PID= 2888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\BOAT_TS_2_SL21010.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=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=1,18=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=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.81919 0.33503 -1.00403 C -1.94675 -0.43081 -0.3839 C -0.72489 0.07131 0.34531 C 0.58152 -0.40594 -0.34531 C 0.28388 -1.24568 -1.56309 C 0.57836 -0.90611 -2.80011 H -3.66605 -0.07445 -1.52104 H -2.0754 -1.5 -0.39162 H -0.22131 -2.17732 -1.37175 H 1.08197 0.01489 -3.03031 H 0.3317 -1.53485 -3.63437 H -2.72442 1.4054 -1.01816 H -0.72538 -0.29644 1.36668 H -0.73644 1.15529 0.3848 H 1.1764 0.4565 -0.62644 H 1.15587 -0.98367 0.37217 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.35609 -1.52403 -0.45584 C -2.14757 -0.92226 0.91205 C -2.40279 0.32939 1.22906 C 1.1049 -0.76946 -0.44387 C 0.15534 -1.64367 -0.18628 C -1.00734 -1.94654 -1.09911 H -2.98938 -2.4026 -0.38185 H -1.74426 -1.589 1.6554 H 0.1699 -2.1886 0.74249 H -0.88098 -1.4291 -2.0441 H -1.04717 -3.01103 -1.30815 H -2.8558 -0.81043 -1.1022 H -2.2231 0.71205 2.21569 H -2.80561 1.02401 0.51484 H 1.12418 -0.20705 -1.3594 H 1.90424 -0.58088 0.24724 Iteration 1 RMS(Cart)= 0.11211537 RMS(Int)= 0.66661984 Iteration 2 RMS(Cart)= 0.06576948 RMS(Int)= 0.65092459 Iteration 3 RMS(Cart)= 0.05709092 RMS(Int)= 0.64010680 Iteration 4 RMS(Cart)= 0.05334718 RMS(Int)= 0.63349468 Iteration 5 RMS(Cart)= 0.05020804 RMS(Int)= 0.63068708 Iteration 6 RMS(Cart)= 0.04554537 RMS(Int)= 0.63139931 Iteration 7 RMS(Cart)= 0.04026576 RMS(Int)= 0.63493502 Iteration 8 RMS(Cart)= 0.03629990 RMS(Int)= 0.63982092 Iteration 9 RMS(Cart)= 0.03414127 RMS(Int)= 0.64362408 Iteration 10 RMS(Cart)= 0.01156331 RMS(Int)= 0.64601792 Iteration 11 RMS(Cart)= 0.00165617 RMS(Int)= 0.64693972 Iteration 12 RMS(Cart)= 0.00059072 RMS(Int)= 0.64727934 Iteration 13 RMS(Cart)= 0.00022862 RMS(Int)= 0.64740418 Iteration 14 RMS(Cart)= 0.00009094 RMS(Int)= 0.64745023 Iteration 15 RMS(Cart)= 0.00003767 RMS(Int)= 0.64746732 Iteration 16 RMS(Cart)= 0.00001629 RMS(Int)= 0.64747370 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.64747611 Iteration 18 RMS(Cart)= 0.00000340 RMS(Int)= 0.64747703 Iteration 19 RMS(Cart)= 0.00000161 RMS(Int)= 0.64747739 Iteration 20 RMS(Cart)= 0.00000077 RMS(Int)= 0.64747753 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.64747759 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.64747761 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.64747762 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.64747762 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64747763 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64747763 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64747763 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64747763 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64747763 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6662 0.1821 0.1790 0.9831 2 7.6317 5.3148 -2.3486 -2.3169 0.9865 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6720 -0.1821 -0.1794 0.9852 6 2.0351 2.0351 0.0000 0.0000 7 2.9345 5.2515 2.3486 2.3170 0.9865 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0096 -0.0096 10 2.8514 2.6720 -0.1821 -0.1794 0.9852 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6662 0.1821 0.1790 0.9831 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.0158 1.4732 0.4638 0.4574 0.9862 18 2.1270 2.0811 -0.1038 -0.0459 0.4424 19 2.1262 2.0988 -0.1035 -0.0275 0.2653 20 1.9095 1.8022 -0.0093 -0.1073 21 1.7988 1.8405 0.0553 0.0417 0.7534 22 2.0300 2.0122 -0.0750 -0.0178 0.2371 23 2.1783 2.1787 0.0000 0.0004 24 2.0888 2.0529 -0.0364 -0.0359 0.9852 25 2.0159 2.0515 0.0364 0.0356 0.9771 26 1.9434 1.4853 -0.4638 -0.4581 0.9877 27 1.9194 2.0616 0.1038 0.1422 1.3697 28 1.9193 2.0798 0.1034 0.1605 1.5516 29 1.8909 1.9848 0.0093 0.0938 30 1.9095 1.8338 -0.0553 -0.0757 1.3692 31 1.8800 1.9498 0.0750 0.0698 0.9311 32 1.9434 1.4853 -0.4638 -0.4581 0.9877 33 1.9095 1.8338 -0.0553 -0.0757 1.3692 34 1.8910 1.9848 0.0093 0.0938 35 1.9193 2.0798 0.1035 0.1605 1.5517 36 1.9194 2.0616 0.1038 0.1422 1.3699 37 1.8800 1.9498 0.0750 0.0698 0.9312 38 2.1783 2.1787 0.0000 0.0004 39 2.0159 2.0515 0.0364 0.0356 0.9772 40 2.0888 2.0529 -0.0364 -0.0359 0.9852 41 1.0158 1.4732 0.4638 0.4574 0.9862 42 1.7989 1.8406 0.0553 0.0417 0.7534 43 1.9096 1.8023 -0.0093 -0.1073 44 2.1262 2.0988 -0.1034 -0.0275 0.2654 45 2.1270 2.0811 -0.1038 -0.0459 0.4426 46 2.0300 2.0122 -0.0750 -0.0178 0.2372 47 1.4800 1.7443 0.2606 0.2643 1.0141 48 -1.6428 -1.3861 0.2603 0.2567 0.9864 49 3.1258 -2.7572 -2.6557 -5.8830 2.2152 50 0.0030 0.3956 0.4855 0.3926 0.8086 51 -0.0190 -0.0821 -0.0496 -0.0631 1.2720 52 3.1414 3.0707 -0.0500 -0.0707 1.4142 53 0.0000 0.0000 0.0000 0.0000 54 -2.0863 -2.0922 -0.0194 -0.0059 0.3027 55 2.0266 2.0727 0.0432 0.0461 1.0682 56 -2.0266 -2.0727 -0.0432 -0.0461 1.0682 57 2.1703 2.1183 -0.0626 -0.0520 0.8305 58 0.0000 0.0000 0.0000 0.0000 59 2.0864 2.0922 0.0194 0.0058 0.3008 60 0.0000 0.0000 0.0000 0.0000 61 -2.1702 -2.1183 0.0626 0.0520 0.8304 62 -2.0013 -1.7506 0.2606 0.2507 0.9620 63 2.1857 2.5372 -2.6558 0.3515 -0.1324 64 0.1182 0.0739 -0.0496 -0.0443 0.8934 65 1.1222 1.3798 0.2603 0.2576 0.9897 66 -0.9740 -0.6156 0.4854 0.3584 0.7383 67 -3.0415 -3.0789 -0.0499 -0.0374 0.7497 68 0.0000 0.0000 0.0000 0.0000 69 2.1252 2.0754 -0.0194 -0.0498 2.5646 70 -2.1130 -2.0704 0.0432 0.0426 0.9868 71 2.1130 2.0703 -0.0432 -0.0426 0.9867 72 -2.0451 -2.1375 -0.0626 -0.0924 1.4759 73 0.0000 0.0000 0.0000 0.0000 74 -2.1252 -2.0754 0.0194 0.0498 2.5614 75 0.0000 0.0000 0.0000 0.0000 76 2.0450 2.1374 0.0626 0.0924 1.4757 77 2.0013 1.7506 -0.2606 -0.2507 0.9620 78 -1.1223 -1.3798 -0.2603 -0.2576 0.9897 79 -0.1182 -0.0739 0.0496 0.0443 0.8933 80 3.0415 3.0789 0.0500 0.0375 0.7498 81 -2.1856 -2.5372 2.6557 -0.3516 -0.1324 82 0.9740 0.6155 -0.4855 -0.3584 0.7383 83 -1.4801 -1.7444 -0.2606 -0.2643 1.0140 84 0.0190 0.0821 0.0496 0.0630 1.2722 85 -3.1260 2.7571 2.6558 5.8831 2.2152 86 1.6428 1.3860 -0.2603 -0.2568 0.9864 87 -3.1413 -3.0707 0.0499 0.0706 1.4147 88 -0.0031 -0.3957 -0.4855 -0.3926 0.8086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4109 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.8125 4.0385 1.5529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.414 1.5089 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.779 1.5529 4.0386 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4139 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4109 1.3162 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 84.4065 58.2004 111.3473 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.2369 121.8678 109.9746 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.2501 121.8229 109.967 estimate D2E/DX2 ! ! A4 A(6,1,7) 103.26 109.408 108.3444 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.4537 103.065 109.4064 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.2904 116.3091 107.7144 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8308 124.8095 124.8083 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6225 119.6782 115.5052 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5438 115.5044 119.6785 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.1012 111.3487 58.2005 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.1194 109.9743 121.8679 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.1652 109.9685 121.8228 estimate D2E/DX2 ! ! A13 A(4,3,13) 113.7194 108.343 109.412 estimate D2E/DX2 ! ! A14 A(4,3,14) 105.068 109.4059 103.0692 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.7152 107.7138 116.3091 estimate D2E/DX2 ! ! A16 A(3,4,5) 85.0996 111.3473 58.1987 estimate D2E/DX2 ! ! A17 A(3,4,15) 105.0665 109.4064 103.0669 estimate D2E/DX2 ! ! A18 A(3,4,16) 113.7181 108.3444 109.4077 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.1654 109.967 121.8229 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.1209 109.9746 121.8678 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.7163 107.7144 116.3091 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8305 124.8083 124.8095 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5441 115.5052 119.6782 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6224 119.6785 115.5044 estimate D2E/DX2 ! ! A25 A(1,6,5) 84.4074 58.2009 111.3487 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.4562 103.0691 109.4059 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.2614 109.4118 108.343 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.2497 121.8228 109.9685 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.2359 121.8679 109.9743 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.2896 116.3091 107.7138 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 99.9433 84.8006 114.6661 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -79.4152 -94.1245 -64.3004 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.9756 179.0979 -125.2282 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.6659 0.1728 55.8053 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -4.7014 -1.0859 -6.7706 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.9402 179.989 174.2629 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0002 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.8742 -119.5369 -121.7651 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.7579 116.1146 121.0636 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.7588 -116.1159 -121.0641 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.3671 124.347 117.1708 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0009 -0.0015 -0.0005 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.8742 119.5399 121.7627 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0028 -0.0024 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.3679 -124.3457 -117.1737 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -100.3009 -114.6661 -84.8019 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 145.371 125.2293 -179.1044 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 4.2339 6.7718 1.0904 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 79.058 64.2992 94.1244 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.2701 -55.8054 -0.178 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -176.4072 -174.2629 -179.9832 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0001 0.0 0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.911 121.7627 119.5388 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6228 -121.0641 -116.116 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6218 121.0636 116.1143 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.4671 -117.1737 -124.3469 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0009 -0.0005 -0.0018 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.9116 -121.7651 -119.537 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0004 -0.0024 0.0017 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.4658 117.1708 124.3469 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 100.3008 114.6661 84.802 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -79.0581 -64.3004 -94.1231 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -4.2314 -6.7706 -1.0859 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 176.4097 174.2629 179.989 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -145.3732 -125.2282 179.0979 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.2679 55.8053 0.1728 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -99.9451 -84.802 -114.6686 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.7028 1.0904 6.7693 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 157.9718 -179.1044 125.2268 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 79.4134 94.1244 64.2967 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.9387 -179.9832 -174.2654 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.6698 -0.178 -55.8079 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373349 0.204738 -1.449064 2 6 0 -1.841741 -0.435898 -0.309956 3 6 0 -1.182482 0.223076 0.753254 4 6 0 1.155422 -0.630988 -0.482653 5 6 0 0.292977 -1.215727 -1.438430 6 6 0 -0.007269 -0.659605 -2.699861 7 1 0 -3.147916 -0.287462 -2.017423 8 1 0 -1.936069 -1.507008 -0.249887 9 1 0 -0.176764 -2.149691 -1.179902 10 1 0 0.489342 0.240646 -3.029545 11 1 0 -0.365211 -1.304009 -3.488450 12 1 0 -2.360846 1.281850 -1.522832 13 1 0 -1.312859 -0.165841 1.751751 14 1 0 -1.124578 1.301219 0.748875 15 1 0 1.685575 0.274645 -0.736690 16 1 0 1.755646 -1.286792 0.129638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410882 0.000000 3 C 2.503737 1.413960 0.000000 4 C 3.752947 3.008466 2.778972 0.000000 5 C 3.021113 2.537441 3.008423 1.413945 0.000000 6 C 2.812458 3.021089 3.752899 2.503733 1.410896 7 H 1.079466 2.154894 3.435146 4.581729 3.610630 8 H 2.135255 1.076932 2.137141 3.221631 2.542858 9 H 3.231218 2.542841 3.221581 2.137132 1.076932 10 H 3.270200 3.645247 4.135804 2.773097 2.165925 11 H 3.235433 3.610620 4.581699 3.435127 2.154898 12 H 1.079708 2.165918 2.773105 4.135826 3.645242 13 H 3.392224 2.145527 1.079469 3.361746 3.722664 14 H 2.755473 2.157087 1.079706 3.232412 3.623366 15 H 4.121556 3.623386 3.232389 1.079708 2.157077 16 H 4.665357 3.722695 3.361725 1.079466 2.145528 6 7 8 9 10 6 C 0.000000 7 H 3.235410 0.000000 8 H 3.231213 2.465776 0.000000 9 H 2.135267 3.605147 2.091202 0.000000 10 H 1.079706 3.812209 4.082085 3.094930 0.000000 11 H 1.079469 3.307678 3.605148 2.465783 1.823956 12 H 3.270163 1.823963 3.094924 4.082069 3.387899 13 H 4.665321 4.193912 2.488710 3.717656 5.125813 14 H 4.121527 3.777593 3.089042 4.065380 4.243349 15 H 2.755464 5.031786 4.065411 3.089037 2.586371 16 H 3.392240 5.445498 3.717700 2.488714 3.730553 11 12 13 14 15 11 H 0.000000 12 H 3.812201 0.000000 13 H 5.445473 3.730548 0.000000 14 H 5.031776 2.586385 1.787030 0.000000 15 H 3.777573 4.243348 3.921348 3.340316 0.000000 16 H 4.193911 5.125825 3.647397 3.921345 1.787041 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 1.406271 1.247225 -0.204620 2 6 0 1.268725 0.000242 0.440905 3 6 0 1.389440 -1.256440 -0.195853 4 6 0 -1.389532 -1.256376 -0.195844 5 6 0 -1.268716 0.000283 0.440908 6 6 0 -1.406187 1.247286 -0.204623 7 1 0 1.653886 2.119588 0.380971 8 1 0 1.045615 0.005304 1.494460 9 1 0 -1.045586 0.005333 1.494459 10 1 0 -1.693927 1.292777 -1.244288 11 1 0 -1.653792 2.119648 0.380978 12 1 0 1.693972 1.292704 -1.244297 13 1 0 1.823648 -2.070853 0.364011 14 1 0 1.670121 -1.293562 -1.237777 15 1 0 -1.670195 -1.293477 -1.237775 16 1 0 -1.823750 -2.070783 0.364016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3003635 2.8696353 1.9594717 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 215.4900656582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.516929770 A.U. after 12 cycles Convg = 0.6341D-08 -V/T = 2.0041 ********************************************************************** 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 -- -11.17845 -11.17783 -11.17756 -11.17694 -11.17550 Alpha occ. eigenvalues -- -11.17427 -1.06597 -1.03722 -0.91224 -0.89278 Alpha occ. eigenvalues -- -0.76919 -0.73920 -0.64500 -0.62785 -0.59279 Alpha occ. eigenvalues -- -0.58078 -0.52961 -0.51830 -0.51452 -0.48636 Alpha occ. eigenvalues -- -0.45285 -0.31224 -0.23728 Alpha virt. eigenvalues -- 0.05803 0.15618 0.26945 0.27838 0.30170 Alpha virt. eigenvalues -- 0.33019 0.33053 0.33525 0.35343 0.35618 Alpha virt. eigenvalues -- 0.37274 0.38970 0.43832 0.51041 0.55560 Alpha virt. eigenvalues -- 0.56807 0.60663 0.83461 0.86498 0.95432 Alpha virt. eigenvalues -- 0.97718 0.98488 0.99867 1.01276 1.01488 Alpha virt. eigenvalues -- 1.03623 1.08375 1.11418 1.12692 1.16846 Alpha virt. eigenvalues -- 1.22538 1.23835 1.24718 1.28321 1.31548 Alpha virt. eigenvalues -- 1.35555 1.36260 1.36357 1.36950 1.38357 Alpha virt. eigenvalues -- 1.43413 1.44892 1.48823 1.60437 1.60749 Alpha virt. eigenvalues -- 1.78315 1.78666 1.94842 1.95786 2.15703 Alpha virt. eigenvalues -- 2.64276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244377 0.457281 -0.083073 -0.003279 -0.013296 0.050331 2 C 0.457281 5.319961 0.427436 -0.013937 -0.110828 -0.013297 3 C -0.083073 0.427436 5.247508 0.078764 -0.013938 -0.003279 4 C -0.003279 -0.013937 0.078764 5.247499 0.427437 -0.083074 5 C -0.013296 -0.110828 -0.013938 0.427437 5.319959 0.457280 6 C 0.050331 -0.013297 -0.003279 -0.083074 0.457280 5.244383 7 H 0.387039 -0.047242 0.002263 -0.000011 0.000126 0.000294 8 H -0.041798 0.399281 -0.040867 0.000010 -0.001725 0.000442 9 H 0.000442 -0.001725 0.000010 -0.040868 0.399281 -0.041796 10 H -0.000336 0.000209 0.000023 0.000239 -0.048781 0.390753 11 H 0.000293 0.000126 -0.000011 0.002263 -0.047242 0.387038 12 H 0.390753 -0.048781 0.000239 0.000023 0.000209 -0.000336 13 H 0.002347 -0.048963 0.385467 -0.000392 0.000019 0.000001 14 H -0.000052 -0.051286 0.389792 -0.000785 0.000264 0.000056 15 H 0.000056 0.000264 -0.000785 0.389793 -0.051287 -0.000052 16 H 0.000001 0.000019 -0.000392 0.385468 -0.048961 0.002347 7 8 9 10 11 12 1 C 0.387039 -0.041798 0.000442 -0.000336 0.000293 0.390753 2 C -0.047242 0.399281 -0.001725 0.000209 0.000126 -0.048781 3 C 0.002263 -0.040867 0.000010 0.000023 -0.000011 0.000239 4 C -0.000011 0.000010 -0.040868 0.000239 0.002263 0.000023 5 C 0.000126 -0.001725 0.399281 -0.048781 -0.047242 0.000209 6 C 0.000294 0.000442 -0.041796 0.390753 0.387038 -0.000336 7 H 0.473735 -0.001457 -0.000004 -0.000014 0.000048 -0.025246 8 H -0.001457 0.462415 0.001417 0.000005 -0.000004 0.001937 9 H -0.000004 0.001417 0.462414 0.001937 -0.001457 0.000005 10 H -0.000014 0.000005 0.001937 0.472243 -0.025248 0.000031 11 H 0.000048 -0.000004 -0.001457 -0.025248 0.473741 -0.000014 12 H -0.025246 0.001937 0.000005 0.000031 -0.000014 0.472238 13 H -0.000063 -0.002098 0.000003 0.000000 0.000000 -0.000006 14 H 0.000018 0.002150 0.000005 0.000001 0.000000 0.001685 15 H 0.000000 0.000005 0.002150 0.001685 0.000018 0.000001 16 H 0.000000 0.000003 -0.002097 -0.000006 -0.000063 0.000000 13 14 15 16 1 C 0.002347 -0.000052 0.000056 0.000001 2 C -0.048963 -0.051286 0.000264 0.000019 3 C 0.385467 0.389792 -0.000785 -0.000392 4 C -0.000392 -0.000785 0.389793 0.385468 5 C 0.000019 0.000264 -0.051287 -0.048961 6 C 0.000001 0.000056 -0.000052 0.002347 7 H -0.000063 0.000018 0.000000 0.000000 8 H -0.002098 0.002150 0.000005 0.000003 9 H 0.000003 0.000005 0.002150 -0.002097 10 H 0.000000 0.000001 0.001685 -0.000006 11 H 0.000000 0.000000 0.000018 -0.000063 12 H -0.000006 0.001685 0.000001 0.000000 13 H 0.486315 -0.030742 -0.000006 0.000002 14 H -0.030742 0.486281 0.000034 -0.000006 15 H -0.000006 0.000034 0.486275 -0.030740 16 H 0.000002 -0.000006 -0.030740 0.486306 Mulliken atomic charges: 1 1 C -0.391087 2 C -0.268519 3 C -0.389156 4 C -0.389149 5 C -0.268516 6 C -0.391090 7 H 0.210515 8 H 0.220283 9 H 0.220284 10 H 0.207259 11 H 0.210512 12 H 0.207261 13 H 0.208115 14 H 0.202583 15 H 0.202587 16 H 0.208119 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026689 2 C -0.048236 3 C 0.021542 4 C 0.021556 5 C -0.048232 6 C 0.026681 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 685.4204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.2575 Z= 0.2483 Tot= 0.3577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1883 YY= -37.6372 ZZ= -36.2863 XY= 0.0002 XZ= 0.0000 YZ= 0.0092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1511 YY= 0.4001 ZZ= 1.7510 XY= 0.0002 XZ= 0.0000 YZ= 0.0092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 2.7184 ZZZ= -0.4448 XYY= 0.0000 XXY= -1.9133 XXZ= -4.1479 XZZ= 0.0000 YZZ= 0.3724 YYZ= 2.1864 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -548.0952 YYYY= -335.6020 ZZZZ= -92.7157 XXXY= 0.0026 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= 1.0793 ZZZX= 0.0001 ZZZY= -0.1818 XXYY= -119.8076 XXZZ= -94.4233 YYZZ= -71.7784 XXYZ= -1.0698 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 2.154900656582D+02 E-N=-9.686316290183D+02 KE= 2.305670804949D+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 0.017933692 -0.021012288 0.037718147 2 6 -0.029948432 0.045649240 -0.000752265 3 6 -0.015115237 -0.010546352 -0.026347482 4 6 -0.018888909 -0.009159186 -0.024345761 5 6 0.035480709 0.021744663 -0.035355444 6 6 0.009912575 -0.018089052 0.041965084 7 1 0.012826554 -0.002745041 -0.005458581 8 1 -0.007653823 0.004771055 0.003846271 9 1 0.008525952 -0.001139651 -0.004707485 10 1 -0.005321657 -0.001106639 0.004866555 11 1 -0.010835950 0.005899702 0.007050297 12 1 0.005278661 -0.004981476 -0.000737529 13 1 0.017991349 -0.009912926 -0.005147909 14 1 0.004956405 -0.003512185 -0.006434388 15 1 -0.008689245 0.001470249 0.000780374 16 1 -0.016452642 0.002669888 0.013060117 ------------------------------------------------------------------- Cartesian Forces: Max 0.045649240 RMS 0.017174716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052148848 RMS 0.011389255 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00625 0.01784 0.01925 0.01925 0.02344 Eigenvalues --- 0.03367 0.03448 0.04041 0.04478 0.05351 Eigenvalues --- 0.05415 0.05498 0.05546 0.06003 0.07081 Eigenvalues --- 0.07318 0.07859 0.07879 0.08160 0.08347 Eigenvalues --- 0.08404 0.10492 0.10664 0.12186 0.15995 Eigenvalues --- 0.15999 0.17333 0.21986 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36059 0.36059 Eigenvalues --- 0.36059 0.36368 0.36368 0.39984 0.41814 Eigenvalues --- 0.43057 0.437181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D15 D30 1 0.22870 0.22693 0.22369 0.22369 0.22209 D26 D12 D27 D23 D28 1 0.22209 0.22045 0.21548 0.21018 0.21018 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04826 0.04826 -0.00609 0.04041 2 R2 -0.62119 -0.62119 0.00000 0.01784 3 R3 0.00302 0.00302 0.00469 0.01925 4 R4 0.00251 0.00251 -0.00019 0.01925 5 R5 -0.04821 -0.04821 -0.00262 0.02344 6 R6 0.00000 0.00000 0.00000 0.03367 7 R7 0.62120 0.62120 0.01483 0.03448 8 R8 -0.00302 -0.00302 0.00000 0.00625 9 R9 -0.00251 -0.00251 0.00000 0.04478 10 R10 -0.04820 -0.04820 0.00584 0.05351 11 R11 -0.00251 -0.00251 0.00000 0.05415 12 R12 -0.00302 -0.00302 0.00000 0.05498 13 R13 0.04826 0.04826 0.01191 0.05546 14 R14 0.00000 0.00000 -0.00415 0.06003 15 R15 0.00251 0.00251 0.00000 0.07081 16 R16 0.00302 0.00302 0.00244 0.07318 17 A1 0.11872 0.11872 0.00001 0.07859 18 A2 -0.01757 -0.01757 -0.00303 0.07879 19 A3 -0.02368 -0.02368 0.01089 0.08160 20 A4 -0.00095 -0.00095 0.00000 0.08347 21 A5 0.00840 0.00840 0.00592 0.08404 22 A6 -0.01569 -0.01569 0.00000 0.10492 23 A7 0.00021 0.00021 -0.01289 0.10664 24 A8 -0.00958 -0.00958 0.00000 0.12186 25 A9 0.00938 0.00938 0.00027 0.15995 26 A10 -0.11831 -0.11831 0.00000 0.15999 27 A11 0.03456 0.03456 0.00000 0.17333 28 A12 0.02767 0.02767 0.00660 0.21986 29 A13 -0.00076 -0.00076 0.00085 0.36029 30 A14 -0.01033 -0.01033 -0.00286 0.36030 31 A15 0.02083 0.02083 0.00008 0.36030 32 A16 -0.11832 -0.11832 -0.00285 0.36030 33 A17 -0.01034 -0.01034 -0.00083 0.36058 34 A18 -0.00077 -0.00077 -0.00298 0.36059 35 A19 0.02768 0.02768 -0.00010 0.36059 36 A20 0.03456 0.03456 -0.00298 0.36059 37 A21 0.02083 0.02083 -0.00193 0.36368 38 A22 0.00021 0.00021 -0.00193 0.36368 39 A23 0.00937 0.00937 0.00000 0.39984 40 A24 -0.00958 -0.00958 -0.00003 0.41814 41 A25 0.11872 0.11872 -0.00902 0.43057 42 A26 0.00839 0.00839 -0.04358 0.43718 43 A27 -0.00096 -0.00096 0.000001000.00000 44 A28 -0.02368 -0.02368 0.000001000.00000 45 A29 -0.01757 -0.01757 0.000001000.00000 46 A30 -0.01569 -0.01569 0.000001000.00000 47 D1 0.06064 0.06064 0.000001000.00000 48 D2 0.06052 0.06052 0.000001000.00000 49 D3 0.12467 0.12467 0.000001000.00000 50 D4 0.12456 0.12456 0.000001000.00000 51 D5 -0.01641 -0.01641 0.000001000.00000 52 D6 -0.01652 -0.01652 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00697 -0.00697 0.000001000.00000 55 D9 0.00746 0.00746 0.000001000.00000 56 D10 -0.00746 -0.00746 0.000001000.00000 57 D11 -0.01443 -0.01443 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00696 0.00696 0.000001000.00000 60 D14 -0.00001 -0.00001 0.000001000.00000 61 D15 0.01442 0.01442 0.000001000.00000 62 D16 0.06128 0.06128 0.000001000.00000 63 D17 0.12185 0.12185 0.000001000.00000 64 D18 -0.01460 -0.01460 0.000001000.00000 65 D19 0.06129 0.06129 0.000001000.00000 66 D20 0.12186 0.12186 0.000001000.00000 67 D21 -0.01459 -0.01459 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00261 -0.00261 0.000001000.00000 70 D24 0.01572 0.01572 0.000001000.00000 71 D25 -0.01572 -0.01572 0.000001000.00000 72 D26 -0.01833 -0.01833 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00262 0.00262 0.000001000.00000 75 D29 0.00001 0.00001 0.000001000.00000 76 D30 0.01834 0.01834 0.000001000.00000 77 D31 -0.06128 -0.06128 0.000001000.00000 78 D32 -0.06128 -0.06128 0.000001000.00000 79 D33 0.01461 0.01461 0.000001000.00000 80 D34 0.01461 0.01461 0.000001000.00000 81 D35 -0.12187 -0.12187 0.000001000.00000 82 D36 -0.12187 -0.12187 0.000001000.00000 83 D37 -0.06064 -0.06064 0.000001000.00000 84 D38 0.01639 0.01639 0.000001000.00000 85 D39 -0.12466 -0.12466 0.000001000.00000 86 D40 -0.06053 -0.06053 0.000001000.00000 87 D41 0.01650 0.01650 0.000001000.00000 88 D42 -0.12455 -0.12455 0.000001000.00000 RFO step: Lambda0=4.131025991D-02 Lambda=-1.56758317D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.03671027 RMS(Int)= 0.00071302 Iteration 2 RMS(Cart)= 0.00104166 RMS(Int)= 0.00014945 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66618 -0.05214 0.00000 0.01301 0.01301 2.67919 R2 5.31477 0.00065 0.00000 -0.20469 -0.20466 5.11012 R3 2.03990 -0.00508 0.00000 0.00066 0.00066 2.04056 R4 2.04035 -0.00486 0.00000 0.00051 0.00051 2.04086 R5 2.67200 -0.03535 0.00000 -0.01765 -0.01765 2.65435 R6 2.03511 -0.00386 0.00000 -0.00025 -0.00025 2.03486 R7 5.25150 -0.00810 0.00000 0.20011 0.20009 5.45158 R8 2.03990 -0.00336 0.00000 -0.00120 -0.00120 2.03870 R9 2.04035 -0.00322 0.00000 -0.00103 -0.00103 2.03932 R10 2.67197 -0.03534 0.00000 -0.01765 -0.01764 2.65432 R11 2.04035 -0.00322 0.00000 -0.00103 -0.00103 2.03933 R12 2.03990 -0.00336 0.00000 -0.00120 -0.00120 2.03869 R13 2.66621 -0.05215 0.00000 0.01301 0.01301 2.67922 R14 2.03511 -0.00386 0.00000 -0.00024 -0.00024 2.03486 R15 2.04035 -0.00486 0.00000 0.00051 0.00051 2.04086 R16 2.03990 -0.00508 0.00000 0.00066 0.00066 2.04056 A1 1.47317 0.00587 0.00000 0.04098 0.04098 1.51415 A2 2.08108 0.00102 0.00000 -0.00529 -0.00562 2.07545 A3 2.09876 -0.00141 0.00000 -0.00794 -0.00834 2.09042 A4 1.80223 -0.00327 0.00000 -0.00189 -0.00186 1.80037 A5 1.84051 -0.01035 0.00000 0.00058 0.00069 1.84121 A6 2.01220 0.00378 0.00000 -0.00466 -0.00484 2.00736 A7 2.17871 0.00562 0.00000 0.00026 0.00026 2.17897 A8 2.05290 -0.00308 0.00000 -0.00327 -0.00328 2.04962 A9 2.05153 -0.00262 0.00000 0.00299 0.00299 2.05451 A10 1.48530 0.00827 0.00000 -0.03622 -0.03624 1.44905 A11 2.06157 0.00124 0.00000 0.01201 0.01160 2.07318 A12 2.07983 -0.00241 0.00000 0.00888 0.00840 2.08822 A13 1.98478 -0.00876 0.00000 -0.00327 -0.00312 1.98166 A14 1.83378 -0.01092 0.00000 -0.00565 -0.00553 1.82825 A15 1.94980 0.00789 0.00000 0.00807 0.00780 1.95760 A16 1.48527 0.00827 0.00000 -0.03622 -0.03624 1.44902 A17 1.83376 -0.01092 0.00000 -0.00565 -0.00554 1.82822 A18 1.98475 -0.00876 0.00000 -0.00328 -0.00312 1.98163 A19 2.07983 -0.00241 0.00000 0.00888 0.00840 2.08823 A20 2.06160 0.00124 0.00000 0.01201 0.01160 2.07320 A21 1.94982 0.00789 0.00000 0.00807 0.00780 1.95762 A22 2.17870 0.00562 0.00000 0.00026 0.00026 2.17897 A23 2.05153 -0.00262 0.00000 0.00299 0.00299 2.05452 A24 2.05290 -0.00308 0.00000 -0.00327 -0.00328 2.04962 A25 1.47319 0.00587 0.00000 0.04098 0.04098 1.51417 A26 1.84056 -0.01036 0.00000 0.00058 0.00069 1.84125 A27 1.80225 -0.00327 0.00000 -0.00189 -0.00186 1.80039 A28 2.09875 -0.00141 0.00000 -0.00794 -0.00834 2.09041 A29 2.08106 0.00102 0.00000 -0.00529 -0.00562 2.07544 A30 2.01218 0.00379 0.00000 -0.00466 -0.00484 2.00734 D1 1.74434 -0.01325 0.00000 0.01525 0.01526 1.75960 D2 -1.38606 -0.00514 0.00000 0.01785 0.01786 -1.36819 D3 -2.75719 -0.01373 0.00000 0.03558 0.03553 -2.72167 D4 0.39560 -0.00563 0.00000 0.03819 0.03813 0.43372 D5 -0.08205 -0.00457 0.00000 -0.00867 -0.00857 -0.09062 D6 3.07074 0.00354 0.00000 -0.00606 -0.00597 3.06477 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09220 0.00040 0.00000 -0.00254 -0.00264 -2.09484 D9 2.07272 0.00226 0.00000 0.00335 0.00338 2.07609 D10 -2.07273 -0.00226 0.00000 -0.00334 -0.00338 -2.07611 D11 2.11825 -0.00186 0.00000 -0.00588 -0.00602 2.11223 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09220 -0.00040 0.00000 0.00254 0.00264 2.09484 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11827 0.00186 0.00000 0.00588 0.00602 -2.11225 D16 -1.75058 0.01204 0.00000 0.02445 0.02448 -1.72610 D17 2.53720 0.01734 0.00000 0.04626 0.04641 2.58361 D18 0.07390 0.00397 0.00000 -0.00161 -0.00172 0.07217 D19 1.37982 0.00394 0.00000 0.02182 0.02184 1.40166 D20 -0.61558 0.00924 0.00000 0.04363 0.04376 -0.57182 D21 -3.07889 -0.00413 0.00000 -0.00425 -0.00436 -3.08325 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07539 -0.00090 0.00000 -0.00051 -0.00040 2.07499 D24 -2.07036 -0.00388 0.00000 0.00367 0.00363 -2.06673 D25 2.07034 0.00388 0.00000 -0.00367 -0.00363 2.06671 D26 -2.13745 0.00298 0.00000 -0.00418 -0.00403 -2.14148 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D28 -2.07540 0.00090 0.00000 0.00051 0.00040 -2.07499 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13743 -0.00298 0.00000 0.00418 0.00403 2.14146 D31 1.75058 -0.01204 0.00000 -0.02445 -0.02448 1.72609 D32 -1.37982 -0.00394 0.00000 -0.02181 -0.02184 -1.40166 D33 -0.07385 -0.00397 0.00000 0.00161 0.00172 -0.07213 D34 3.07893 0.00413 0.00000 0.00425 0.00437 3.08330 D35 -2.53724 -0.01734 0.00000 -0.04627 -0.04641 -2.58365 D36 0.61554 -0.00924 0.00000 -0.04363 -0.04377 0.57177 D37 -1.74437 0.01325 0.00000 -0.01525 -0.01526 -1.75963 D38 0.08208 0.00456 0.00000 0.00866 0.00856 0.09064 D39 2.75713 0.01373 0.00000 -0.03558 -0.03552 2.72160 D40 1.38602 0.00514 0.00000 -0.01786 -0.01787 1.36816 D41 -3.07071 -0.00354 0.00000 0.00606 0.00596 -3.06475 D42 -0.39566 0.00563 0.00000 -0.03818 -0.03813 -0.43379 Item Value Threshold Converged? Maximum Force 0.052149 0.000450 NO RMS Force 0.011389 0.000300 NO Maximum Displacement 0.090240 0.001800 NO RMS Displacement 0.037174 0.001200 NO Predicted change in Energy= 2.635444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327248 0.191720 -1.474622 2 6 0 -1.839770 -0.434862 -0.299965 3 6 0 -1.230235 0.235544 0.773342 4 6 0 1.196745 -0.651060 -0.509654 5 6 0 0.300173 -1.216599 -1.431201 6 6 0 -0.052280 -0.639340 -2.677254 7 1 0 -3.100773 -0.299584 -2.045834 8 1 0 -1.933940 -1.505456 -0.233153 9 1 0 -0.164323 -2.151905 -1.168618 10 1 0 0.443147 0.260509 -3.010677 11 1 0 -0.412331 -1.281697 -3.467032 12 1 0 -2.317260 1.268916 -1.551422 13 1 0 -1.358324 -0.155945 1.770442 14 1 0 -1.168310 1.312887 0.763827 15 1 0 1.720970 0.257408 -0.763564 16 1 0 1.793640 -1.307384 0.104210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417766 0.000000 3 C 2.501739 1.404622 0.000000 4 C 3.749663 3.051415 2.884853 0.000000 5 C 2.981374 2.543652 3.051373 1.404608 0.000000 6 C 2.704157 2.981348 3.749615 2.501737 1.417780 7 H 1.079816 2.157890 3.425351 4.577340 3.575629 8 H 2.139238 1.076802 2.130566 3.256936 2.551473 9 H 3.203820 2.551454 3.256883 2.130557 1.076802 10 H 3.168484 3.611539 4.137587 2.766584 2.167265 11 H 3.131703 3.575616 4.577309 3.425334 2.157894 12 H 1.079977 2.167257 2.766587 4.137611 3.611537 13 H 3.404427 2.143868 1.078832 3.460109 3.758472 14 H 2.758769 2.153401 1.079163 3.327511 3.656896 15 H 4.110717 3.656916 3.327487 1.079165 2.153393 16 H 4.660660 3.758500 3.460085 1.078830 2.143869 6 7 8 9 10 6 C 0.000000 7 H 3.131683 0.000000 8 H 3.203815 2.470109 0.000000 9 H 2.139250 3.580969 2.103458 0.000000 10 H 1.079975 3.715373 4.060027 3.095472 0.000000 11 H 1.079819 3.195633 3.580968 2.470116 1.821676 12 H 3.168450 1.821683 3.095465 4.060012 3.281183 13 H 4.660625 4.197705 2.483326 3.748009 5.126191 14 H 4.110687 3.772091 3.085970 4.092324 4.236883 15 H 2.758764 5.020325 4.092358 3.085966 2.585026 16 H 3.404445 5.440003 3.748053 2.483331 3.739605 11 12 13 14 15 11 H 0.000000 12 H 3.715366 0.000000 13 H 5.439977 3.739594 0.000000 14 H 5.020312 2.585033 1.790767 0.000000 15 H 3.772076 4.236882 4.009251 3.434370 0.000000 16 H 4.197707 5.126202 3.746601 4.009248 1.790778 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 1.352121 1.250491 -0.200130 2 6 0 1.271829 -0.011556 0.440848 3 6 0 1.442380 -1.249620 -0.200301 4 6 0 -1.442473 -1.249553 -0.200292 5 6 0 -1.271822 -0.011514 0.440851 6 6 0 -1.352036 1.250549 -0.200133 7 1 0 1.597866 2.120949 0.389713 8 1 0 1.051743 -0.019560 1.494888 9 1 0 -1.051715 -0.019531 1.494886 10 1 0 -1.640567 1.306840 -1.239330 11 1 0 -1.597767 2.121008 0.389720 12 1 0 1.640616 1.306766 -1.239338 13 1 0 1.873251 -2.067575 0.355737 14 1 0 1.717149 -1.277130 -1.243536 15 1 0 -1.717221 -1.277045 -1.243534 16 1 0 -1.873350 -2.067505 0.355742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3088818 2.8663919 1.9598094 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 215.5745219078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.519451431 A.U. after 12 cycles Convg = 0.4039D-08 -V/T = 2.0041 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 0.024398787 -0.018339822 0.020511792 2 6 -0.019947108 0.044326276 0.016908780 3 6 -0.030466449 -0.012291373 -0.029732744 4 6 -0.015945841 -0.017587520 -0.037401922 5 6 0.043856191 0.021015608 -0.016834690 6 6 -0.004267607 -0.007874656 0.035672412 7 1 0.011920777 -0.002521695 -0.003852630 8 1 -0.007917383 0.004554867 0.003732269 9 1 0.008438503 -0.001420044 -0.004914614 10 1 -0.005060878 -0.001538043 0.004865299 11 1 -0.009141910 0.005173343 0.007282243 12 1 0.004946274 -0.005196129 -0.000425430 13 1 0.019209468 -0.010027390 -0.004857290 14 1 0.005073300 -0.003141134 -0.006099956 15 1 -0.008295643 0.001740171 0.000968238 16 1 -0.016800479 0.003127540 0.014178243 ------------------------------------------------------------------- Cartesian Forces: Max 0.044326276 RMS 0.016884717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046077228 RMS 0.011020249 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05636 0.00624 0.01786 0.01923 0.01925 Eigenvalues --- 0.02339 0.03371 0.03456 0.04498 0.05179 Eigenvalues --- 0.05237 0.05697 0.05767 0.05979 0.07150 Eigenvalues --- 0.07358 0.07749 0.07908 0.08031 0.08322 Eigenvalues --- 0.08374 0.10495 0.10674 0.12177 0.15994 Eigenvalues --- 0.15998 0.17349 0.21964 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36059 Eigenvalues --- 0.36059 0.36367 0.36368 0.38539 0.40013 Eigenvalues --- 0.41786 0.436331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D42 D3 1 0.61812 -0.61800 0.12814 -0.12814 0.12801 D39 D35 D17 D36 D20 1 -0.12800 -0.12709 0.12707 -0.12681 0.12679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04789 0.04789 0.01249 -0.05636 2 R2 -0.61800 -0.61800 0.00000 0.00624 3 R3 0.00301 0.00301 0.00000 0.01786 4 R4 0.00250 0.00250 0.00480 0.01923 5 R5 -0.04812 -0.04812 -0.00001 0.01925 6 R6 0.00000 0.00000 -0.00307 0.02339 7 R7 0.61812 0.61812 0.00000 0.03371 8 R8 -0.00299 -0.00299 0.01457 0.03456 9 R9 -0.00249 -0.00249 0.00000 0.04498 10 R10 -0.04811 -0.04811 0.00866 0.05179 11 R11 -0.00249 -0.00249 0.00000 0.05237 12 R12 -0.00299 -0.00299 0.00000 0.05697 13 R13 0.04790 0.04790 -0.01075 0.05767 14 R14 0.00001 0.00001 0.00285 0.05979 15 R15 0.00250 0.00250 0.00000 0.07150 16 R16 0.00301 0.00301 0.00203 0.07358 17 A1 0.11812 0.11812 0.00000 0.07749 18 A2 -0.01993 -0.01993 0.00277 0.07908 19 A3 -0.02654 -0.02654 -0.00848 0.08031 20 A4 0.00321 0.00321 0.00001 0.08322 21 A5 0.00902 0.00902 0.00704 0.08374 22 A6 -0.01788 -0.01788 0.00000 0.10495 23 A7 -0.00056 -0.00056 -0.01314 0.10674 24 A8 -0.00915 -0.00915 0.00000 0.12177 25 A9 0.00971 0.00971 0.00004 0.15994 26 A10 -0.11791 -0.11791 0.00000 0.15998 27 A11 0.03253 0.03253 0.00000 0.17349 28 A12 0.02510 0.02510 0.00629 0.21964 29 A13 -0.00417 -0.00417 -0.00191 0.36028 30 A14 -0.00931 -0.00931 -0.00283 0.36030 31 A15 0.02081 0.02081 -0.00013 0.36030 32 A16 -0.11791 -0.11791 -0.00249 0.36030 33 A17 -0.00932 -0.00932 -0.00151 0.36057 34 A18 -0.00418 -0.00418 -0.00405 0.36058 35 A19 0.02510 0.02510 -0.00015 0.36059 36 A20 0.03253 0.03253 -0.00070 0.36059 37 A21 0.02081 0.02081 -0.00251 0.36367 38 A22 -0.00055 -0.00055 0.00000 0.36368 39 A23 0.00970 0.00970 -0.00509 0.38539 40 A24 -0.00915 -0.00915 0.00000 0.40013 41 A25 0.11812 0.11812 -0.00003 0.41786 42 A26 0.00901 0.00901 -0.04213 0.43633 43 A27 0.00320 0.00320 0.000001000.00000 44 A28 -0.02653 -0.02653 0.000001000.00000 45 A29 -0.01993 -0.01993 0.000001000.00000 46 A30 -0.01788 -0.01788 0.000001000.00000 47 D1 0.06031 0.06031 0.000001000.00000 48 D2 0.06044 0.06044 0.000001000.00000 49 D3 0.12801 0.12801 0.000001000.00000 50 D4 0.12814 0.12814 0.000001000.00000 51 D5 -0.01572 -0.01572 0.000001000.00000 52 D6 -0.01558 -0.01558 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00716 -0.00716 0.000001000.00000 55 D9 0.00754 0.00754 0.000001000.00000 56 D10 -0.00754 -0.00754 0.000001000.00000 57 D11 -0.01470 -0.01470 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00715 0.00715 0.000001000.00000 60 D14 -0.00001 -0.00001 0.000001000.00000 61 D15 0.01469 0.01469 0.000001000.00000 62 D16 0.06132 0.06132 0.000001000.00000 63 D17 0.12707 0.12707 0.000001000.00000 64 D18 -0.01479 -0.01479 0.000001000.00000 65 D19 0.06104 0.06104 0.000001000.00000 66 D20 0.12679 0.12679 0.000001000.00000 67 D21 -0.01506 -0.01506 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00158 -0.00158 0.000001000.00000 70 D24 0.01537 0.01537 0.000001000.00000 71 D25 -0.01538 -0.01538 0.000001000.00000 72 D26 -0.01696 -0.01696 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00159 0.00159 0.000001000.00000 75 D29 0.00001 0.00001 0.000001000.00000 76 D30 0.01697 0.01697 0.000001000.00000 77 D31 -0.06132 -0.06132 0.000001000.00000 78 D32 -0.06104 -0.06104 0.000001000.00000 79 D33 0.01480 0.01480 0.000001000.00000 80 D34 0.01507 0.01507 0.000001000.00000 81 D35 -0.12709 -0.12709 0.000001000.00000 82 D36 -0.12681 -0.12681 0.000001000.00000 83 D37 -0.06031 -0.06031 0.000001000.00000 84 D38 0.01570 0.01570 0.000001000.00000 85 D39 -0.12800 -0.12800 0.000001000.00000 86 D40 -0.06045 -0.06045 0.000001000.00000 87 D41 0.01556 0.01556 0.000001000.00000 88 D42 -0.12814 -0.12814 0.000001000.00000 RFO step: Lambda0=2.644520594D-03 Lambda=-1.50879231D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06060417 RMS(Int)= 0.00203270 Iteration 2 RMS(Cart)= 0.00255130 RMS(Int)= 0.00077048 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00077047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67919 -0.03860 0.00000 -0.05056 -0.05055 2.62864 R2 5.11012 -0.00982 0.00000 0.08404 0.08377 5.19388 R3 2.04056 -0.00535 0.00000 -0.00783 -0.00783 2.03273 R4 2.04086 -0.00511 0.00000 -0.00739 -0.00739 2.03347 R5 2.65435 -0.04608 0.00000 -0.04323 -0.04324 2.61111 R6 2.03486 -0.00360 0.00000 -0.00473 -0.00473 2.03013 R7 5.45158 0.00124 0.00000 -0.19667 -0.19639 5.25519 R8 2.03870 -0.00313 0.00000 -0.00351 -0.00351 2.03519 R9 2.03932 -0.00279 0.00000 -0.00313 -0.00313 2.03620 R10 2.65432 -0.04607 0.00000 -0.04322 -0.04323 2.61110 R11 2.03933 -0.00279 0.00000 -0.00313 -0.00313 2.03620 R12 2.03869 -0.00313 0.00000 -0.00350 -0.00350 2.03519 R13 2.67922 -0.03861 0.00000 -0.05057 -0.05056 2.62866 R14 2.03486 -0.00361 0.00000 -0.00473 -0.00473 2.03013 R15 2.04086 -0.00511 0.00000 -0.00739 -0.00739 2.03347 R16 2.04056 -0.00536 0.00000 -0.00783 -0.00783 2.03273 A1 1.51415 0.00861 0.00000 0.02154 0.02168 1.53584 A2 2.07545 0.00041 0.00000 0.01193 0.01189 2.08734 A3 2.09042 -0.00170 0.00000 0.00183 0.00175 2.09217 A4 1.80037 -0.00420 0.00000 -0.03707 -0.03706 1.76331 A5 1.84121 -0.01019 0.00000 -0.04605 -0.04656 1.79464 A6 2.00736 0.00400 0.00000 0.01662 0.01482 2.02217 A7 2.17897 0.00533 0.00000 0.00351 0.00312 2.18209 A8 2.04962 -0.00278 0.00000 0.00007 -0.00030 2.04933 A9 2.05451 -0.00264 0.00000 -0.00418 -0.00458 2.04993 A10 1.44905 0.00534 0.00000 0.07423 0.07482 1.52387 A11 2.07318 0.00180 0.00000 0.00846 0.00999 2.08317 A12 2.08822 -0.00195 0.00000 -0.00882 -0.00789 2.08033 A13 1.98166 -0.00748 0.00000 -0.05728 -0.05878 1.92288 A14 1.82825 -0.01082 0.00000 -0.04523 -0.04575 1.78250 A15 1.95760 0.00737 0.00000 0.01730 0.01486 1.97246 A16 1.44902 0.00534 0.00000 0.07424 0.07482 1.52385 A17 1.82822 -0.01082 0.00000 -0.04523 -0.04574 1.78248 A18 1.98163 -0.00748 0.00000 -0.05728 -0.05877 1.92287 A19 2.08823 -0.00195 0.00000 -0.00882 -0.00790 2.08033 A20 2.07320 0.00180 0.00000 0.00846 0.00998 2.08318 A21 1.95762 0.00737 0.00000 0.01730 0.01485 1.97247 A22 2.17897 0.00533 0.00000 0.00350 0.00312 2.18209 A23 2.05452 -0.00264 0.00000 -0.00418 -0.00458 2.04994 A24 2.04962 -0.00278 0.00000 0.00007 -0.00030 2.04932 A25 1.51417 0.00861 0.00000 0.02154 0.02168 1.53585 A26 1.84125 -0.01019 0.00000 -0.04606 -0.04657 1.79468 A27 1.80039 -0.00420 0.00000 -0.03707 -0.03706 1.76333 A28 2.09041 -0.00170 0.00000 0.00183 0.00175 2.09216 A29 2.07544 0.00041 0.00000 0.01194 0.01189 2.08733 A30 2.00734 0.00400 0.00000 0.01663 0.01482 2.02217 D1 1.75960 -0.01177 0.00000 -0.10638 -0.10689 1.65272 D2 -1.36819 -0.00384 0.00000 -0.05330 -0.05372 -1.42192 D3 -2.72167 -0.01177 0.00000 -0.13602 -0.13634 -2.85800 D4 0.43372 -0.00384 0.00000 -0.08294 -0.08318 0.35055 D5 -0.09062 -0.00479 0.00000 -0.06577 -0.06577 -0.15639 D6 3.06477 0.00314 0.00000 -0.01269 -0.01261 3.05216 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09484 0.00027 0.00000 -0.00373 -0.00321 -2.09805 D9 2.07609 0.00218 0.00000 0.01497 0.01444 2.09054 D10 -2.07611 -0.00218 0.00000 -0.01497 -0.01444 -2.09055 D11 2.11223 -0.00191 0.00000 -0.01870 -0.01765 2.09459 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09484 -0.00027 0.00000 0.00373 0.00321 2.09805 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11225 0.00191 0.00000 0.01870 0.01765 -2.09460 D16 -1.72610 0.01330 0.00000 0.07964 0.07959 -1.64651 D17 2.58361 0.01878 0.00000 0.10394 0.10360 2.68720 D18 0.07217 0.00381 0.00000 0.06881 0.06853 0.14070 D19 1.40166 0.00535 0.00000 0.02646 0.02644 1.42810 D20 -0.57182 0.01083 0.00000 0.05076 0.05045 -0.52137 D21 -3.08325 -0.00414 0.00000 0.01562 0.01538 -3.06787 D22 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.07499 -0.00083 0.00000 0.00793 0.00716 2.08215 D24 -2.06673 -0.00354 0.00000 -0.03559 -0.03416 -2.10089 D25 2.06671 0.00355 0.00000 0.03559 0.03416 2.10088 D26 -2.14148 0.00272 0.00000 0.04352 0.04133 -2.10016 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.07499 0.00083 0.00000 -0.00794 -0.00717 -2.08216 D29 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.14146 -0.00272 0.00000 -0.04352 -0.04133 2.10014 D31 1.72609 -0.01330 0.00000 -0.07964 -0.07958 1.64651 D32 -1.40166 -0.00535 0.00000 -0.02645 -0.02644 -1.42810 D33 -0.07213 -0.00381 0.00000 -0.06881 -0.06853 -0.14066 D34 3.08330 0.00414 0.00000 -0.01563 -0.01539 3.06791 D35 -2.58365 -0.01878 0.00000 -0.10393 -0.10358 -2.68723 D36 0.57177 -0.01083 0.00000 -0.05074 -0.05044 0.52134 D37 -1.75963 0.01177 0.00000 0.10639 0.10689 -1.65274 D38 0.09064 0.00479 0.00000 0.06577 0.06577 0.15642 D39 2.72160 0.01177 0.00000 0.13603 0.13635 2.85795 D40 1.36816 0.00384 0.00000 0.05331 0.05374 1.42190 D41 -3.06475 -0.00314 0.00000 0.01269 0.01262 -3.05213 D42 -0.43379 0.00385 0.00000 0.08295 0.08319 -0.35060 Item Value Threshold Converged? Maximum Force 0.046077 0.000450 NO RMS Force 0.011020 0.000300 NO Maximum Displacement 0.199656 0.001800 NO RMS Displacement 0.060725 0.001200 NO Predicted change in Energy=-2.241258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339193 0.191639 -1.447333 2 6 0 -1.889330 -0.420983 -0.282323 3 6 0 -1.198293 0.214179 0.731702 4 6 0 1.141257 -0.640481 -0.505076 5 6 0 0.341139 -1.235793 -1.461422 6 6 0 -0.026935 -0.653050 -2.669679 7 1 0 -3.082208 -0.297613 -2.052009 8 1 0 -2.039594 -1.480789 -0.190945 9 1 0 -0.076084 -2.198075 -1.228916 10 1 0 0.429980 0.270251 -2.980577 11 1 0 -0.423649 -1.268817 -3.457413 12 1 0 -2.284220 1.261783 -1.545751 13 1 0 -1.253079 -0.177120 1.733582 14 1 0 -1.090889 1.285945 0.703342 15 1 0 1.629600 0.292129 -0.734825 16 1 0 1.711376 -1.260053 0.166467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391018 0.000000 3 C 2.459747 1.381741 0.000000 4 C 3.700515 3.046680 2.780927 0.000000 5 C 3.036765 2.651261 3.046647 1.381732 0.000000 6 C 2.748484 3.036748 3.700480 2.459744 1.391026 7 H 1.075673 2.137747 3.400016 4.510900 3.598372 8 H 2.113123 1.074300 2.105227 3.304938 2.709617 9 H 3.298500 2.709604 3.304896 2.105223 1.074299 10 H 3.166281 3.624580 4.054063 2.731932 2.141003 11 H 3.137302 3.598366 4.510879 3.400004 2.137749 12 H 1.076065 2.141001 2.731941 4.054073 3.624570 13 H 3.381397 2.127947 1.076977 3.310459 3.724294 14 H 2.716831 2.126651 1.077508 3.186513 3.618849 15 H 4.033496 3.618862 3.186496 1.077509 2.126646 16 H 4.595528 3.724318 3.310442 1.076975 2.127948 6 7 8 9 10 6 C 0.000000 7 H 3.137283 0.000000 8 H 3.298495 2.439367 0.000000 9 H 2.113129 3.650482 2.333935 0.000000 10 H 1.076064 3.676979 4.116672 3.068721 0.000000 11 H 1.075674 3.160117 3.650483 2.439368 1.823399 12 H 3.166249 1.823403 3.068720 4.116657 3.226258 13 H 4.595502 4.206058 2.453969 3.774383 5.025547 14 H 4.033481 3.750329 3.058531 4.111185 4.112899 15 H 2.716824 4.927871 4.111208 3.058529 2.546168 16 H 3.381406 5.369020 3.774420 2.453975 3.726620 11 12 13 14 15 11 H 0.000000 12 H 3.676971 0.000000 13 H 5.369002 3.726623 0.000000 14 H 4.927870 2.546181 1.796736 0.000000 15 H 3.750316 4.112885 3.824012 3.233737 0.000000 16 H 4.206057 5.025549 3.523718 3.824008 1.796743 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 1.374271 1.229097 -0.199367 2 6 0 1.325634 -0.005209 0.440206 3 6 0 1.390432 -1.230593 -0.194967 4 6 0 -1.390495 -1.230550 -0.194965 5 6 0 -1.325626 -0.005181 0.440210 6 6 0 -1.374214 1.229136 -0.199365 7 1 0 1.580089 2.116277 0.373015 8 1 0 1.166979 -0.005893 1.502726 9 1 0 -1.166956 -0.005872 1.502727 10 1 0 -1.613120 1.280720 -1.247304 11 1 0 -1.580027 2.116313 0.373027 12 1 0 1.613139 1.280674 -1.247316 13 1 0 1.761824 -2.085755 0.344150 14 1 0 1.616846 -1.265504 -1.247840 15 1 0 -1.616891 -1.265445 -1.247843 16 1 0 -1.761894 -2.085711 0.344145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026285 2.8664440 1.9789166 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 217.0085391656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.543113851 A.U. after 12 cycles Convg = 0.7169D-08 -V/T = 2.0030 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 0.015238969 -0.013200779 0.014031068 2 6 -0.016710508 0.021509660 -0.001732228 3 6 -0.007969937 -0.000932272 -0.009135835 4 6 -0.004007939 -0.002374475 -0.011225279 5 6 0.016765540 0.009278666 -0.019440178 6 6 -0.002653749 -0.006668526 0.023494732 7 1 0.008537402 -0.002022812 -0.004181513 8 1 -0.005685625 0.000898337 0.002522320 9 1 0.004714734 -0.002901154 -0.002975623 10 1 -0.004536427 0.000737737 0.002581666 11 1 -0.007724126 0.003918115 0.004414884 12 1 0.004196720 -0.002453829 -0.002034876 13 1 0.014997488 -0.008053696 -0.004781250 14 1 0.005223997 -0.002257288 -0.004112070 15 1 -0.006413604 0.001992866 0.002040628 16 1 -0.013972935 0.002529450 0.010533555 ------------------------------------------------------------------- Cartesian Forces: Max 0.023494732 RMS 0.009173982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023014535 RMS 0.006133098 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06744 -0.00779 0.00596 0.01808 0.01931 Eigenvalues --- 0.02135 0.03381 0.04704 0.04714 0.05051 Eigenvalues --- 0.05617 0.05658 0.05888 0.06097 0.07065 Eigenvalues --- 0.07268 0.07707 0.08000 0.08052 0.08105 Eigenvalues --- 0.08190 0.10200 0.10534 0.12391 0.15960 Eigenvalues --- 0.15964 0.17500 0.22085 0.36030 0.36030 Eigenvalues --- 0.36030 0.36035 0.36051 0.36059 0.36059 Eigenvalues --- 0.36060 0.36368 0.36392 0.39713 0.40026 Eigenvalues --- 0.41807 0.447281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D35 1 0.66991 -0.54487 -0.12714 -0.12714 0.12261 D17 A25 A1 D36 D20 1 -0.12261 -0.12135 -0.12135 0.12047 -0.12047 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04758 -0.12714 -0.00176 -0.06744 2 R2 -0.61938 0.66991 -0.03343 -0.00779 3 R3 0.00297 0.00037 0.00000 0.00596 4 R4 0.00246 0.00009 0.00000 0.01808 5 R5 -0.04819 0.11489 0.00000 0.01931 6 R6 -0.00003 -0.00340 0.00377 0.02135 7 R7 0.61873 -0.54487 0.00000 0.03381 8 R8 -0.00304 0.00218 0.00001 0.04704 9 R9 -0.00252 -0.00041 0.01858 0.04714 10 R10 -0.04818 0.11489 -0.00244 0.05051 11 R11 -0.00252 -0.00041 -0.00242 0.05617 12 R12 -0.00304 0.00218 0.00000 0.05658 13 R13 0.04758 -0.12714 0.00000 0.05888 14 R14 -0.00003 -0.00340 0.00045 0.06097 15 R15 0.00246 0.00009 0.00000 0.07065 16 R16 0.00297 0.00037 0.00246 0.07268 17 A1 0.11937 -0.12135 0.00000 0.07707 18 A2 -0.01653 0.01980 0.00690 0.08000 19 A3 -0.02260 0.01995 -0.00700 0.08052 20 A4 -0.00145 0.01847 -0.00001 0.08105 21 A5 0.00881 0.00048 -0.00612 0.08190 22 A6 -0.01528 0.00469 0.00000 0.10200 23 A7 -0.00006 0.00570 -0.01156 0.10534 24 A8 -0.00917 0.00282 0.00000 0.12391 25 A9 0.00920 -0.00841 0.00000 0.15960 26 A10 -0.11861 0.11442 -0.00054 0.15964 27 A11 0.03036 -0.03342 0.00000 0.17500 28 A12 0.02413 -0.02797 0.00505 0.22085 29 A13 0.00042 -0.00617 -0.00115 0.36030 30 A14 -0.01059 0.01740 -0.00006 0.36030 31 A15 0.01910 -0.01117 -0.00079 0.36030 32 A16 -0.11862 0.11442 -0.00337 0.36035 33 A17 -0.01060 0.01740 -0.00390 0.36051 34 A18 0.00040 -0.00617 -0.00025 0.36059 35 A19 0.02414 -0.02797 -0.00008 0.36059 36 A20 0.03036 -0.03341 -0.00171 0.36060 37 A21 0.01910 -0.01117 0.00000 0.36368 38 A22 -0.00005 0.00570 -0.00015 0.36392 39 A23 0.00920 -0.00841 0.01001 0.39713 40 A24 -0.00917 0.00282 0.00003 0.40026 41 A25 0.11937 -0.12135 -0.00002 0.41807 42 A26 0.00880 0.00048 -0.03723 0.44728 43 A27 -0.00146 0.01847 0.000001000.00000 44 A28 -0.02259 0.01995 0.000001000.00000 45 A29 -0.01653 0.01980 0.000001000.00000 46 A30 -0.01529 0.00469 0.000001000.00000 47 D1 0.06097 -0.05391 0.000001000.00000 48 D2 0.06099 -0.05565 0.000001000.00000 49 D3 0.12632 -0.10051 0.000001000.00000 50 D4 0.12633 -0.10226 0.000001000.00000 51 D5 -0.01644 0.01418 0.000001000.00000 52 D6 -0.01642 0.01243 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00657 0.00891 0.000001000.00000 55 D9 0.00744 -0.00329 0.000001000.00000 56 D10 -0.00744 0.00329 0.000001000.00000 57 D11 -0.01401 0.01221 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00656 -0.00891 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01400 -0.01220 0.000001000.00000 62 D16 0.06247 -0.06843 0.000001000.00000 63 D17 0.12632 -0.12261 0.000001000.00000 64 D18 -0.01452 0.01373 0.000001000.00000 65 D19 0.06182 -0.06629 0.000001000.00000 66 D20 0.12567 -0.12047 0.000001000.00000 67 D21 -0.01517 0.01587 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00207 -0.00232 0.000001000.00000 70 D24 0.01446 -0.00857 0.000001000.00000 71 D25 -0.01446 0.00858 0.000001000.00000 72 D26 -0.01653 0.00625 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00208 0.00233 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01654 -0.00625 0.000001000.00000 77 D31 -0.06248 0.06843 0.000001000.00000 78 D32 -0.06181 0.06629 0.000001000.00000 79 D33 0.01452 -0.01373 0.000001000.00000 80 D34 0.01518 -0.01586 0.000001000.00000 81 D35 -0.12634 0.12261 0.000001000.00000 82 D36 -0.12568 0.12047 0.000001000.00000 83 D37 -0.06097 0.05391 0.000001000.00000 84 D38 0.01643 -0.01416 0.000001000.00000 85 D39 -0.12630 0.10051 0.000001000.00000 86 D40 -0.06099 0.05566 0.000001000.00000 87 D41 0.01641 -0.01242 0.000001000.00000 88 D42 -0.12633 0.10225 0.000001000.00000 RFO step: Lambda0=4.606026283D-05 Lambda=-4.20952720D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05803133 RMS(Int)= 0.00195972 Iteration 2 RMS(Cart)= 0.00259556 RMS(Int)= 0.00063356 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00063356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62864 -0.02301 0.00000 -0.01623 -0.01623 2.61242 R2 5.19388 -0.01051 0.00000 -0.14426 -0.14417 5.04971 R3 2.03273 -0.00263 0.00000 -0.00306 -0.00306 2.02967 R4 2.03347 -0.00204 0.00000 -0.00149 -0.00149 2.03198 R5 2.61111 -0.01177 0.00000 0.00107 0.00107 2.61218 R6 2.03013 0.00012 0.00000 0.00415 0.00415 2.03429 R7 5.25519 -0.01069 0.00000 -0.21506 -0.21515 5.04004 R8 2.03519 -0.00228 0.00000 -0.00341 -0.00341 2.03179 R9 2.03620 -0.00162 0.00000 -0.00156 -0.00156 2.03464 R10 2.61110 -0.01177 0.00000 0.00108 0.00108 2.61217 R11 2.03620 -0.00162 0.00000 -0.00156 -0.00156 2.03464 R12 2.03519 -0.00228 0.00000 -0.00340 -0.00340 2.03178 R13 2.62866 -0.02301 0.00000 -0.01623 -0.01623 2.61242 R14 2.03013 0.00012 0.00000 0.00415 0.00415 2.03429 R15 2.03347 -0.00204 0.00000 -0.00148 -0.00148 2.03198 R16 2.03273 -0.00263 0.00000 -0.00306 -0.00306 2.02967 A1 1.53584 0.00434 0.00000 0.02152 0.02191 1.55774 A2 2.08734 0.00089 0.00000 0.01001 0.00996 2.09730 A3 2.09217 -0.00018 0.00000 0.00592 0.00589 2.09805 A4 1.76331 -0.00299 0.00000 -0.03042 -0.03071 1.73260 A5 1.79464 -0.00772 0.00000 -0.04213 -0.04243 1.75221 A6 2.02217 0.00196 0.00000 0.00602 0.00462 2.02680 A7 2.18209 0.00162 0.00000 -0.00663 -0.00678 2.17531 A8 2.04933 -0.00143 0.00000 0.00068 0.00054 2.04986 A9 2.04993 -0.00048 0.00000 0.00414 0.00398 2.05391 A10 1.52387 0.00451 0.00000 0.03548 0.03574 1.55961 A11 2.08317 0.00153 0.00000 0.01384 0.01418 2.09735 A12 2.08033 -0.00035 0.00000 0.00846 0.00861 2.08894 A13 1.92288 -0.00749 0.00000 -0.06051 -0.06100 1.86189 A14 1.78250 -0.00829 0.00000 -0.04424 -0.04479 1.73771 A15 1.97246 0.00492 0.00000 0.01690 0.01405 1.98651 A16 1.52385 0.00451 0.00000 0.03548 0.03574 1.55959 A17 1.78248 -0.00829 0.00000 -0.04423 -0.04479 1.73770 A18 1.92287 -0.00749 0.00000 -0.06050 -0.06099 1.86187 A19 2.08033 -0.00035 0.00000 0.00846 0.00860 2.08894 A20 2.08318 0.00153 0.00000 0.01383 0.01417 2.09736 A21 1.97247 0.00492 0.00000 0.01689 0.01404 1.98651 A22 2.18209 0.00162 0.00000 -0.00663 -0.00678 2.17531 A23 2.04994 -0.00049 0.00000 0.00414 0.00398 2.05392 A24 2.04932 -0.00143 0.00000 0.00068 0.00054 2.04986 A25 1.53585 0.00434 0.00000 0.02151 0.02190 1.55775 A26 1.79468 -0.00772 0.00000 -0.04214 -0.04244 1.75224 A27 1.76333 -0.00299 0.00000 -0.03043 -0.03071 1.73262 A28 2.09216 -0.00018 0.00000 0.00592 0.00589 2.09805 A29 2.08733 0.00089 0.00000 0.01002 0.00997 2.09730 A30 2.02217 0.00196 0.00000 0.00603 0.00462 2.02679 D1 1.65272 -0.00844 0.00000 -0.05925 -0.05930 1.59342 D2 -1.42192 -0.00308 0.00000 -0.02655 -0.02663 -1.44855 D3 -2.85800 -0.00932 0.00000 -0.08120 -0.08124 -2.93924 D4 0.35055 -0.00397 0.00000 -0.04850 -0.04857 0.30198 D5 -0.15639 -0.00201 0.00000 -0.02362 -0.02357 -0.17996 D6 3.05216 0.00334 0.00000 0.00908 0.00911 3.06127 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09805 -0.00016 0.00000 -0.00745 -0.00701 -2.10506 D9 2.09054 0.00158 0.00000 0.01246 0.01205 2.10258 D10 -2.09055 -0.00158 0.00000 -0.01246 -0.01204 -2.10259 D11 2.09459 -0.00174 0.00000 -0.01991 -0.01906 2.07553 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09805 0.00016 0.00000 0.00745 0.00701 2.10506 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09460 0.00174 0.00000 0.01991 0.01906 -2.07554 D16 -1.64651 0.00835 0.00000 0.05209 0.05212 -1.59439 D17 2.68720 0.01413 0.00000 0.09909 0.09927 2.78648 D18 0.14070 0.00134 0.00000 0.02187 0.02164 0.16235 D19 1.42810 0.00296 0.00000 0.01926 0.01926 1.44736 D20 -0.52137 0.00874 0.00000 0.06626 0.06641 -0.45496 D21 -3.06787 -0.00405 0.00000 -0.01096 -0.01122 -3.07909 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.08215 0.00008 0.00000 0.01353 0.01269 2.09484 D24 -2.10089 -0.00224 0.00000 -0.01930 -0.01829 -2.11918 D25 2.10088 0.00224 0.00000 0.01930 0.01830 2.11917 D26 -2.10016 0.00232 0.00000 0.03283 0.03098 -2.06917 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.08216 -0.00008 0.00000 -0.01353 -0.01269 -2.09485 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.10014 -0.00232 0.00000 -0.03283 -0.03098 2.06915 D31 1.64651 -0.00834 0.00000 -0.05209 -0.05212 1.59440 D32 -1.42810 -0.00296 0.00000 -0.01926 -0.01925 -1.44735 D33 -0.14066 -0.00134 0.00000 -0.02188 -0.02165 -0.16231 D34 3.06791 0.00405 0.00000 0.01095 0.01121 3.07912 D35 -2.68723 -0.01413 0.00000 -0.09908 -0.09926 -2.78649 D36 0.52134 -0.00874 0.00000 -0.06625 -0.06640 0.45494 D37 -1.65274 0.00844 0.00000 0.05926 0.05931 -1.59343 D38 0.15642 0.00201 0.00000 0.02362 0.02356 0.17998 D39 2.85795 0.00932 0.00000 0.08122 0.08125 2.93920 D40 1.42190 0.00308 0.00000 0.02656 0.02664 1.44853 D41 -3.05213 -0.00334 0.00000 -0.00909 -0.00911 -3.06124 D42 -0.35060 0.00397 0.00000 0.04851 0.04858 -0.30202 Item Value Threshold Converged? Maximum Force 0.023015 0.000450 NO RMS Force 0.006133 0.000300 NO Maximum Displacement 0.214482 0.001800 NO RMS Displacement 0.059721 0.001200 NO Predicted change in Energy=-1.652508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306377 0.175019 -1.459550 2 6 0 -1.887580 -0.430489 -0.289471 3 6 0 -1.153812 0.196061 0.700374 4 6 0 1.089956 -0.623606 -0.485770 5 6 0 0.330145 -1.240646 -1.461839 6 6 0 -0.058303 -0.646227 -2.647967 7 1 0 -3.024556 -0.312223 -2.092327 8 1 0 -2.071082 -1.485947 -0.183715 9 1 0 -0.060258 -2.220518 -1.246703 10 1 0 0.361802 0.298730 -2.942572 11 1 0 -0.485330 -1.239836 -3.434652 12 1 0 -2.212722 1.239238 -1.581580 13 1 0 -1.139580 -0.204602 1.698005 14 1 0 -1.000267 1.260867 0.657221 15 1 0 1.544462 0.331258 -0.688034 16 1 0 1.623379 -1.213926 0.237405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382431 0.000000 3 C 2.448289 1.382307 0.000000 4 C 3.622310 2.990243 2.667075 0.000000 5 C 2.992550 2.636115 2.990220 1.382303 0.000000 6 C 2.672193 2.992542 3.622289 2.448287 1.382435 7 H 1.074055 2.134711 3.399590 4.428002 3.537443 8 H 2.107588 1.076498 2.110011 3.290446 2.731238 9 H 3.290737 2.731228 3.290414 2.110010 1.076498 10 H 3.055133 3.553931 3.946984 2.723378 2.136177 11 H 3.036289 3.537444 4.427991 3.399584 2.134711 12 H 1.075279 2.136177 2.723384 3.946982 3.553918 13 H 3.387577 2.135554 1.075175 3.148853 3.635669 14 H 2.713984 2.131722 1.076685 3.037549 3.538075 15 H 3.930471 3.538082 3.037538 1.076685 2.131718 16 H 4.500200 3.635685 3.148840 1.075174 2.135556 6 7 8 9 10 6 C 0.000000 7 H 3.036273 0.000000 8 H 3.290737 2.435065 0.000000 9 H 2.107591 3.625429 2.390178 0.000000 10 H 1.075278 3.544518 4.088434 3.066059 0.000000 11 H 1.074056 3.018273 3.625434 2.435066 1.823996 12 H 3.055107 1.823998 3.066059 4.088417 3.060233 13 H 4.500186 4.234541 2.459758 3.728292 4.903310 14 H 3.930467 3.759305 3.065747 4.077817 3.967297 15 H 2.713977 4.823073 4.077834 3.065746 2.546112 16 H 3.387582 5.276744 3.728321 2.459764 3.740583 11 12 13 14 15 11 H 0.000000 12 H 3.544511 0.000000 13 H 5.276734 3.740586 0.000000 14 H 4.823080 2.546123 1.802842 0.000000 15 H 3.759295 3.967276 3.631034 3.024819 0.000000 16 H 4.234540 4.903304 3.284209 3.631028 1.802847 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 1.336114 1.222286 -0.200697 2 6 0 1.318061 -0.000049 0.444816 3 6 0 1.333517 -1.225991 -0.193620 4 6 0 -1.333558 -1.225964 -0.193621 5 6 0 -1.318054 -0.000030 0.444820 6 6 0 -1.336079 1.222311 -0.200691 7 1 0 1.509155 2.124244 0.356190 8 1 0 1.195100 0.005330 1.514255 9 1 0 -1.195079 0.005344 1.514257 10 1 0 -1.530115 1.273478 -1.257079 11 1 0 -1.509118 2.124266 0.356202 12 1 0 1.530118 1.273449 -1.257091 13 1 0 1.642082 -2.108171 0.337933 14 1 0 1.512395 -1.272612 -1.254318 15 1 0 -1.512423 -1.272571 -1.254321 16 1 0 -1.642126 -2.108145 0.337926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4102966 3.0166961 2.0546510 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 219.1335287905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.558516669 A.U. after 12 cycles Convg = 0.3055D-08 -V/T = 2.0028 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 0.013963300 -0.011513082 0.009662586 2 6 -0.017501510 0.019132897 0.000865579 3 6 0.001429308 -0.003605384 -0.009438387 4 6 -0.009523020 0.000398137 -0.003646506 5 6 0.017811524 0.006231871 -0.017808009 6 6 -0.004521194 -0.004762970 0.019436804 7 1 0.006192550 -0.001778236 -0.003000880 8 1 -0.004266027 0.002395031 0.002531413 9 1 0.004905578 -0.000955494 -0.002316967 10 1 -0.003454961 0.000484408 0.002092704 11 1 -0.005739524 0.002580915 0.003306810 12 1 0.003250753 -0.001966038 -0.001452093 13 1 0.010617562 -0.006639645 -0.004460855 14 1 0.002950784 -0.002102873 -0.003501865 15 1 -0.004932767 0.000776407 0.000666286 16 1 -0.011182358 0.001324057 0.007063382 ------------------------------------------------------------------- Cartesian Forces: Max 0.019436804 RMS 0.007899656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018085211 RMS 0.005185513 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06753 0.00599 0.00705 0.01810 0.01941 Eigenvalues --- 0.02158 0.03413 0.04733 0.04739 0.05373 Eigenvalues --- 0.05669 0.05689 0.06053 0.06234 0.07178 Eigenvalues --- 0.07340 0.07751 0.07981 0.08021 0.08052 Eigenvalues --- 0.08219 0.09967 0.10783 0.12633 0.15913 Eigenvalues --- 0.15938 0.17636 0.22107 0.36030 0.36030 Eigenvalues --- 0.36031 0.36035 0.36052 0.36059 0.36059 Eigenvalues --- 0.36061 0.36368 0.36438 0.39780 0.39892 Eigenvalues --- 0.41731 0.449051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 A16 1 0.63499 -0.58814 -0.12665 -0.12665 0.11912 A10 A25 A1 R5 R10 1 0.11912 -0.11614 -0.11613 0.11562 0.11561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04712 -0.12665 0.00374 -0.06753 2 R2 -0.62157 0.63499 0.00000 0.00599 3 R3 0.00290 0.00019 -0.03148 0.00705 4 R4 0.00241 0.00009 0.00000 0.01810 5 R5 -0.04836 0.11562 0.00000 0.01941 6 R6 -0.00001 -0.00273 0.00005 0.02158 7 R7 0.61638 -0.58814 0.00000 0.03413 8 R8 -0.00310 0.00185 0.01380 0.04733 9 R9 -0.00257 -0.00050 -0.00001 0.04739 10 R10 -0.04836 0.11561 -0.01059 0.05373 11 R11 -0.00256 -0.00050 0.00000 0.05669 12 R12 -0.00310 0.00185 0.00425 0.05689 13 R13 0.04713 -0.12665 0.00000 0.06053 14 R14 -0.00001 -0.00273 0.00058 0.06234 15 R15 0.00241 0.00009 0.00000 0.07178 16 R16 0.00290 0.00019 0.00133 0.07340 17 A1 0.11961 -0.11613 0.00000 0.07751 18 A2 -0.01373 0.01907 -0.00003 0.07981 19 A3 -0.01912 0.01848 0.00002 0.08021 20 A4 -0.00372 0.01337 -0.00716 0.08052 21 A5 0.00785 -0.00611 0.00262 0.08219 22 A6 -0.01364 0.00374 0.00000 0.09967 23 A7 -0.00002 0.00499 -0.00797 0.10783 24 A8 -0.00910 0.00276 0.00000 0.12633 25 A9 0.00905 -0.00801 0.00000 0.15913 26 A10 -0.11780 0.11912 0.00008 0.15938 27 A11 0.02599 -0.02739 0.00000 0.17636 28 A12 0.02085 -0.02281 0.00399 0.22107 29 A13 0.00167 -0.01702 -0.00009 0.36030 30 A14 -0.01085 0.01047 -0.00005 0.36030 31 A15 0.01700 -0.00700 -0.00128 0.36031 32 A16 -0.11780 0.11912 -0.00264 0.36035 33 A17 -0.01086 0.01047 -0.00202 0.36052 34 A18 0.00166 -0.01702 -0.00009 0.36059 35 A19 0.02085 -0.02281 -0.00005 0.36059 36 A20 0.02599 -0.02739 -0.00126 0.36061 37 A21 0.01700 -0.00700 0.00000 0.36368 38 A22 -0.00002 0.00499 -0.00138 0.36438 39 A23 0.00905 -0.00801 0.00661 0.39780 40 A24 -0.00911 0.00276 0.00006 0.39892 41 A25 0.11961 -0.11614 -0.00001 0.41731 42 A26 0.00784 -0.00611 -0.02900 0.44905 43 A27 -0.00373 0.01337 0.000001000.00000 44 A28 -0.01911 0.01848 0.000001000.00000 45 A29 -0.01373 0.01908 0.000001000.00000 46 A30 -0.01364 0.00374 0.000001000.00000 47 D1 0.06053 -0.06439 0.000001000.00000 48 D2 0.06099 -0.06078 0.000001000.00000 49 D3 0.12532 -0.11546 0.000001000.00000 50 D4 0.12578 -0.11184 0.000001000.00000 51 D5 -0.01734 0.00946 0.000001000.00000 52 D6 -0.01688 0.01307 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00580 0.00557 0.000001000.00000 55 D9 0.00748 -0.00064 0.000001000.00000 56 D10 -0.00748 0.00064 0.000001000.00000 57 D11 -0.01328 0.00620 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00578 -0.00556 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01327 -0.00620 0.000001000.00000 62 D16 0.06398 -0.05898 0.000001000.00000 63 D17 0.12909 -0.10665 0.000001000.00000 64 D18 -0.01464 0.01977 0.000001000.00000 65 D19 0.06257 -0.06204 0.000001000.00000 66 D20 0.12768 -0.10971 0.000001000.00000 67 D21 -0.01605 0.01672 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00186 0.00008 0.000001000.00000 70 D24 0.01278 -0.00915 0.000001000.00000 71 D25 -0.01278 0.00915 0.000001000.00000 72 D26 -0.01464 0.00923 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00186 -0.00008 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01464 -0.00923 0.000001000.00000 77 D31 -0.06398 0.05898 0.000001000.00000 78 D32 -0.06257 0.06204 0.000001000.00000 79 D33 0.01465 -0.01978 0.000001000.00000 80 D34 0.01606 -0.01672 0.000001000.00000 81 D35 -0.12911 0.10665 0.000001000.00000 82 D36 -0.12769 0.10971 0.000001000.00000 83 D37 -0.06053 0.06440 0.000001000.00000 84 D38 0.01732 -0.00945 0.000001000.00000 85 D39 -0.12531 0.11546 0.000001000.00000 86 D40 -0.06100 0.06078 0.000001000.00000 87 D41 0.01686 -0.01307 0.000001000.00000 88 D42 -0.12577 0.11184 0.000001000.00000 RFO step: Lambda0=2.070108071D-04 Lambda=-3.21346724D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.05981793 RMS(Int)= 0.00135736 Iteration 2 RMS(Cart)= 0.00170114 RMS(Int)= 0.00056913 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00056913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.01808 0.00000 -0.01277 -0.01277 2.59965 R2 5.04971 -0.00768 0.00000 -0.18219 -0.18212 4.86759 R3 2.02967 -0.00157 0.00000 -0.00211 -0.00211 2.02756 R4 2.03198 -0.00150 0.00000 -0.00175 -0.00175 2.03023 R5 2.61218 -0.00996 0.00000 -0.01318 -0.01318 2.59900 R6 2.03429 -0.00137 0.00000 -0.00081 -0.00081 2.03348 R7 5.04004 -0.01209 0.00000 -0.17290 -0.17297 4.86708 R8 2.03179 -0.00152 0.00000 -0.00336 -0.00336 2.02842 R9 2.03464 -0.00152 0.00000 -0.00298 -0.00298 2.03166 R10 2.61217 -0.00996 0.00000 -0.01317 -0.01318 2.59900 R11 2.03464 -0.00152 0.00000 -0.00298 -0.00298 2.03167 R12 2.03178 -0.00152 0.00000 -0.00336 -0.00336 2.02842 R13 2.61242 -0.01809 0.00000 -0.01278 -0.01277 2.59965 R14 2.03429 -0.00137 0.00000 -0.00081 -0.00081 2.03348 R15 2.03198 -0.00150 0.00000 -0.00175 -0.00175 2.03023 R16 2.02967 -0.00157 0.00000 -0.00212 -0.00212 2.02756 A1 1.55774 0.00408 0.00000 0.04336 0.04363 1.60138 A2 2.09730 0.00049 0.00000 0.00425 0.00428 2.10159 A3 2.09805 -0.00017 0.00000 0.00068 0.00128 2.09933 A4 1.73260 -0.00139 0.00000 -0.01707 -0.01744 1.71516 A5 1.75221 -0.00734 0.00000 -0.05437 -0.05460 1.69761 A6 2.02680 0.00135 0.00000 0.00513 0.00410 2.03090 A7 2.17531 0.00155 0.00000 -0.00510 -0.00550 2.16981 A8 2.04986 -0.00082 0.00000 0.00200 0.00158 2.05144 A9 2.05391 -0.00116 0.00000 -0.00139 -0.00180 2.05212 A10 1.55961 0.00497 0.00000 0.04159 0.04188 1.60149 A11 2.09735 0.00050 0.00000 0.00585 0.00623 2.10357 A12 2.08894 -0.00065 0.00000 0.00153 0.00192 2.09086 A13 1.86189 -0.00529 0.00000 -0.04987 -0.05025 1.81164 A14 1.73771 -0.00746 0.00000 -0.05255 -0.05295 1.68476 A15 1.98651 0.00373 0.00000 0.02128 0.01892 2.00542 A16 1.55959 0.00497 0.00000 0.04160 0.04189 1.60148 A17 1.73770 -0.00746 0.00000 -0.05254 -0.05294 1.68476 A18 1.86187 -0.00529 0.00000 -0.04987 -0.05025 1.81163 A19 2.08894 -0.00065 0.00000 0.00153 0.00192 2.09085 A20 2.09736 0.00050 0.00000 0.00584 0.00622 2.10358 A21 1.98651 0.00373 0.00000 0.02127 0.01891 2.00543 A22 2.17531 0.00155 0.00000 -0.00510 -0.00550 2.16981 A23 2.05392 -0.00116 0.00000 -0.00139 -0.00180 2.05212 A24 2.04986 -0.00082 0.00000 0.00200 0.00158 2.05145 A25 1.55775 0.00408 0.00000 0.04336 0.04363 1.60138 A26 1.75224 -0.00734 0.00000 -0.05438 -0.05461 1.69763 A27 1.73262 -0.00139 0.00000 -0.01707 -0.01745 1.71517 A28 2.09805 -0.00017 0.00000 0.00068 0.00128 2.09933 A29 2.09730 0.00049 0.00000 0.00425 0.00429 2.10158 A30 2.02679 0.00135 0.00000 0.00514 0.00410 2.03089 D1 1.59342 -0.00882 0.00000 -0.08068 -0.08071 1.51271 D2 -1.44855 -0.00346 0.00000 -0.02623 -0.02624 -1.47478 D3 -2.93924 -0.00799 0.00000 -0.07458 -0.07452 -3.01376 D4 0.30198 -0.00263 0.00000 -0.02013 -0.02005 0.28193 D5 -0.17996 -0.00269 0.00000 -0.04323 -0.04327 -0.22323 D6 3.06127 0.00267 0.00000 0.01122 0.01120 3.07247 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10506 0.00002 0.00000 -0.00453 -0.00382 -2.10888 D9 2.10258 0.00112 0.00000 0.01082 0.01064 2.11323 D10 -2.10259 -0.00112 0.00000 -0.01081 -0.01064 -2.11323 D11 2.07553 -0.00110 0.00000 -0.01534 -0.01446 2.06107 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.10506 -0.00002 0.00000 0.00453 0.00382 2.10888 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07554 0.00110 0.00000 0.01534 0.01446 -2.06108 D16 -1.59439 0.00836 0.00000 0.08161 0.08163 -1.51276 D17 2.78648 0.01143 0.00000 0.11354 0.11355 2.90003 D18 0.16235 0.00256 0.00000 0.04510 0.04492 0.20727 D19 1.44736 0.00300 0.00000 0.02721 0.02731 1.47467 D20 -0.45496 0.00607 0.00000 0.05914 0.05924 -0.39572 D21 -3.07909 -0.00280 0.00000 -0.00930 -0.00939 -3.08848 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09484 -0.00035 0.00000 0.00495 0.00409 2.09893 D24 -2.11918 -0.00134 0.00000 -0.01203 -0.01118 -2.13036 D25 2.11917 0.00134 0.00000 0.01203 0.01118 2.13035 D26 -2.06917 0.00099 0.00000 0.01698 0.01527 -2.05391 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09485 0.00035 0.00000 -0.00495 -0.00409 -2.09894 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.06915 -0.00099 0.00000 -0.01697 -0.01526 2.05389 D31 1.59440 -0.00836 0.00000 -0.08161 -0.08162 1.51278 D32 -1.44735 -0.00300 0.00000 -0.02721 -0.02731 -1.47466 D33 -0.16231 -0.00256 0.00000 -0.04511 -0.04493 -0.20725 D34 3.07912 0.00280 0.00000 0.00929 0.00938 3.08850 D35 -2.78649 -0.01143 0.00000 -0.11353 -0.11355 -2.90004 D36 0.45494 -0.00607 0.00000 -0.05914 -0.05923 0.39571 D37 -1.59343 0.00882 0.00000 0.08069 0.08071 -1.51272 D38 0.17998 0.00269 0.00000 0.04323 0.04326 0.22324 D39 2.93920 0.00799 0.00000 0.07460 0.07454 3.01374 D40 1.44853 0.00346 0.00000 0.02623 0.02624 1.47477 D41 -3.06124 -0.00267 0.00000 -0.01123 -0.01121 -3.07246 D42 -0.30202 0.00263 0.00000 0.02014 0.02006 -0.28196 Item Value Threshold Converged? Maximum Force 0.018085 0.000450 NO RMS Force 0.005186 0.000300 NO Maximum Displacement 0.174322 0.001800 NO RMS Displacement 0.059989 0.001200 NO Predicted change in Energy=-1.465777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263890 0.156559 -1.474783 2 6 0 -1.898825 -0.429253 -0.284812 3 6 0 -1.120551 0.178880 0.672269 4 6 0 1.046215 -0.612658 -0.473170 5 6 0 0.338941 -1.246732 -1.467779 6 6 0 -0.096896 -0.635069 -2.620339 7 1 0 -2.967533 -0.326776 -2.124755 8 1 0 -2.121619 -1.474050 -0.155640 9 1 0 -0.012099 -2.244679 -1.270807 10 1 0 0.275156 0.335309 -2.892687 11 1 0 -0.540816 -1.213288 -3.407607 12 1 0 -2.120474 1.210464 -1.626262 13 1 0 -1.052186 -0.232318 1.661421 14 1 0 -0.916682 1.232329 0.604851 15 1 0 1.455785 0.365647 -0.649339 16 1 0 1.545353 -1.181214 0.288265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375674 0.000000 3 C 2.432601 1.375332 0.000000 4 C 3.542840 2.956751 2.575546 0.000000 5 C 2.957027 2.659940 2.956737 1.375330 0.000000 6 C 2.575818 2.957025 3.542831 2.432600 1.375675 7 H 1.072936 2.130265 3.389745 4.349671 3.494383 8 H 2.102205 1.076069 2.102319 3.298181 2.797810 9 H 3.298198 2.797801 3.298158 2.102319 1.076069 10 H 2.913616 3.480196 3.831629 2.710579 2.130091 11 H 2.929382 3.494388 4.349668 3.389741 2.130264 12 H 1.074351 2.130091 2.710582 3.831621 3.480181 13 H 3.384556 2.131526 1.073396 3.017353 3.571577 14 H 2.701319 2.125314 1.075111 2.901563 3.466718 15 H 3.815895 3.466721 2.901558 1.075111 2.125312 16 H 4.405486 3.571586 3.017343 1.073395 2.131528 6 7 8 9 10 6 C 0.000000 7 H 2.929370 0.000000 8 H 3.298202 2.430890 0.000000 9 H 2.102207 3.625213 2.507497 0.000000 10 H 1.074351 3.397516 4.063219 3.060940 0.000000 11 H 1.072937 2.884540 3.625221 2.430890 1.824584 12 H 2.913598 1.824586 3.060939 4.063202 2.847591 13 H 4.405480 4.244126 2.446895 3.705312 4.777440 14 H 3.815898 3.753339 3.058547 4.052894 3.802355 15 H 2.701313 4.714027 4.052906 3.058546 2.535235 16 H 3.384558 5.188340 3.705333 2.446900 3.745891 11 12 13 14 15 11 H 0.000000 12 H 3.397512 0.000000 13 H 5.188337 3.745893 0.000000 14 H 4.714037 2.535244 1.811046 0.000000 15 H 3.753331 3.802332 3.462238 2.820059 0.000000 16 H 4.244125 4.777429 3.087583 3.462230 1.811050 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 1.287916 1.215153 -0.198216 2 6 0 1.329973 -0.000020 0.445261 3 6 0 1.287764 -1.217443 -0.193204 4 6 0 -1.287782 -1.217432 -0.193206 5 6 0 -1.329967 -0.000013 0.445265 6 6 0 -1.287902 1.215163 -0.198211 7 1 0 1.442274 2.125101 0.348923 8 1 0 1.253758 0.002488 1.518625 9 1 0 -1.253739 0.002491 1.518628 10 1 0 -1.423801 1.269586 -1.262541 11 1 0 -1.442265 2.125107 0.348934 12 1 0 1.423790 1.269574 -1.262550 13 1 0 1.543784 -2.117778 0.332180 14 1 0 1.410024 -1.265632 -1.260253 15 1 0 -1.410035 -1.265611 -1.260256 16 1 0 -1.543799 -2.117771 0.332173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427552 3.1499042 2.1238795 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 221.2818436005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.573000544 A.U. after 12 cycles Convg = 0.3965D-08 -V/T = 2.0024 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 0.013516029 -0.009362332 0.001122352 2 6 -0.014237108 0.012726474 0.002193694 3 6 0.007469991 -0.003468832 -0.006814119 4 6 -0.009998596 0.002913603 0.002420843 5 6 0.014137819 0.002360704 -0.012808032 6 6 -0.009615297 -0.000913600 0.013351295 7 1 0.003815289 -0.001098584 -0.002019799 8 1 -0.004169030 0.001780908 0.002201019 9 1 0.004300389 -0.001313105 -0.002276327 10 1 -0.002182444 0.000284949 0.001126963 11 1 -0.003665821 0.001634453 0.001934898 12 1 0.001896549 -0.001205588 -0.001029375 13 1 0.007399218 -0.004655298 -0.003099864 14 1 0.001801051 -0.001106557 -0.001800766 15 1 -0.002667186 0.000525359 0.000561855 16 1 -0.007800852 0.000897446 0.004935362 ------------------------------------------------------------------- Cartesian Forces: Max 0.014237108 RMS 0.006125213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012024266 RMS 0.003676777 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06729 0.00596 0.00661 0.01774 0.01958 Eigenvalues --- 0.02186 0.03488 0.04822 0.04874 0.05432 Eigenvalues --- 0.05676 0.05713 0.06175 0.06379 0.07306 Eigenvalues --- 0.07337 0.07785 0.07894 0.07911 0.08091 Eigenvalues --- 0.08380 0.09647 0.10863 0.13062 0.15801 Eigenvalues --- 0.15835 0.17880 0.22101 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36054 0.36059 0.36059 Eigenvalues --- 0.36061 0.36368 0.36438 0.39792 0.39855 Eigenvalues --- 0.41667 0.450701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 A16 1 0.63130 -0.59431 -0.12667 -0.12667 0.11856 A10 D39 D3 R5 R10 1 0.11856 0.11808 -0.11807 0.11467 0.11467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04706 -0.12667 0.00258 -0.06729 2 R2 -0.62161 0.63130 0.00000 0.00596 3 R3 0.00292 0.00015 -0.02750 0.00661 4 R4 0.00243 0.00008 0.00000 0.01774 5 R5 -0.04806 0.11467 0.00000 0.01958 6 R6 -0.00001 -0.00276 0.00156 0.02186 7 R7 0.61569 -0.59431 0.00000 0.03488 8 R8 -0.00309 0.00171 0.00847 0.04822 9 R9 -0.00256 -0.00062 0.00000 0.04874 10 R10 -0.04806 0.11467 -0.00797 0.05432 11 R11 -0.00256 -0.00062 0.00000 0.05676 12 R12 -0.00309 0.00171 0.00654 0.05713 13 R13 0.04706 -0.12667 0.00000 0.06175 14 R14 -0.00001 -0.00276 0.00013 0.06379 15 R15 0.00243 0.00008 0.00000 0.07306 16 R16 0.00292 0.00015 -0.00056 0.07337 17 A1 0.11937 -0.11446 0.00000 0.07785 18 A2 -0.01341 0.01811 -0.00089 0.07894 19 A3 -0.01633 0.01674 0.00000 0.07911 20 A4 -0.00389 0.01211 -0.00421 0.08091 21 A5 0.00771 -0.00685 0.00120 0.08380 22 A6 -0.01301 0.00328 0.00000 0.09647 23 A7 -0.00009 0.00628 -0.00521 0.10863 24 A8 -0.00881 0.00206 0.00000 0.13062 25 A9 0.00878 -0.00892 0.00000 0.15801 26 A10 -0.11763 0.11856 -0.00017 0.15835 27 A11 0.02257 -0.02436 0.00000 0.17880 28 A12 0.01742 -0.01975 0.00211 0.22101 29 A13 0.00233 -0.01882 0.00000 0.36030 30 A14 -0.01071 0.01000 -0.00002 0.36030 31 A15 0.01550 -0.00466 0.00001 0.36032 32 A16 -0.11763 0.11856 -0.00127 0.36036 33 A17 -0.01072 0.01000 -0.00093 0.36054 34 A18 0.00232 -0.01882 -0.00005 0.36059 35 A19 0.01743 -0.01975 -0.00003 0.36059 36 A20 0.02257 -0.02435 -0.00075 0.36061 37 A21 0.01550 -0.00466 0.00000 0.36368 38 A22 -0.00009 0.00628 -0.00071 0.36438 39 A23 0.00877 -0.00892 0.00007 0.39792 40 A24 -0.00881 0.00206 0.00465 0.39855 41 A25 0.11937 -0.11446 0.00000 0.41667 42 A26 0.00770 -0.00685 -0.01300 0.45070 43 A27 -0.00390 0.01211 0.000001000.00000 44 A28 -0.01633 0.01674 0.000001000.00000 45 A29 -0.01341 0.01811 0.000001000.00000 46 A30 -0.01302 0.00328 0.000001000.00000 47 D1 0.06083 -0.06576 0.000001000.00000 48 D2 0.06111 -0.06043 0.000001000.00000 49 D3 0.12637 -0.11807 0.000001000.00000 50 D4 0.12665 -0.11275 0.000001000.00000 51 D5 -0.01734 0.00842 0.000001000.00000 52 D6 -0.01705 0.01375 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00421 0.00288 0.000001000.00000 55 D9 0.00833 -0.00161 0.000001000.00000 56 D10 -0.00833 0.00161 0.000001000.00000 57 D11 -0.01254 0.00449 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00420 -0.00287 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01253 -0.00449 0.000001000.00000 62 D16 0.06412 -0.05710 0.000001000.00000 63 D17 0.13025 -0.10395 0.000001000.00000 64 D18 -0.01490 0.02137 0.000001000.00000 65 D19 0.06241 -0.06153 0.000001000.00000 66 D20 0.12853 -0.10839 0.000001000.00000 67 D21 -0.01661 0.01694 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00116 -0.00112 0.000001000.00000 70 D24 0.01228 -0.00756 0.000001000.00000 71 D25 -0.01228 0.00756 0.000001000.00000 72 D26 -0.01343 0.00643 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00117 0.00113 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01344 -0.00643 0.000001000.00000 77 D31 -0.06412 0.05710 0.000001000.00000 78 D32 -0.06240 0.06154 0.000001000.00000 79 D33 0.01491 -0.02138 0.000001000.00000 80 D34 0.01663 -0.01694 0.000001000.00000 81 D35 -0.13026 0.10396 0.000001000.00000 82 D36 -0.12855 0.10839 0.000001000.00000 83 D37 -0.06083 0.06576 0.000001000.00000 84 D38 0.01732 -0.00841 0.000001000.00000 85 D39 -0.12635 0.11808 0.000001000.00000 86 D40 -0.06112 0.06043 0.000001000.00000 87 D41 0.01703 -0.01374 0.000001000.00000 88 D42 -0.12664 0.11275 0.000001000.00000 RFO step: Lambda0=9.913813099D-05 Lambda=-2.61945277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.05703737 RMS(Int)= 0.00119395 Iteration 2 RMS(Cart)= 0.00167196 RMS(Int)= 0.00037452 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00037452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59965 -0.00867 0.00000 -0.00196 -0.00196 2.59769 R2 4.86759 -0.00877 0.00000 -0.18814 -0.18810 4.67949 R3 2.02756 -0.00078 0.00000 -0.00091 -0.00091 2.02664 R4 2.03023 -0.00078 0.00000 -0.00080 -0.00080 2.02943 R5 2.59900 -0.00317 0.00000 -0.00100 -0.00100 2.59800 R6 2.03348 -0.00060 0.00000 0.00025 0.00025 2.03373 R7 4.86708 -0.01202 0.00000 -0.18501 -0.18505 4.68202 R8 2.02842 -0.00060 0.00000 -0.00140 -0.00140 2.02702 R9 2.03166 -0.00063 0.00000 -0.00123 -0.00123 2.03043 R10 2.59900 -0.00317 0.00000 -0.00100 -0.00100 2.59800 R11 2.03167 -0.00063 0.00000 -0.00123 -0.00123 2.03043 R12 2.02842 -0.00060 0.00000 -0.00140 -0.00140 2.02702 R13 2.59965 -0.00867 0.00000 -0.00196 -0.00196 2.59769 R14 2.03348 -0.00060 0.00000 0.00025 0.00025 2.03373 R15 2.03023 -0.00078 0.00000 -0.00080 -0.00080 2.02943 R16 2.02756 -0.00078 0.00000 -0.00091 -0.00091 2.02664 A1 1.60138 0.00358 0.00000 0.04276 0.04290 1.64428 A2 2.10159 0.00033 0.00000 0.00336 0.00313 2.10472 A3 2.09933 -0.00008 0.00000 -0.00092 -0.00032 2.09901 A4 1.71516 -0.00035 0.00000 -0.00336 -0.00367 1.71149 A5 1.69761 -0.00598 0.00000 -0.05079 -0.05089 1.64671 A6 2.03090 0.00064 0.00000 0.00097 0.00052 2.03142 A7 2.16981 0.00057 0.00000 -0.00667 -0.00694 2.16287 A8 2.05144 -0.00065 0.00000 0.00026 -0.00004 2.05141 A9 2.05212 -0.00045 0.00000 0.00066 0.00036 2.05248 A10 1.60149 0.00415 0.00000 0.04215 0.04230 1.64379 A11 2.10357 0.00026 0.00000 0.00294 0.00322 2.10679 A12 2.09086 -0.00021 0.00000 0.00139 0.00189 2.09274 A13 1.81164 -0.00336 0.00000 -0.03272 -0.03299 1.77865 A14 1.68476 -0.00599 0.00000 -0.04862 -0.04882 1.63594 A15 2.00542 0.00205 0.00000 0.01149 0.01006 2.01548 A16 1.60148 0.00415 0.00000 0.04216 0.04230 1.64378 A17 1.68476 -0.00599 0.00000 -0.04861 -0.04882 1.63594 A18 1.81163 -0.00336 0.00000 -0.03272 -0.03298 1.77864 A19 2.09085 -0.00021 0.00000 0.00139 0.00189 2.09274 A20 2.10358 0.00026 0.00000 0.00293 0.00322 2.10680 A21 2.00543 0.00205 0.00000 0.01148 0.01006 2.01548 A22 2.16981 0.00057 0.00000 -0.00667 -0.00693 2.16287 A23 2.05212 -0.00045 0.00000 0.00066 0.00036 2.05248 A24 2.05145 -0.00065 0.00000 0.00026 -0.00004 2.05141 A25 1.60138 0.00358 0.00000 0.04276 0.04290 1.64428 A26 1.69763 -0.00598 0.00000 -0.05080 -0.05090 1.64673 A27 1.71517 -0.00035 0.00000 -0.00337 -0.00367 1.71150 A28 2.09933 -0.00008 0.00000 -0.00092 -0.00032 2.09901 A29 2.10158 0.00033 0.00000 0.00336 0.00313 2.10471 A30 2.03089 0.00064 0.00000 0.00097 0.00052 2.03142 D1 1.51271 -0.00753 0.00000 -0.07997 -0.07998 1.43272 D2 -1.47478 -0.00332 0.00000 -0.03524 -0.03529 -1.51007 D3 -3.01376 -0.00573 0.00000 -0.05764 -0.05753 -3.07130 D4 0.28193 -0.00152 0.00000 -0.01291 -0.01284 0.26909 D5 -0.22323 -0.00269 0.00000 -0.04621 -0.04623 -0.26946 D6 3.07247 0.00152 0.00000 -0.00148 -0.00154 3.07093 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10888 0.00016 0.00000 -0.00052 0.00009 -2.10880 D9 2.11323 0.00097 0.00000 0.01105 0.01123 2.12446 D10 -2.11323 -0.00097 0.00000 -0.01105 -0.01123 -2.12446 D11 2.06107 -0.00081 0.00000 -0.01157 -0.01114 2.04993 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10888 -0.00016 0.00000 0.00052 -0.00009 2.10879 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06108 0.00081 0.00000 0.01157 0.01115 -2.04993 D16 -1.51276 0.00723 0.00000 0.08029 0.08030 -1.43246 D17 2.90003 0.00854 0.00000 0.09188 0.09183 2.99187 D18 0.20727 0.00269 0.00000 0.04875 0.04869 0.25596 D19 1.47467 0.00301 0.00000 0.03551 0.03555 1.51022 D20 -0.39572 0.00431 0.00000 0.04710 0.04708 -0.34863 D21 -3.08848 -0.00153 0.00000 0.00396 0.00394 -3.08454 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09893 -0.00020 0.00000 0.00278 0.00209 2.10102 D24 -2.13036 -0.00091 0.00000 -0.00988 -0.00939 -2.13975 D25 2.13035 0.00091 0.00000 0.00988 0.00939 2.13974 D26 -2.05391 0.00071 0.00000 0.01266 0.01149 -2.04242 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09894 0.00020 0.00000 -0.00278 -0.00209 -2.10103 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.05389 -0.00071 0.00000 -0.01265 -0.01148 2.04241 D31 1.51278 -0.00723 0.00000 -0.08029 -0.08030 1.43247 D32 -1.47466 -0.00301 0.00000 -0.03551 -0.03555 -1.51021 D33 -0.20725 -0.00269 0.00000 -0.04875 -0.04869 -0.25594 D34 3.08850 0.00153 0.00000 -0.00397 -0.00394 3.08456 D35 -2.90004 -0.00854 0.00000 -0.09188 -0.09183 -2.99187 D36 0.39571 -0.00431 0.00000 -0.04709 -0.04708 0.34863 D37 -1.51272 0.00753 0.00000 0.07998 0.07999 -1.43273 D38 0.22324 0.00269 0.00000 0.04621 0.04623 0.26947 D39 3.01374 0.00573 0.00000 0.05765 0.05754 3.07128 D40 1.47477 0.00332 0.00000 0.03524 0.03530 1.51007 D41 -3.07246 -0.00152 0.00000 0.00147 0.00153 -3.07092 D42 -0.28196 0.00152 0.00000 0.01291 0.01285 -0.26911 Item Value Threshold Converged? Maximum Force 0.012024 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.166489 0.001800 NO RMS Displacement 0.057128 0.001200 NO Predicted change in Energy=-1.135836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222160 0.137401 -1.494516 2 6 0 -1.906973 -0.426977 -0.281355 3 6 0 -1.081776 0.161614 0.647458 4 6 0 1.002606 -0.599828 -0.454429 5 6 0 0.346091 -1.250046 -1.472410 6 6 0 -0.138906 -0.623636 -2.595806 7 1 0 -2.922633 -0.338665 -2.152432 8 1 0 -2.176507 -1.457368 -0.126901 9 1 0 0.040840 -2.267388 -1.299070 10 1 0 0.187942 0.368245 -2.846138 11 1 0 -0.586332 -1.192147 -3.387489 12 1 0 -2.032372 1.179354 -1.672390 13 1 0 -0.977748 -0.255496 1.630199 14 1 0 -0.831663 1.202754 0.558389 15 1 0 1.370397 0.398323 -0.605717 16 1 0 1.479072 -1.152988 0.331432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374637 0.000000 3 C 2.426750 1.374803 0.000000 4 C 3.467622 2.919842 2.477619 0.000000 5 C 2.919146 2.678125 2.919834 1.374802 0.000000 6 C 2.476280 2.919147 3.467619 2.426749 1.374638 7 H 1.072453 2.130797 3.387981 4.284731 3.460867 8 H 2.101367 1.076201 2.102182 3.308989 2.866510 9 H 3.307927 2.866502 3.308971 2.102181 1.076201 10 H 2.772861 3.405754 3.722914 2.705756 2.128616 11 H 2.833192 3.460874 4.284732 3.387979 2.130796 12 H 1.073930 2.128616 2.705757 3.722903 3.405740 13 H 3.386263 2.132347 1.072653 2.895866 3.516797 14 H 2.698681 2.125438 1.074460 2.763990 3.395214 15 H 3.710056 3.395215 2.763989 1.074460 2.125436 16 H 4.324154 3.516802 2.895858 1.072652 2.132348 6 7 8 9 10 6 C 0.000000 7 H 2.833183 0.000000 8 H 3.307932 2.431249 0.000000 9 H 2.101368 3.637358 2.635667 0.000000 10 H 1.073930 3.264449 4.039520 3.059676 0.000000 11 H 1.072453 2.777067 3.637366 2.431250 1.824112 12 H 2.772848 1.824113 3.059675 4.039506 2.639199 13 H 4.324153 4.254150 2.443138 3.696735 4.667491 14 H 3.710062 3.754555 3.058509 4.031538 3.650589 15 H 2.698676 4.622293 4.031548 3.058508 2.533494 16 H 3.386264 5.119346 3.696752 2.443140 3.752081 11 12 13 14 15 11 H 0.000000 12 H 3.264447 0.000000 13 H 5.119347 3.752083 0.000000 14 H 4.622303 2.533501 1.815658 0.000000 15 H 3.754549 3.650567 3.307656 2.617503 0.000000 16 H 4.254150 4.667479 2.920317 3.307646 1.815660 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 1.238141 1.212525 -0.196010 2 6 0 1.339065 0.000317 0.444297 3 6 0 1.238807 -1.214221 -0.192043 4 6 0 -1.238812 -1.214219 -0.192045 5 6 0 -1.339060 0.000316 0.444300 6 6 0 -1.238140 1.212526 -0.196005 7 1 0 1.388530 2.128075 0.341862 8 1 0 1.317842 0.002683 1.520286 9 1 0 -1.317825 0.002677 1.520289 10 1 0 -1.319609 1.268222 -1.265390 11 1 0 -1.388537 2.128073 0.341871 12 1 0 1.319591 1.268219 -1.265397 13 1 0 1.460159 -2.125452 0.328770 14 1 0 1.308751 -1.265258 -1.263008 15 1 0 -1.308752 -1.265248 -1.263011 16 1 0 -1.460158 -2.125454 0.328763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4539988 3.2945502 2.1908591 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 223.1472930020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.584131312 A.U. after 12 cycles Convg = 0.3961D-08 -V/T = 2.0023 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 0.013793412 -0.008673030 -0.001680086 2 6 -0.011925200 0.011097029 0.003254793 3 6 0.009572312 -0.004915385 -0.007523641 4 6 -0.012150495 0.003020689 0.003960056 5 6 0.013128930 0.001944450 -0.009990588 6 6 -0.011471997 0.000555823 0.011676655 7 1 0.002092910 -0.000630422 -0.001118891 8 1 -0.003496624 0.001719096 0.001926548 9 1 0.003783588 -0.000940488 -0.001922206 10 1 -0.000938753 -0.000088386 0.000380524 11 1 -0.002033606 0.000877072 0.001062524 12 1 0.000628440 -0.000661157 -0.000448020 13 1 0.004661831 -0.003142960 -0.002075859 14 1 0.000474759 -0.000565577 -0.000688378 15 1 -0.001004210 -0.000025499 0.000093907 16 1 -0.005115296 0.000428744 0.003092663 ------------------------------------------------------------------- Cartesian Forces: Max 0.013793412 RMS 0.005699229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010631284 RMS 0.002915523 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06712 0.00597 0.00870 0.01717 0.01974 Eigenvalues --- 0.02203 0.03582 0.04820 0.05015 0.05455 Eigenvalues --- 0.05672 0.05866 0.06226 0.06409 0.07251 Eigenvalues --- 0.07311 0.07775 0.07901 0.07963 0.08104 Eigenvalues --- 0.08576 0.09337 0.11038 0.13577 0.15679 Eigenvalues --- 0.15715 0.18154 0.22097 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36055 0.36059 0.36059 Eigenvalues --- 0.36061 0.36368 0.36439 0.39675 0.39906 Eigenvalues --- 0.41604 0.450961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.62877 -0.59993 -0.12611 -0.12611 0.11910 D3 A16 A10 R5 R10 1 -0.11909 0.11738 0.11738 0.11466 0.11466 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04706 -0.12611 0.00182 -0.06712 2 R2 -0.62144 0.62877 0.00000 0.00597 3 R3 0.00295 0.00014 -0.02332 0.00870 4 R4 0.00245 0.00008 0.00000 0.01717 5 R5 -0.04770 0.11466 0.00000 0.01974 6 R6 -0.00001 -0.00270 0.00069 0.02203 7 R7 0.61608 -0.59993 0.00000 0.03582 8 R8 -0.00307 0.00166 0.00536 0.04820 9 R9 -0.00255 -0.00063 0.00000 0.05015 10 R10 -0.04770 0.11466 -0.00295 0.05455 11 R11 -0.00255 -0.00063 0.00000 0.05672 12 R12 -0.00307 0.00166 0.00754 0.05866 13 R13 0.04707 -0.12611 0.00000 0.06226 14 R14 -0.00001 -0.00270 0.00002 0.06409 15 R15 0.00245 0.00008 0.00153 0.07251 16 R16 0.00295 0.00014 0.00000 0.07311 17 A1 0.11881 -0.11294 0.00000 0.07775 18 A2 -0.01446 0.01812 -0.00054 0.07901 19 A3 -0.01421 0.01559 0.00000 0.07963 20 A4 -0.00367 0.01151 -0.00218 0.08104 21 A5 0.00787 -0.00771 -0.00062 0.08576 22 A6 -0.01283 0.00321 0.00000 0.09337 23 A7 -0.00011 0.00780 0.00364 0.11038 24 A8 -0.00853 0.00105 0.00000 0.13577 25 A9 0.00850 -0.00966 0.00000 0.15679 26 A10 -0.11734 0.11738 -0.00004 0.15715 27 A11 0.02082 -0.02260 0.00000 0.18154 28 A12 0.01479 -0.01744 0.00040 0.22097 29 A13 0.00272 -0.01927 0.00000 0.36030 30 A14 -0.01035 0.00930 -0.00001 0.36030 31 A15 0.01448 -0.00331 0.00001 0.36032 32 A16 -0.11734 0.11738 -0.00069 0.36036 33 A17 -0.01035 0.00930 -0.00038 0.36055 34 A18 0.00271 -0.01927 -0.00003 0.36059 35 A19 0.01480 -0.01744 -0.00002 0.36059 36 A20 0.02082 -0.02260 -0.00044 0.36061 37 A21 0.01448 -0.00331 0.00000 0.36368 38 A22 -0.00011 0.00780 -0.00056 0.36439 39 A23 0.00850 -0.00966 0.00001 0.39675 40 A24 -0.00853 0.00104 0.00247 0.39906 41 A25 0.11881 -0.11294 0.00000 0.41604 42 A26 0.00786 -0.00771 -0.00881 0.45096 43 A27 -0.00368 0.01151 0.000001000.00000 44 A28 -0.01420 0.01559 0.000001000.00000 45 A29 -0.01446 0.01812 0.000001000.00000 46 A30 -0.01283 0.00321 0.000001000.00000 47 D1 0.06090 -0.06629 0.000001000.00000 48 D2 0.06083 -0.06025 0.000001000.00000 49 D3 0.12732 -0.11909 0.000001000.00000 50 D4 0.12725 -0.11306 0.000001000.00000 51 D5 -0.01723 0.00793 0.000001000.00000 52 D6 -0.01730 0.01397 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00241 0.00021 0.000001000.00000 55 D9 0.00973 -0.00337 0.000001000.00000 56 D10 -0.00973 0.00337 0.000001000.00000 57 D11 -0.01214 0.00358 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00240 -0.00021 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01213 -0.00358 0.000001000.00000 62 D16 0.06366 -0.05521 0.000001000.00000 63 D17 0.13041 -0.10183 0.000001000.00000 64 D18 -0.01524 0.02213 0.000001000.00000 65 D19 0.06194 -0.06012 0.000001000.00000 66 D20 0.12869 -0.10674 0.000001000.00000 67 D21 -0.01696 0.01722 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00024 -0.00256 0.000001000.00000 70 D24 0.01249 -0.00697 0.000001000.00000 71 D25 -0.01249 0.00697 0.000001000.00000 72 D26 -0.01272 0.00441 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00024 0.00256 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01273 -0.00441 0.000001000.00000 77 D31 -0.06366 0.05520 0.000001000.00000 78 D32 -0.06193 0.06012 0.000001000.00000 79 D33 0.01525 -0.02213 0.000001000.00000 80 D34 0.01698 -0.01722 0.000001000.00000 81 D35 -0.13043 0.10183 0.000001000.00000 82 D36 -0.12870 0.10675 0.000001000.00000 83 D37 -0.06090 0.06629 0.000001000.00000 84 D38 0.01721 -0.00793 0.000001000.00000 85 D39 -0.12731 0.11910 0.000001000.00000 86 D40 -0.06084 0.06025 0.000001000.00000 87 D41 0.01728 -0.01396 0.000001000.00000 88 D42 -0.12724 0.11306 0.000001000.00000 RFO step: Lambda0=4.906950668D-05 Lambda=-2.03504910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05416611 RMS(Int)= 0.00122846 Iteration 2 RMS(Cart)= 0.00180178 RMS(Int)= 0.00028154 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00028153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59769 -0.00561 0.00000 -0.00119 -0.00119 2.59650 R2 4.67949 -0.00815 0.00000 -0.19088 -0.19086 4.48863 R3 2.02664 -0.00040 0.00000 -0.00039 -0.00039 2.02626 R4 2.02943 -0.00046 0.00000 -0.00046 -0.00046 2.02897 R5 2.59800 -0.00259 0.00000 -0.00228 -0.00228 2.59572 R6 2.03373 -0.00049 0.00000 -0.00002 -0.00002 2.03371 R7 4.68202 -0.01063 0.00000 -0.18885 -0.18887 4.49315 R8 2.02702 -0.00023 0.00000 -0.00062 -0.00062 2.02640 R9 2.03043 -0.00038 0.00000 -0.00094 -0.00094 2.02949 R10 2.59800 -0.00259 0.00000 -0.00228 -0.00228 2.59572 R11 2.03043 -0.00038 0.00000 -0.00094 -0.00094 2.02949 R12 2.02702 -0.00023 0.00000 -0.00062 -0.00062 2.02640 R13 2.59769 -0.00561 0.00000 -0.00119 -0.00119 2.59650 R14 2.03373 -0.00049 0.00000 -0.00002 -0.00002 2.03371 R15 2.02943 -0.00046 0.00000 -0.00046 -0.00046 2.02897 R16 2.02664 -0.00040 0.00000 -0.00039 -0.00039 2.02626 A1 1.64428 0.00316 0.00000 0.04561 0.04572 1.69000 A2 2.10472 0.00007 0.00000 0.00100 0.00043 2.10515 A3 2.09901 -0.00008 0.00000 -0.00261 -0.00203 2.09698 A4 1.71149 0.00036 0.00000 0.00706 0.00675 1.71823 A5 1.64671 -0.00457 0.00000 -0.04552 -0.04552 1.60119 A6 2.03142 0.00030 0.00000 -0.00139 -0.00148 2.02994 A7 2.16287 -0.00044 0.00000 -0.01122 -0.01150 2.15138 A8 2.05141 -0.00010 0.00000 0.00172 0.00138 2.05279 A9 2.05248 -0.00004 0.00000 0.00165 0.00130 2.05377 A10 1.64379 0.00355 0.00000 0.04524 0.04538 1.68917 A11 2.10679 0.00001 0.00000 0.00027 0.00037 2.10716 A12 2.09274 -0.00015 0.00000 -0.00088 -0.00033 2.09241 A13 1.77865 -0.00183 0.00000 -0.01891 -0.01915 1.75950 A14 1.63594 -0.00448 0.00000 -0.04256 -0.04264 1.59330 A15 2.01548 0.00112 0.00000 0.00592 0.00519 2.02067 A16 1.64378 0.00355 0.00000 0.04524 0.04538 1.68916 A17 1.63594 -0.00448 0.00000 -0.04256 -0.04264 1.59330 A18 1.77864 -0.00183 0.00000 -0.01891 -0.01915 1.75949 A19 2.09274 -0.00015 0.00000 -0.00088 -0.00033 2.09241 A20 2.10680 0.00001 0.00000 0.00027 0.00037 2.10717 A21 2.01548 0.00112 0.00000 0.00592 0.00519 2.02068 A22 2.16287 -0.00044 0.00000 -0.01122 -0.01150 2.15137 A23 2.05248 -0.00004 0.00000 0.00165 0.00130 2.05377 A24 2.05141 -0.00010 0.00000 0.00172 0.00138 2.05279 A25 1.64428 0.00316 0.00000 0.04561 0.04572 1.69000 A26 1.64673 -0.00457 0.00000 -0.04552 -0.04553 1.60120 A27 1.71150 0.00036 0.00000 0.00706 0.00674 1.71824 A28 2.09901 -0.00008 0.00000 -0.00261 -0.00203 2.09698 A29 2.10471 0.00007 0.00000 0.00100 0.00043 2.10515 A30 2.03142 0.00030 0.00000 -0.00139 -0.00148 2.02994 D1 1.43272 -0.00642 0.00000 -0.08460 -0.08458 1.34815 D2 -1.51007 -0.00293 0.00000 -0.03786 -0.03790 -1.54797 D3 -3.07130 -0.00402 0.00000 -0.04781 -0.04770 -3.11899 D4 0.26909 -0.00053 0.00000 -0.00106 -0.00101 0.26808 D5 -0.26946 -0.00296 0.00000 -0.05835 -0.05835 -0.32781 D6 3.07093 0.00053 0.00000 -0.01160 -0.01167 3.05926 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10880 0.00027 0.00000 0.00257 0.00316 -2.10564 D9 2.12446 0.00081 0.00000 0.01193 0.01243 2.13689 D10 -2.12446 -0.00081 0.00000 -0.01193 -0.01243 -2.13689 D11 2.04993 -0.00054 0.00000 -0.00936 -0.00927 2.04066 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10879 -0.00027 0.00000 -0.00257 -0.00316 2.10563 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04993 0.00054 0.00000 0.00936 0.00927 -2.04066 D16 -1.43246 0.00621 0.00000 0.08480 0.08476 -1.34770 D17 2.99187 0.00611 0.00000 0.07822 0.07811 3.06997 D18 0.25596 0.00307 0.00000 0.06179 0.06176 0.31772 D19 1.51022 0.00272 0.00000 0.03803 0.03806 1.54829 D20 -0.34863 0.00261 0.00000 0.03146 0.03141 -0.31723 D21 -3.08454 -0.00043 0.00000 0.01503 0.01506 -3.06948 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10102 -0.00028 0.00000 -0.00076 -0.00132 2.09970 D24 -2.13975 -0.00066 0.00000 -0.00953 -0.00939 -2.14914 D25 2.13974 0.00066 0.00000 0.00953 0.00939 2.14913 D26 -2.04242 0.00038 0.00000 0.00877 0.00807 -2.03435 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10103 0.00028 0.00000 0.00077 0.00132 -2.09972 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.04241 -0.00038 0.00000 -0.00877 -0.00807 2.03434 D31 1.43247 -0.00621 0.00000 -0.08480 -0.08476 1.34771 D32 -1.51021 -0.00272 0.00000 -0.03803 -0.03806 -1.54828 D33 -0.25594 -0.00307 0.00000 -0.06180 -0.06177 -0.31771 D34 3.08456 0.00043 0.00000 -0.01503 -0.01507 3.06949 D35 -2.99187 -0.00611 0.00000 -0.07822 -0.07810 -3.06997 D36 0.34863 -0.00261 0.00000 -0.03145 -0.03140 0.31723 D37 -1.43273 0.00642 0.00000 0.08460 0.08458 -1.34815 D38 0.26947 0.00296 0.00000 0.05834 0.05834 0.32781 D39 3.07128 0.00402 0.00000 0.04781 0.04770 3.11898 D40 1.51007 0.00293 0.00000 0.03786 0.03790 1.54797 D41 -3.07092 -0.00053 0.00000 0.01160 0.01166 -3.05926 D42 -0.26911 0.00053 0.00000 0.00107 0.00102 -0.26809 Item Value Threshold Converged? Maximum Force 0.010631 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.160056 0.001800 NO RMS Displacement 0.054218 0.001200 NO Predicted change in Energy=-9.107692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179100 0.117565 -1.512905 2 6 0 -1.916462 -0.421055 -0.276456 3 6 0 -1.043057 0.143192 0.621067 4 6 0 0.957241 -0.587534 -0.436369 5 6 0 0.356763 -1.251490 -1.478169 6 6 0 -0.180814 -0.612433 -2.569277 7 1 0 -2.884964 -0.347673 -2.172470 8 1 0 -2.235101 -1.432884 -0.095184 9 1 0 0.101583 -2.286500 -1.330440 10 1 0 0.105520 0.396688 -2.798370 11 1 0 -0.621638 -1.174497 -3.368950 12 1 0 -1.947674 1.146746 -1.712968 13 1 0 -0.917303 -0.275198 1.600360 14 1 0 -0.753753 1.171679 0.511941 15 1 0 1.287200 0.426101 -0.566995 16 1 0 1.421439 -1.129555 0.364012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374007 0.000000 3 C 2.417661 1.373594 0.000000 4 C 3.390092 2.882959 2.377671 0.000000 5 C 2.882033 2.702089 2.882954 1.373593 0.000000 6 C 2.375283 2.882035 3.390092 2.417661 1.374008 7 H 1.072249 2.130317 3.381926 4.223046 3.436238 8 H 2.101657 1.076192 2.101904 3.319950 2.943350 9 H 3.318786 2.943344 3.319937 2.101904 1.076192 10 H 2.636250 3.334241 3.616080 2.696881 2.126627 11 H 2.745909 3.436242 4.223048 3.381924 2.130316 12 H 1.073684 2.126627 2.696882 3.616070 3.334230 13 H 3.382131 2.131204 1.072324 2.785630 3.471848 14 H 2.691240 2.123739 1.073961 2.630898 3.326489 15 H 3.606268 3.326490 2.630898 1.073961 2.123738 16 H 4.247588 3.471852 2.785624 1.072324 2.131205 6 7 8 9 10 6 C 0.000000 7 H 2.745903 0.000000 8 H 3.318790 2.432102 0.000000 9 H 2.101658 3.658897 2.777518 0.000000 10 H 1.073684 3.144649 4.016597 3.058485 0.000000 11 H 1.072249 2.690325 3.658903 2.432103 1.822894 12 H 2.636242 1.822894 3.058485 4.016586 2.440550 13 H 4.247589 4.255724 2.439610 3.697709 4.565788 14 H 3.606275 3.749207 3.057245 4.010608 3.506724 15 H 2.691236 4.536874 4.010615 3.057244 2.525126 16 H 3.382132 5.058675 3.697723 2.439613 3.749896 11 12 13 14 15 11 H 0.000000 12 H 3.144649 0.000000 13 H 5.058675 3.749897 0.000000 14 H 4.536883 2.525131 1.817927 0.000000 15 H 3.749203 3.506706 3.170029 2.426000 0.000000 16 H 4.255724 4.565777 2.779964 3.170020 1.817928 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 1.187639 1.208370 -0.192663 2 6 0 1.351047 0.000085 0.440772 3 6 0 1.188837 -1.209289 -0.189992 4 6 0 -1.188835 -1.209292 -0.189994 5 6 0 -1.351043 0.000079 0.440775 6 6 0 -1.187644 1.208367 -0.192658 7 1 0 1.345156 2.127817 0.336036 8 1 0 1.388765 0.001742 1.516301 9 1 0 -1.388753 0.001732 1.516304 10 1 0 -1.220284 1.264135 -1.264395 11 1 0 -1.345169 2.127811 0.336045 12 1 0 1.220266 1.264135 -1.264401 13 1 0 1.389987 -2.127658 0.325775 14 1 0 1.213002 -1.260985 -1.262435 15 1 0 -1.212998 -1.260981 -1.262438 16 1 0 -1.389977 -2.127665 0.325768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4825898 3.4402808 2.2582373 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 225.1273623120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.592901380 A.U. after 12 cycles Convg = 0.4457D-08 -V/T = 2.0020 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 0.012398328 -0.007667642 -0.004131880 2 6 -0.009541835 0.008763982 0.003269665 3 6 0.010403129 -0.005153434 -0.006080765 4 6 -0.011538748 0.002862202 0.005518485 5 6 0.010943554 0.001280557 -0.007559784 6 6 -0.012207681 0.001320754 0.008876023 7 1 0.000775710 -0.000109560 -0.000621017 8 1 -0.002902257 0.001600116 0.001588699 9 1 0.003222294 -0.000637257 -0.001649058 10 1 0.000449439 -0.000580423 -0.000477322 11 1 -0.000844174 0.000482183 0.000235292 12 1 -0.000844495 -0.000107859 0.000206643 13 1 0.002613343 -0.001770686 -0.001038651 14 1 -0.000806163 0.000026528 0.000412892 15 1 0.000658061 -0.000508481 -0.000360849 16 1 -0.002778504 0.000199019 0.001811627 ------------------------------------------------------------------- Cartesian Forces: Max 0.012398328 RMS 0.005029209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007903443 RMS 0.002053028 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06704 0.00597 0.01169 0.01641 0.01993 Eigenvalues --- 0.02227 0.03703 0.04804 0.05130 0.05355 Eigenvalues --- 0.05741 0.06198 0.06253 0.06369 0.07102 Eigenvalues --- 0.07147 0.07836 0.07973 0.08069 0.08121 Eigenvalues --- 0.08847 0.09047 0.11243 0.14196 0.15522 Eigenvalues --- 0.15554 0.18445 0.22046 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36058 0.36059 0.36059 Eigenvalues --- 0.36061 0.36368 0.36440 0.39565 0.39933 Eigenvalues --- 0.41546 0.451791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.62981 -0.60157 -0.12588 -0.12588 0.11873 D3 A16 A10 R5 R10 1 -0.11873 0.11558 0.11557 0.11422 0.11421 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04702 -0.12588 0.00094 -0.06704 2 R2 -0.62065 0.62981 0.00000 0.00597 3 R3 0.00298 0.00012 -0.01769 0.01169 4 R4 0.00248 0.00010 0.00000 0.01641 5 R5 -0.04737 0.11422 0.00000 0.01993 6 R6 0.00000 -0.00268 -0.00092 0.02227 7 R7 0.61697 -0.60157 0.00000 0.03703 8 R8 -0.00304 0.00163 0.00349 0.04804 9 R9 -0.00253 -0.00062 0.00000 0.05130 10 R10 -0.04736 0.11421 0.00051 0.05355 11 R11 -0.00253 -0.00062 0.00000 0.05741 12 R12 -0.00304 0.00163 -0.00462 0.06198 13 R13 0.04702 -0.12588 0.00000 0.06253 14 R14 0.00000 -0.00268 -0.00037 0.06369 15 R15 0.00248 0.00010 -0.00194 0.07102 16 R16 0.00298 0.00012 0.00000 0.07147 17 A1 0.11835 -0.11223 0.00000 0.07836 18 A2 -0.01687 0.01895 -0.00020 0.07973 19 A3 -0.01308 0.01530 0.00000 0.08069 20 A4 -0.00345 0.01144 -0.00089 0.08121 21 A5 0.00842 -0.00817 -0.00032 0.08847 22 A6 -0.01310 0.00381 0.00000 0.09047 23 A7 -0.00011 0.00918 0.00220 0.11243 24 A8 -0.00818 0.00012 0.00000 0.14196 25 A9 0.00818 -0.01029 0.00000 0.15522 26 A10 -0.11736 0.11557 -0.00002 0.15554 27 A11 0.02073 -0.02223 0.00000 0.18445 28 A12 0.01328 -0.01623 0.00025 0.22046 29 A13 0.00311 -0.01855 0.00000 0.36030 30 A14 -0.01008 0.00927 -0.00001 0.36030 31 A15 0.01407 -0.00279 0.00005 0.36032 32 A16 -0.11737 0.11558 -0.00046 0.36036 33 A17 -0.01009 0.00927 0.00011 0.36058 34 A18 0.00310 -0.01854 -0.00001 0.36059 35 A19 0.01328 -0.01623 0.00001 0.36059 36 A20 0.02074 -0.02223 -0.00017 0.36061 37 A21 0.01407 -0.00280 0.00000 0.36368 38 A22 -0.00011 0.00918 -0.00053 0.36440 39 A23 0.00818 -0.01029 0.00000 0.39565 40 A24 -0.00818 0.00012 0.00151 0.39933 41 A25 0.11835 -0.11223 0.00000 0.41546 42 A26 0.00841 -0.00816 -0.00316 0.45179 43 A27 -0.00346 0.01144 0.000001000.00000 44 A28 -0.01307 0.01529 0.000001000.00000 45 A29 -0.01686 0.01895 0.000001000.00000 46 A30 -0.01311 0.00381 0.000001000.00000 47 D1 0.06115 -0.06569 0.000001000.00000 48 D2 0.06062 -0.05947 0.000001000.00000 49 D3 0.12820 -0.11873 0.000001000.00000 50 D4 0.12767 -0.11251 0.000001000.00000 51 D5 -0.01694 0.00805 0.000001000.00000 52 D6 -0.01747 0.01427 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00067 -0.00228 0.000001000.00000 55 D9 0.01151 -0.00592 0.000001000.00000 56 D10 -0.01151 0.00592 0.000001000.00000 57 D11 -0.01218 0.00364 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00066 0.00228 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01217 -0.00364 0.000001000.00000 62 D16 0.06298 -0.05427 0.000001000.00000 63 D17 0.13007 -0.10117 0.000001000.00000 64 D18 -0.01555 0.02174 0.000001000.00000 65 D19 0.06136 -0.05913 0.000001000.00000 66 D20 0.12845 -0.10603 0.000001000.00000 67 D21 -0.01717 0.01688 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00070 -0.00397 0.000001000.00000 70 D24 0.01323 -0.00699 0.000001000.00000 71 D25 -0.01323 0.00699 0.000001000.00000 72 D26 -0.01253 0.00302 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00069 0.00397 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01253 -0.00302 0.000001000.00000 77 D31 -0.06298 0.05427 0.000001000.00000 78 D32 -0.06135 0.05913 0.000001000.00000 79 D33 0.01556 -0.02174 0.000001000.00000 80 D34 0.01718 -0.01688 0.000001000.00000 81 D35 -0.13009 0.10118 0.000001000.00000 82 D36 -0.12846 0.10604 0.000001000.00000 83 D37 -0.06115 0.06570 0.000001000.00000 84 D38 0.01693 -0.00804 0.000001000.00000 85 D39 -0.12819 0.11873 0.000001000.00000 86 D40 -0.06063 0.05947 0.000001000.00000 87 D41 0.01745 -0.01427 0.000001000.00000 88 D42 -0.12767 0.11251 0.000001000.00000 RFO step: Lambda0=1.321565363D-05 Lambda=-1.32033532D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.05059562 RMS(Int)= 0.00135630 Iteration 2 RMS(Cart)= 0.00201728 RMS(Int)= 0.00027060 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00027058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59650 -0.00213 0.00000 0.00354 0.00354 2.60004 R2 4.48863 -0.00647 0.00000 -0.19129 -0.19127 4.29737 R3 2.02626 -0.00008 0.00000 0.00036 0.00036 2.02662 R4 2.02897 -0.00032 0.00000 -0.00056 -0.00056 2.02841 R5 2.59572 -0.00038 0.00000 0.00310 0.00309 2.59881 R6 2.03371 -0.00038 0.00000 -0.00013 -0.00013 2.03357 R7 4.49315 -0.00790 0.00000 -0.19399 -0.19401 4.29914 R8 2.02640 0.00005 0.00000 0.00022 0.00022 2.02662 R9 2.02949 -0.00023 0.00000 -0.00083 -0.00083 2.02866 R10 2.59572 -0.00038 0.00000 0.00310 0.00309 2.59881 R11 2.02949 -0.00023 0.00000 -0.00083 -0.00083 2.02866 R12 2.02640 0.00005 0.00000 0.00022 0.00022 2.02662 R13 2.59650 -0.00213 0.00000 0.00354 0.00354 2.60004 R14 2.03371 -0.00038 0.00000 -0.00013 -0.00013 2.03357 R15 2.02897 -0.00032 0.00000 -0.00056 -0.00056 2.02841 R16 2.02626 -0.00008 0.00000 0.00036 0.00036 2.02662 A1 1.69000 0.00243 0.00000 0.04878 0.04865 1.73866 A2 2.10515 -0.00001 0.00000 -0.00003 -0.00106 2.10409 A3 2.09698 -0.00021 0.00000 -0.00585 -0.00550 2.09148 A4 1.71823 0.00068 0.00000 0.01599 0.01569 1.73393 A5 1.60119 -0.00265 0.00000 -0.03373 -0.03356 1.56763 A6 2.02994 0.00001 0.00000 -0.00552 -0.00550 2.02444 A7 2.15138 -0.00037 0.00000 -0.01186 -0.01221 2.13917 A8 2.05279 -0.00012 0.00000 0.00060 0.00024 2.05302 A9 2.05377 -0.00005 0.00000 0.00105 0.00068 2.05445 A10 1.68917 0.00263 0.00000 0.04934 0.04922 1.73839 A11 2.10716 -0.00004 0.00000 -0.00094 -0.00114 2.10602 A12 2.09241 -0.00018 0.00000 -0.00379 -0.00340 2.08901 A13 1.75950 -0.00075 0.00000 -0.00761 -0.00778 1.75171 A14 1.59330 -0.00257 0.00000 -0.03074 -0.03065 1.56265 A15 2.02067 0.00042 0.00000 -0.00047 -0.00075 2.01992 A16 1.68916 0.00263 0.00000 0.04934 0.04923 1.73839 A17 1.59330 -0.00257 0.00000 -0.03074 -0.03065 1.56265 A18 1.75949 -0.00075 0.00000 -0.00761 -0.00778 1.75171 A19 2.09241 -0.00018 0.00000 -0.00379 -0.00340 2.08901 A20 2.10717 -0.00004 0.00000 -0.00094 -0.00114 2.10602 A21 2.02068 0.00042 0.00000 -0.00047 -0.00075 2.01993 A22 2.15137 -0.00037 0.00000 -0.01185 -0.01221 2.13917 A23 2.05377 -0.00005 0.00000 0.00105 0.00068 2.05445 A24 2.05279 -0.00012 0.00000 0.00060 0.00024 2.05302 A25 1.69000 0.00243 0.00000 0.04878 0.04865 1.73865 A26 1.60120 -0.00265 0.00000 -0.03373 -0.03357 1.56763 A27 1.71824 0.00068 0.00000 0.01599 0.01569 1.73393 A28 2.09698 -0.00021 0.00000 -0.00585 -0.00550 2.09148 A29 2.10515 -0.00001 0.00000 -0.00003 -0.00106 2.10409 A30 2.02994 0.00001 0.00000 -0.00552 -0.00550 2.02444 D1 1.34815 -0.00483 0.00000 -0.09142 -0.09146 1.25668 D2 -1.54797 -0.00222 0.00000 -0.04287 -0.04295 -1.59092 D3 -3.11899 -0.00246 0.00000 -0.04112 -0.04111 3.12309 D4 0.26808 0.00014 0.00000 0.00743 0.00741 0.27549 D5 -0.32781 -0.00314 0.00000 -0.07998 -0.07992 -0.40772 D6 3.05926 -0.00054 0.00000 -0.03143 -0.03140 3.02786 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10564 0.00037 0.00000 0.00604 0.00658 -2.09906 D9 2.13689 0.00076 0.00000 0.01604 0.01681 2.15369 D10 -2.13689 -0.00076 0.00000 -0.01604 -0.01681 -2.15370 D11 2.04066 -0.00040 0.00000 -0.01000 -0.01023 2.03043 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10563 -0.00037 0.00000 -0.00604 -0.00658 2.09906 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04066 0.00040 0.00000 0.01000 0.01023 -2.03043 D16 -1.34770 0.00472 0.00000 0.09113 0.09116 -1.25654 D17 3.06997 0.00390 0.00000 0.06813 0.06808 3.13805 D18 0.31772 0.00324 0.00000 0.08364 0.08360 0.40132 D19 1.54829 0.00211 0.00000 0.04249 0.04255 1.59083 D20 -0.31723 0.00129 0.00000 0.01949 0.01947 -0.29776 D21 -3.06948 0.00063 0.00000 0.03500 0.03498 -3.03450 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09970 -0.00032 0.00000 -0.00376 -0.00415 2.09555 D24 -2.14914 -0.00056 0.00000 -0.01207 -0.01221 -2.16134 D25 2.14913 0.00056 0.00000 0.01207 0.01221 2.16133 D26 -2.03435 0.00024 0.00000 0.00831 0.00805 -2.02630 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09972 0.00032 0.00000 0.00376 0.00416 -2.09556 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.03434 -0.00024 0.00000 -0.00830 -0.00805 2.02629 D31 1.34771 -0.00472 0.00000 -0.09113 -0.09116 1.25655 D32 -1.54828 -0.00211 0.00000 -0.04249 -0.04255 -1.59082 D33 -0.31771 -0.00324 0.00000 -0.08365 -0.08360 -0.40131 D34 3.06949 -0.00063 0.00000 -0.03501 -0.03499 3.03450 D35 -3.06997 -0.00390 0.00000 -0.06813 -0.06808 -3.13805 D36 0.31723 -0.00129 0.00000 -0.01949 -0.01947 0.29776 D37 -1.34815 0.00483 0.00000 0.09142 0.09147 -1.25668 D38 0.32781 0.00314 0.00000 0.07998 0.07992 0.40773 D39 3.11898 0.00246 0.00000 0.04113 0.04111 -3.12309 D40 1.54797 0.00222 0.00000 0.04287 0.04295 1.59092 D41 -3.05926 0.00054 0.00000 0.03142 0.03140 -3.02786 D42 -0.26809 -0.00014 0.00000 -0.00742 -0.00740 -0.27549 Item Value Threshold Converged? Maximum Force 0.007903 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.140561 0.001800 NO RMS Displacement 0.050592 0.001200 NO Predicted change in Energy=-6.618576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137302 0.096087 -1.532789 2 6 0 -1.927903 -0.409505 -0.270420 3 6 0 -1.002477 0.123206 0.596220 4 6 0 0.911450 -0.575970 -0.415557 5 6 0 0.372008 -1.249689 -1.486239 6 6 0 -0.224166 -0.602806 -2.544147 7 1 0 -2.855889 -0.355248 -2.188579 8 1 0 -2.299430 -1.397407 -0.060529 9 1 0 0.172593 -2.300465 -1.367330 10 1 0 0.031138 0.417481 -2.758626 11 1 0 -0.649691 -1.161202 -3.354858 12 1 0 -1.876278 1.114284 -1.750289 13 1 0 -0.866544 -0.293318 1.575079 14 1 0 -0.684447 1.141297 0.474611 15 1 0 1.214758 0.447500 -0.529390 16 1 0 1.372059 -1.111095 0.391669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375881 0.000000 3 C 2.412726 1.375230 0.000000 4 C 3.315835 2.847930 2.275007 0.000000 5 C 2.847791 2.733810 2.847926 1.375230 0.000000 6 C 2.274068 2.847793 3.315836 2.412725 1.375881 7 H 1.072441 2.131534 3.379224 4.169553 3.422371 8 H 2.103416 1.076121 2.103727 3.333250 3.031674 9 H 3.332634 3.031670 3.333241 2.103727 1.076121 10 H 2.511593 3.273060 3.522776 2.692929 2.124762 11 H 2.667152 3.422373 4.169554 3.379224 2.131533 12 H 1.073390 2.124762 2.692930 3.522769 3.273054 13 H 3.380134 2.132099 1.072443 2.683987 3.438070 14 H 2.689407 2.122791 1.073519 2.507646 3.267697 15 H 3.516619 3.267697 2.507648 1.073519 2.122790 16 H 4.180484 3.438072 2.683983 1.072443 2.132100 6 7 8 9 10 6 C 0.000000 7 H 2.667148 0.000000 8 H 3.332637 2.433996 0.000000 9 H 2.103417 3.691886 2.938390 0.000000 10 H 1.073390 3.042530 4.000636 3.056623 0.000000 11 H 1.072441 2.622419 3.691888 2.433997 1.819686 12 H 2.511590 1.819687 3.056623 4.000630 2.267270 13 H 4.180485 4.257516 2.438727 3.710284 4.482417 14 H 3.516625 3.747984 3.056070 3.996622 3.389659 15 H 2.689403 4.468498 3.996627 3.056070 2.524154 16 H 3.380134 5.010442 3.710295 2.438728 3.749530 11 12 13 14 15 11 H 0.000000 12 H 3.042531 0.000000 13 H 5.010442 3.749530 0.000000 14 H 4.468505 2.524157 1.817226 0.000000 15 H 3.747981 3.389646 3.051133 2.257509 0.000000 16 H 4.257517 4.482409 2.660933 3.051126 1.817227 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 1.137031 1.206202 -0.187518 2 6 0 1.366906 -0.000115 0.432970 3 6 0 1.137505 -1.206523 -0.186073 4 6 0 -1.137502 -1.206526 -0.186076 5 6 0 -1.366904 -0.000121 0.432972 6 6 0 -1.137037 1.206199 -0.187514 7 1 0 1.311204 2.128282 0.331677 8 1 0 1.469199 0.001188 1.504217 9 1 0 -1.469191 0.001178 1.504220 10 1 0 -1.133642 1.263266 -1.259380 11 1 0 -1.311215 2.128276 0.331684 12 1 0 1.133628 1.263267 -1.259384 13 1 0 1.330471 -2.129187 0.325384 14 1 0 1.128757 -1.260886 -1.258179 15 1 0 -1.128752 -1.260883 -1.258182 16 1 0 -1.330462 -2.129193 0.325378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5084684 3.5837694 2.3181322 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 226.9301263372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.599075528 A.U. after 12 cycles Convg = 0.5327D-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 0.009455703 -0.005917665 -0.003583169 2 6 -0.006251381 0.006394819 0.002351896 3 6 0.008281872 -0.004566840 -0.004820636 4 6 -0.009410554 0.001896388 0.004532343 5 6 0.007664294 0.001311314 -0.005004676 6 6 -0.009669886 0.001068859 0.006527525 7 1 -0.000054447 0.000167060 -0.000163633 8 1 -0.002008246 0.001251195 0.001151205 9 1 0.002342993 -0.000338356 -0.001149107 10 1 0.001836162 -0.000938667 -0.001330055 11 1 -0.000013707 0.000152144 -0.000185177 12 1 -0.002243833 0.000551754 0.000826725 13 1 0.000830899 -0.000698721 -0.000255193 14 1 -0.002083125 0.000653161 0.001359234 15 1 0.002220650 -0.000919097 -0.000915701 16 1 -0.000897395 -0.000067347 0.000658418 ------------------------------------------------------------------- Cartesian Forces: Max 0.009669886 RMS 0.003853144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003766123 RMS 0.001189656 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06701 0.00598 0.01475 0.01552 0.02015 Eigenvalues --- 0.02257 0.03841 0.04769 0.05169 0.05173 Eigenvalues --- 0.05959 0.06285 0.06307 0.06510 0.06887 Eigenvalues --- 0.07101 0.07899 0.08070 0.08188 0.08200 Eigenvalues --- 0.08832 0.09207 0.11534 0.14908 0.15332 Eigenvalues --- 0.15352 0.18780 0.21972 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36058 0.36059 0.36059 Eigenvalues --- 0.36061 0.36368 0.36440 0.39471 0.39932 Eigenvalues --- 0.41517 0.451831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.63199 -0.60265 -0.12549 -0.12549 0.11775 D3 R5 R10 A16 A10 1 -0.11775 0.11385 0.11385 0.11356 0.11355 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04687 -0.12549 0.00033 -0.06701 2 R2 -0.62006 0.63199 0.00000 0.00598 3 R3 0.00300 0.00012 -0.01072 0.01475 4 R4 0.00249 0.00011 0.00000 0.01552 5 R5 -0.04701 0.11385 0.00000 0.02015 6 R6 0.00000 -0.00266 -0.00090 0.02257 7 R7 0.61815 -0.60265 0.00000 0.03841 8 R8 -0.00302 0.00162 0.00215 0.04769 9 R9 -0.00251 -0.00061 0.00000 0.05169 10 R10 -0.04701 0.11385 0.00043 0.05173 11 R11 -0.00251 -0.00061 0.00000 0.05959 12 R12 -0.00302 0.00162 0.00000 0.06285 13 R13 0.04687 -0.12549 0.00029 0.06307 14 R14 0.00000 -0.00266 -0.00003 0.06510 15 R15 0.00249 0.00011 0.00000 0.06887 16 R16 0.00300 0.00012 -0.00061 0.07101 17 A1 0.11798 -0.11172 0.00000 0.07899 18 A2 -0.02065 0.02087 0.00006 0.08070 19 A3 -0.01350 0.01616 0.00000 0.08188 20 A4 -0.00316 0.01158 0.00080 0.08200 21 A5 0.00908 -0.00860 0.00000 0.08832 22 A6 -0.01399 0.00520 -0.00014 0.09207 23 A7 -0.00008 0.01051 0.00038 0.11534 24 A8 -0.00768 -0.00087 0.00000 0.14908 25 A9 0.00769 -0.01079 0.00000 0.15332 26 A10 -0.11747 0.11355 -0.00007 0.15352 27 A11 0.02232 -0.02311 0.00000 0.18780 28 A12 0.01343 -0.01637 0.00013 0.21972 29 A13 0.00319 -0.01724 0.00000 0.36030 30 A14 -0.00991 0.00927 0.00000 0.36030 31 A15 0.01437 -0.00313 0.00002 0.36032 32 A16 -0.11747 0.11356 -0.00027 0.36036 33 A17 -0.00992 0.00927 0.00024 0.36058 34 A18 0.00318 -0.01724 0.00000 0.36059 35 A19 0.01344 -0.01638 0.00007 0.36059 36 A20 0.02233 -0.02311 0.00004 0.36061 37 A21 0.01437 -0.00313 0.00000 0.36368 38 A22 -0.00008 0.01052 -0.00035 0.36440 39 A23 0.00769 -0.01080 0.00000 0.39471 40 A24 -0.00768 -0.00087 0.00077 0.39932 41 A25 0.11798 -0.11172 0.00000 0.41517 42 A26 0.00907 -0.00859 -0.00130 0.45183 43 A27 -0.00318 0.01158 0.000001000.00000 44 A28 -0.01349 0.01615 0.000001000.00000 45 A29 -0.02064 0.02087 0.000001000.00000 46 A30 -0.01399 0.00520 0.000001000.00000 47 D1 0.06087 -0.06455 0.000001000.00000 48 D2 0.05993 -0.05815 0.000001000.00000 49 D3 0.12855 -0.11775 0.000001000.00000 50 D4 0.12761 -0.11135 0.000001000.00000 51 D5 -0.01660 0.00805 0.000001000.00000 52 D6 -0.01754 0.01446 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00074 -0.00415 0.000001000.00000 55 D9 0.01356 -0.00878 0.000001000.00000 56 D10 -0.01356 0.00878 0.000001000.00000 57 D11 -0.01282 0.00463 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00075 0.00415 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01281 -0.00463 0.000001000.00000 62 D16 0.06181 -0.05283 0.000001000.00000 63 D17 0.12945 -0.10035 0.000001000.00000 64 D18 -0.01582 0.02110 0.000001000.00000 65 D19 0.06031 -0.05766 0.000001000.00000 66 D20 0.12795 -0.10518 0.000001000.00000 67 D21 -0.01732 0.01627 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00139 -0.00485 0.000001000.00000 70 D24 0.01432 -0.00758 0.000001000.00000 71 D25 -0.01432 0.00758 0.000001000.00000 72 D26 -0.01293 0.00273 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00138 0.00485 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01293 -0.00273 0.000001000.00000 77 D31 -0.06181 0.05283 0.000001000.00000 78 D32 -0.06030 0.05766 0.000001000.00000 79 D33 0.01583 -0.02111 0.000001000.00000 80 D34 0.01734 -0.01627 0.000001000.00000 81 D35 -0.12946 0.10036 0.000001000.00000 82 D36 -0.12796 0.10519 0.000001000.00000 83 D37 -0.06087 0.06456 0.000001000.00000 84 D38 0.01659 -0.00804 0.000001000.00000 85 D39 -0.12854 0.11775 0.000001000.00000 86 D40 -0.05994 0.05815 0.000001000.00000 87 D41 0.01752 -0.01445 0.000001000.00000 88 D42 -0.12761 0.11135 0.000001000.00000 RFO step: Lambda0=1.615216660D-06 Lambda=-5.74864771D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.04403288 RMS(Int)= 0.00168930 Iteration 2 RMS(Cart)= 0.00247218 RMS(Int)= 0.00046675 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00046673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60004 -0.00087 0.00000 0.00531 0.00532 2.60536 R2 4.29737 -0.00328 0.00000 -0.18937 -0.18934 4.10802 R3 2.02662 0.00007 0.00000 0.00099 0.00099 2.02761 R4 2.02841 -0.00019 0.00000 -0.00052 -0.00052 2.02789 R5 2.59881 -0.00003 0.00000 0.00541 0.00540 2.60421 R6 2.03357 -0.00023 0.00000 0.00016 0.00016 2.03373 R7 4.29914 -0.00377 0.00000 -0.19452 -0.19455 4.10459 R8 2.02662 0.00014 0.00000 0.00086 0.00086 2.02748 R9 2.02866 -0.00015 0.00000 -0.00088 -0.00088 2.02778 R10 2.59881 -0.00003 0.00000 0.00541 0.00540 2.60421 R11 2.02866 -0.00015 0.00000 -0.00088 -0.00088 2.02778 R12 2.02662 0.00014 0.00000 0.00086 0.00086 2.02748 R13 2.60004 -0.00087 0.00000 0.00531 0.00532 2.60536 R14 2.03357 -0.00023 0.00000 0.00016 0.00016 2.03373 R15 2.02841 -0.00019 0.00000 -0.00052 -0.00052 2.02789 R16 2.02662 0.00007 0.00000 0.00099 0.00099 2.02761 A1 1.73866 0.00135 0.00000 0.05401 0.05361 1.79227 A2 2.10409 -0.00014 0.00000 -0.00521 -0.00715 2.09694 A3 2.09148 -0.00036 0.00000 -0.01131 -0.01203 2.07946 A4 1.73393 0.00058 0.00000 0.02531 0.02520 1.75913 A5 1.56763 -0.00026 0.00000 -0.00590 -0.00547 1.56216 A6 2.02444 -0.00016 0.00000 -0.01222 -0.01281 2.01163 A7 2.13917 -0.00025 0.00000 -0.01441 -0.01504 2.12413 A8 2.05302 -0.00005 0.00000 0.00018 -0.00025 2.05277 A9 2.05445 -0.00010 0.00000 0.00001 -0.00042 2.05403 A10 1.73839 0.00139 0.00000 0.05503 0.05465 1.79304 A11 2.10602 -0.00017 0.00000 -0.00673 -0.00768 2.09834 A12 2.08901 -0.00032 0.00000 -0.00892 -0.00960 2.07941 A13 1.75171 -0.00004 0.00000 0.00446 0.00454 1.75625 A14 1.56265 -0.00018 0.00000 -0.00153 -0.00123 1.56142 A15 2.01992 0.00001 0.00000 -0.00802 -0.00843 2.01150 A16 1.73839 0.00139 0.00000 0.05503 0.05465 1.79304 A17 1.56265 -0.00018 0.00000 -0.00153 -0.00123 1.56142 A18 1.75171 -0.00004 0.00000 0.00446 0.00454 1.75625 A19 2.08901 -0.00032 0.00000 -0.00892 -0.00960 2.07941 A20 2.10602 -0.00017 0.00000 -0.00673 -0.00768 2.09834 A21 2.01993 0.00001 0.00000 -0.00802 -0.00843 2.01150 A22 2.13917 -0.00025 0.00000 -0.01441 -0.01504 2.12413 A23 2.05445 -0.00010 0.00000 0.00001 -0.00042 2.05403 A24 2.05302 -0.00005 0.00000 0.00018 -0.00025 2.05277 A25 1.73865 0.00135 0.00000 0.05401 0.05361 1.79227 A26 1.56763 -0.00026 0.00000 -0.00590 -0.00547 1.56216 A27 1.73393 0.00058 0.00000 0.02531 0.02520 1.75913 A28 2.09148 -0.00036 0.00000 -0.01131 -0.01203 2.07946 A29 2.10409 -0.00014 0.00000 -0.00521 -0.00715 2.09694 A30 2.02444 -0.00016 0.00000 -0.01222 -0.01281 2.01163 D1 1.25668 -0.00262 0.00000 -0.10235 -0.10248 1.15420 D2 -1.59092 -0.00105 0.00000 -0.04670 -0.04681 -1.63773 D3 3.12309 -0.00106 0.00000 -0.03733 -0.03765 3.08544 D4 0.27549 0.00051 0.00000 0.01831 0.01802 0.29351 D5 -0.40772 -0.00303 0.00000 -0.12485 -0.12454 -0.53227 D6 3.02786 -0.00146 0.00000 -0.06921 -0.06887 2.95899 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09906 0.00029 0.00000 0.00753 0.00781 -2.09125 D9 2.15369 0.00045 0.00000 0.01905 0.01991 2.17360 D10 -2.15370 -0.00045 0.00000 -0.01905 -0.01991 -2.17361 D11 2.03043 -0.00016 0.00000 -0.01152 -0.01210 2.01833 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09906 -0.00029 0.00000 -0.00753 -0.00781 2.09125 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03043 0.00016 0.00000 0.01152 0.01210 -2.01833 D16 -1.25654 0.00260 0.00000 0.10181 0.10195 -1.15459 D17 3.13805 0.00177 0.00000 0.06146 0.06169 -3.08344 D18 0.40132 0.00313 0.00000 0.13037 0.13013 0.53144 D19 1.59083 0.00103 0.00000 0.04614 0.04626 1.63709 D20 -0.29776 0.00020 0.00000 0.00580 0.00601 -0.29175 D21 -3.03450 0.00156 0.00000 0.07470 0.07444 -2.96006 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09555 -0.00024 0.00000 -0.00450 -0.00445 2.09110 D24 -2.16134 -0.00027 0.00000 -0.01263 -0.01293 -2.17427 D25 2.16133 0.00027 0.00000 0.01263 0.01293 2.17427 D26 -2.02630 0.00003 0.00000 0.00813 0.00848 -2.01782 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09556 0.00024 0.00000 0.00451 0.00445 -2.09110 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02629 -0.00003 0.00000 -0.00812 -0.00848 2.01781 D31 1.25655 -0.00260 0.00000 -0.10181 -0.10195 1.15460 D32 -1.59082 -0.00103 0.00000 -0.04615 -0.04626 -1.63709 D33 -0.40131 -0.00313 0.00000 -0.13037 -0.13013 -0.53144 D34 3.03450 -0.00156 0.00000 -0.07470 -0.07445 2.96006 D35 -3.13805 -0.00177 0.00000 -0.06146 -0.06169 3.08344 D36 0.29776 -0.00020 0.00000 -0.00580 -0.00601 0.29176 D37 -1.25668 0.00262 0.00000 0.10235 0.10248 -1.15420 D38 0.40773 0.00303 0.00000 0.12485 0.12454 0.53227 D39 -3.12309 0.00106 0.00000 0.03734 0.03765 -3.08544 D40 1.59092 0.00105 0.00000 0.04670 0.04681 1.63773 D41 -3.02786 0.00146 0.00000 0.06921 0.06887 -2.95899 D42 -0.27549 -0.00051 0.00000 -0.01831 -0.01802 -0.29351 Item Value Threshold Converged? Maximum Force 0.003766 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.159433 0.001800 NO RMS Displacement 0.044026 0.001200 NO Predicted change in Energy=-3.525628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.096500 0.072675 -1.552074 2 6 0 -1.943459 -0.389524 -0.262208 3 6 0 -0.962232 0.101680 0.571480 4 6 0 0.865082 -0.565857 -0.394508 5 6 0 0.394949 -1.243772 -1.498379 6 6 0 -0.267656 -0.595424 -2.518871 7 1 0 -2.835266 -0.363291 -2.196600 8 1 0 -2.370514 -1.347634 -0.021653 9 1 0 0.256961 -2.307481 -1.410633 10 1 0 -0.020580 0.425940 -2.736453 11 1 0 -0.668423 -1.154868 -3.342074 12 1 0 -1.833825 1.088342 -1.777900 13 1 0 -0.829988 -0.312174 1.552470 14 1 0 -0.639628 1.118600 0.456379 15 1 0 1.170757 0.457248 -0.500664 16 1 0 1.330200 -1.101309 0.410514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378697 0.000000 3 C 2.407673 1.378087 0.000000 4 C 3.243248 2.817180 2.172053 0.000000 5 C 2.818375 2.779571 2.817179 1.378087 0.000000 6 C 2.173873 2.818375 3.243249 2.407673 1.378697 7 H 1.072965 2.130229 3.374421 4.120818 3.420095 8 H 2.105838 1.076205 2.106081 3.349520 3.136766 9 H 3.350214 3.136764 3.349516 2.106081 1.076205 10 H 2.415987 3.237952 3.454602 2.693096 2.119771 11 H 2.598147 3.420094 4.120818 3.374421 2.130229 12 H 1.073114 2.119771 2.693096 3.454598 3.237950 13 H 3.374961 2.130460 1.072895 2.593905 3.417020 14 H 2.692642 2.119147 1.073056 2.413619 3.236083 15 H 3.453741 3.236082 2.413620 1.073056 2.119146 16 H 4.119741 3.417022 2.593903 1.072895 2.130460 6 7 8 9 10 6 C 0.000000 7 H 2.598146 0.000000 8 H 3.350214 2.432143 0.000000 9 H 2.105838 3.736239 3.123171 0.000000 10 H 1.073114 2.972672 4.004734 3.050643 0.000000 11 H 1.072965 2.575639 3.736238 2.432143 1.812576 12 H 2.415987 1.812576 3.050643 4.004733 2.155332 13 H 4.119741 4.251973 2.433775 3.733991 4.426603 14 H 3.453746 3.749016 3.050704 4.003453 3.325234 15 H 2.692641 4.426929 4.003455 3.050704 2.533578 16 H 3.374961 4.969187 3.733996 2.433776 3.749733 11 12 13 14 15 11 H 0.000000 12 H 2.972675 0.000000 13 H 4.969185 3.749733 0.000000 14 H 4.426933 2.533580 1.812392 0.000000 15 H 3.749015 3.325226 2.968223 2.151932 0.000000 16 H 4.251973 4.426600 2.567725 2.968219 1.812393 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 1.086935 1.203982 -0.179730 2 6 0 1.389785 -0.000335 0.419190 3 6 0 1.086028 -1.203691 -0.179802 4 6 0 -1.086025 -1.203693 -0.179805 5 6 0 -1.389785 -0.000340 0.419191 6 6 0 -1.086938 1.203980 -0.179727 7 1 0 1.287817 2.125647 0.331576 8 1 0 1.561587 0.000129 1.481594 9 1 0 -1.561584 0.000122 1.481595 10 1 0 -1.077669 1.267212 -1.250937 11 1 0 -1.287822 2.125643 0.331581 12 1 0 1.077663 1.267212 -1.250939 13 1 0 1.283865 -2.126324 0.330798 14 1 0 1.075968 -1.266367 -1.250979 15 1 0 -1.075964 -1.266366 -1.250982 16 1 0 -1.283860 -2.126328 0.330793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451713 3.7102937 2.3668379 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 228.5405961336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.602317885 A.U. after 12 cycles Convg = 0.8460D-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 0.003182350 -0.001884130 -0.002017066 2 6 -0.001629064 0.001003973 0.000343096 3 6 0.003826645 -0.001713397 -0.001211363 4 6 -0.003382666 0.000920130 0.002599654 5 6 0.001452833 -0.000121792 -0.001285943 6 6 -0.003805993 0.000668741 0.001677161 7 1 -0.000351156 0.000044601 -0.000135878 8 1 -0.000628178 0.000472014 0.000409514 9 1 0.000811621 -0.000053934 -0.000351626 10 1 0.001986502 -0.000561884 -0.001508555 11 1 0.000067248 -0.000108254 -0.000357070 12 1 -0.002244837 0.000983853 0.000728253 13 1 -0.000285473 0.000060527 0.000436538 14 1 -0.001942971 0.001059147 0.001485303 15 1 0.002466537 -0.000551715 -0.000845654 16 1 0.000476602 -0.000217881 0.000033636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826645 RMS 0.001519559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001745750 RMS 0.000689333 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06703 0.00596 0.01449 0.01583 0.02047 Eigenvalues --- 0.02299 0.04025 0.04656 0.04932 0.05193 Eigenvalues --- 0.06232 0.06326 0.06382 0.06433 0.06593 Eigenvalues --- 0.07193 0.07863 0.08186 0.08320 0.08359 Eigenvalues --- 0.08779 0.09671 0.11924 0.15080 0.15080 Eigenvalues --- 0.15728 0.19155 0.21901 0.36030 0.36030 Eigenvalues --- 0.36032 0.36038 0.36059 0.36059 0.36059 Eigenvalues --- 0.36062 0.36368 0.36440 0.39421 0.39905 Eigenvalues --- 0.41535 0.452151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.63468 -0.60421 -0.12507 -0.12507 0.11582 D3 R5 R10 A16 A10 1 -0.11582 0.11342 0.11342 0.11172 0.11171 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04655 -0.12507 -0.00003 -0.06703 2 R2 -0.61976 0.63468 0.00000 0.00596 3 R3 0.00301 0.00011 0.00000 0.01449 4 R4 0.00250 0.00011 -0.00298 0.01583 5 R5 -0.04656 0.11342 0.00000 0.02047 6 R6 0.00000 -0.00265 -0.00019 0.02299 7 R7 0.61948 -0.60421 0.00000 0.04025 8 R8 -0.00301 0.00161 0.00065 0.04656 9 R9 -0.00250 -0.00061 0.00073 0.04932 10 R10 -0.04656 0.11342 0.00000 0.05193 11 R11 -0.00250 -0.00061 0.00030 0.06232 12 R12 -0.00301 0.00161 0.00000 0.06326 13 R13 0.04655 -0.12507 0.00000 0.06382 14 R14 0.00000 -0.00265 0.00089 0.06433 15 R15 0.00250 0.00011 0.00000 0.06593 16 R16 0.00301 0.00011 0.00348 0.07193 17 A1 0.11792 -0.11142 0.00000 0.07863 18 A2 -0.02635 0.02440 0.00051 0.08186 19 A3 -0.01715 0.01918 0.00000 0.08320 20 A4 -0.00254 0.01190 -0.00222 0.08359 21 A5 0.00990 -0.00897 0.00000 0.08779 22 A6 -0.01604 0.00799 0.00005 0.09671 23 A7 -0.00001 0.01161 -0.00195 0.11924 24 A8 -0.00692 -0.00191 -0.00014 0.15080 25 A9 0.00692 -0.01109 0.00000 0.15080 26 A10 -0.11787 0.11171 0.00000 0.15728 27 A11 0.02614 -0.02580 0.00000 0.19155 28 A12 0.01705 -0.01908 0.00201 0.21901 29 A13 0.00262 -0.01536 0.00000 0.36030 30 A14 -0.00993 0.00910 0.00001 0.36030 31 A15 0.01595 -0.00483 0.00009 0.36032 32 A16 -0.11787 0.11172 0.00047 0.36038 33 A17 -0.00994 0.00909 0.00022 0.36059 34 A18 0.00261 -0.01536 0.00002 0.36059 35 A19 0.01706 -0.01908 0.00035 0.36059 36 A20 0.02615 -0.02580 0.00044 0.36062 37 A21 0.01594 -0.00483 0.00000 0.36368 38 A22 -0.00001 0.01161 -0.00018 0.36440 39 A23 0.00692 -0.01109 0.00000 0.39421 40 A24 -0.00692 -0.00191 0.00054 0.39905 41 A25 0.11792 -0.11142 0.00000 0.41535 42 A26 0.00989 -0.00896 0.00223 0.45215 43 A27 -0.00255 0.01190 0.000001000.00000 44 A28 -0.01714 0.01917 0.000001000.00000 45 A29 -0.02634 0.02440 0.000001000.00000 46 A30 -0.01604 0.00799 0.000001000.00000 47 D1 0.06008 -0.06323 0.000001000.00000 48 D2 0.05880 -0.05641 0.000001000.00000 49 D3 0.12801 -0.11582 0.000001000.00000 50 D4 0.12672 -0.10900 0.000001000.00000 51 D5 -0.01590 0.00723 0.000001000.00000 52 D6 -0.01718 0.01406 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00113 -0.00423 0.000001000.00000 55 D9 0.01567 -0.01151 0.000001000.00000 56 D10 -0.01567 0.01150 0.000001000.00000 57 D11 -0.01454 0.00727 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00114 0.00423 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01453 -0.00727 0.000001000.00000 62 D16 0.06019 -0.05057 0.000001000.00000 63 D17 0.12821 -0.09852 0.000001000.00000 64 D18 -0.01581 0.02023 0.000001000.00000 65 D19 0.05882 -0.05564 0.000001000.00000 66 D20 0.12684 -0.10359 0.000001000.00000 67 D21 -0.01717 0.01516 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00109 -0.00411 0.000001000.00000 70 D24 0.01554 -0.00841 0.000001000.00000 71 D25 -0.01554 0.00841 0.000001000.00000 72 D26 -0.01446 0.00430 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00108 0.00411 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01446 -0.00430 0.000001000.00000 77 D31 -0.06019 0.05056 0.000001000.00000 78 D32 -0.05882 0.05563 0.000001000.00000 79 D33 0.01582 -0.02024 0.000001000.00000 80 D34 0.01719 -0.01516 0.000001000.00000 81 D35 -0.12822 0.09853 0.000001000.00000 82 D36 -0.12685 0.10360 0.000001000.00000 83 D37 -0.06008 0.06324 0.000001000.00000 84 D38 0.01589 -0.00723 0.000001000.00000 85 D39 -0.12799 0.11582 0.000001000.00000 86 D40 -0.05880 0.05641 0.000001000.00000 87 D41 0.01717 -0.01405 0.000001000.00000 88 D42 -0.12672 0.10900 0.000001000.00000 RFO step: Lambda0=1.349479131D-08 Lambda=-8.57274957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01163177 RMS(Int)= 0.00025296 Iteration 2 RMS(Cart)= 0.00022631 RMS(Int)= 0.00016428 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60536 0.00096 0.00000 0.00493 0.00493 2.61029 R2 4.10802 -0.00010 0.00000 -0.04777 -0.04777 4.06026 R3 2.02761 0.00031 0.00000 0.00136 0.00136 2.02897 R4 2.02789 0.00023 0.00000 0.00093 0.00093 2.02882 R5 2.60421 0.00140 0.00000 0.00617 0.00617 2.61038 R6 2.03373 -0.00008 0.00000 0.00007 0.00007 2.03380 R7 4.10459 0.00019 0.00000 -0.04712 -0.04713 4.05746 R8 2.02748 0.00034 0.00000 0.00137 0.00137 2.02885 R9 2.02778 0.00026 0.00000 0.00091 0.00091 2.02869 R10 2.60421 0.00140 0.00000 0.00617 0.00617 2.61038 R11 2.02778 0.00026 0.00000 0.00091 0.00091 2.02869 R12 2.02748 0.00034 0.00000 0.00137 0.00137 2.02885 R13 2.60536 0.00096 0.00000 0.00493 0.00493 2.61029 R14 2.03373 -0.00008 0.00000 0.00007 0.00007 2.03380 R15 2.02789 0.00023 0.00000 0.00093 0.00093 2.02882 R16 2.02761 0.00031 0.00000 0.00136 0.00136 2.02897 A1 1.79227 -0.00028 0.00000 0.01149 0.01143 1.80370 A2 2.09694 -0.00002 0.00000 -0.00610 -0.00636 2.09058 A3 2.07946 -0.00034 0.00000 -0.00576 -0.00621 2.07325 A4 1.75913 0.00007 0.00000 0.00928 0.00937 1.76850 A5 1.56216 0.00169 0.00000 0.02533 0.02536 1.58752 A6 2.01163 -0.00029 0.00000 -0.00920 -0.00962 2.00201 A7 2.12413 0.00098 0.00000 0.00115 0.00107 2.12520 A8 2.05277 -0.00043 0.00000 -0.00204 -0.00204 2.05073 A9 2.05403 -0.00056 0.00000 -0.00299 -0.00298 2.05104 A10 1.79304 -0.00037 0.00000 0.01126 0.01120 1.80424 A11 2.09834 -0.00011 0.00000 -0.00766 -0.00793 2.09041 A12 2.07941 -0.00033 0.00000 -0.00549 -0.00599 2.07341 A13 1.75625 0.00027 0.00000 0.00917 0.00928 1.76553 A14 1.56142 0.00175 0.00000 0.02787 0.02789 1.58931 A15 2.01150 -0.00027 0.00000 -0.00863 -0.00910 2.00240 A16 1.79304 -0.00037 0.00000 0.01126 0.01120 1.80424 A17 1.56142 0.00175 0.00000 0.02787 0.02789 1.58931 A18 1.75625 0.00027 0.00000 0.00917 0.00928 1.76553 A19 2.07941 -0.00033 0.00000 -0.00549 -0.00599 2.07341 A20 2.09834 -0.00011 0.00000 -0.00767 -0.00793 2.09041 A21 2.01150 -0.00027 0.00000 -0.00863 -0.00910 2.00240 A22 2.12413 0.00098 0.00000 0.00115 0.00107 2.12520 A23 2.05403 -0.00056 0.00000 -0.00299 -0.00298 2.05104 A24 2.05277 -0.00043 0.00000 -0.00204 -0.00204 2.05073 A25 1.79227 -0.00028 0.00000 0.01149 0.01143 1.80370 A26 1.56216 0.00169 0.00000 0.02533 0.02536 1.58752 A27 1.75913 0.00007 0.00000 0.00928 0.00937 1.76850 A28 2.07946 -0.00034 0.00000 -0.00576 -0.00621 2.07325 A29 2.09694 -0.00002 0.00000 -0.00610 -0.00636 2.09058 A30 2.01163 -0.00029 0.00000 -0.00920 -0.00962 2.00201 D1 1.15420 0.00018 0.00000 -0.02398 -0.02403 1.13017 D2 -1.63773 0.00034 0.00000 -0.01085 -0.01087 -1.64860 D3 3.08544 0.00006 0.00000 -0.00713 -0.00726 3.07818 D4 0.29351 0.00022 0.00000 0.00599 0.00590 0.29941 D5 -0.53227 -0.00156 0.00000 -0.05898 -0.05888 -0.59114 D6 2.95899 -0.00139 0.00000 -0.04585 -0.04572 2.91327 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09125 -0.00005 0.00000 -0.00187 -0.00196 -2.09321 D9 2.17360 -0.00010 0.00000 0.00151 0.00143 2.17503 D10 -2.17361 0.00010 0.00000 -0.00151 -0.00143 -2.17503 D11 2.01833 0.00006 0.00000 -0.00338 -0.00339 2.01494 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09125 0.00005 0.00000 0.00188 0.00196 2.09321 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01833 -0.00006 0.00000 0.00339 0.00339 -2.01494 D16 -1.15459 -0.00013 0.00000 0.02410 0.02415 -1.13044 D17 -3.08344 -0.00015 0.00000 0.00825 0.00839 -3.07505 D18 0.53144 0.00162 0.00000 0.06204 0.06193 0.59337 D19 1.63709 -0.00027 0.00000 0.01115 0.01117 1.64827 D20 -0.29175 -0.00029 0.00000 -0.00470 -0.00459 -0.29634 D21 -2.96006 0.00148 0.00000 0.04909 0.04895 -2.91110 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09110 0.00006 0.00000 0.00278 0.00288 2.09398 D24 -2.17427 0.00016 0.00000 0.00037 0.00047 -2.17380 D25 2.17427 -0.00016 0.00000 -0.00037 -0.00047 2.17380 D26 -2.01782 -0.00010 0.00000 0.00241 0.00241 -2.01541 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09110 -0.00006 0.00000 -0.00277 -0.00287 -2.09398 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01781 0.00010 0.00000 -0.00241 -0.00240 2.01541 D31 1.15460 0.00013 0.00000 -0.02411 -0.02415 1.13044 D32 -1.63709 0.00027 0.00000 -0.01115 -0.01118 -1.64827 D33 -0.53144 -0.00162 0.00000 -0.06204 -0.06193 -0.59337 D34 2.96006 -0.00148 0.00000 -0.04909 -0.04896 2.91110 D35 3.08344 0.00015 0.00000 -0.00825 -0.00839 3.07505 D36 0.29176 0.00029 0.00000 0.00470 0.00459 0.29634 D37 -1.15420 -0.00018 0.00000 0.02398 0.02403 -1.13017 D38 0.53227 0.00156 0.00000 0.05898 0.05888 0.59114 D39 -3.08544 -0.00006 0.00000 0.00713 0.00726 -3.07818 D40 1.63773 -0.00034 0.00000 0.01085 0.01087 1.64860 D41 -2.95899 0.00139 0.00000 0.04585 0.04572 -2.91327 D42 -0.29351 -0.00022 0.00000 -0.00599 -0.00590 -0.29941 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.038140 0.001800 NO RMS Displacement 0.011686 0.001200 NO Predicted change in Energy=-4.404333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087623 0.067430 -1.560075 2 6 0 -1.944655 -0.382417 -0.261922 3 6 0 -0.950540 0.097279 0.568599 4 6 0 0.855792 -0.562595 -0.386297 5 6 0 0.399336 -1.238704 -1.501045 6 6 0 -0.280044 -0.592900 -2.515630 7 1 0 -2.834157 -0.368937 -2.196523 8 1 0 -2.383404 -1.333489 -0.014425 9 1 0 0.275040 -2.304650 -1.419779 10 1 0 -0.014184 0.419837 -2.752925 11 1 0 -0.671745 -1.158892 -3.339655 12 1 0 -1.851967 1.091201 -1.781402 13 1 0 -0.829983 -0.318465 1.551089 14 1 0 -0.648836 1.123290 0.474995 15 1 0 1.190940 0.451199 -0.497582 16 1 0 1.325910 -1.106035 0.411403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381305 0.000000 3 C 2.413525 1.381354 0.000000 4 C 3.230848 2.808993 2.147114 0.000000 5 C 2.809704 2.786206 2.808992 1.381353 0.000000 6 C 2.148595 2.809703 3.230848 2.413525 1.381305 7 H 1.073682 2.129336 3.378057 4.114626 3.419892 8 H 2.106916 1.076241 2.107158 3.350368 3.156369 9 H 3.350914 3.156368 3.350366 2.107158 1.076241 10 H 2.417898 3.251988 3.466024 2.706097 2.118717 11 H 2.583695 3.419891 4.114625 3.378056 2.129336 12 H 1.073605 2.118717 2.706096 3.466023 3.251987 13 H 3.377857 2.129224 1.073622 2.579710 3.416663 14 H 2.706743 2.118808 1.073539 2.418251 3.253061 15 H 3.467729 3.253061 2.418251 1.073539 2.118807 16 H 4.112901 3.416663 2.579709 1.073622 2.129224 6 7 8 9 10 6 C 0.000000 7 H 2.583695 0.000000 8 H 3.350913 2.427980 0.000000 9 H 2.106916 3.743985 3.159984 0.000000 10 H 1.073605 2.980603 4.023275 3.046926 0.000000 11 H 1.073682 2.570371 3.743984 2.427980 1.808045 12 H 2.417898 1.808045 3.046926 4.023274 2.184498 13 H 4.112901 4.250160 2.427803 3.740597 4.442427 14 H 3.467730 3.760236 3.046969 4.024237 3.364089 15 H 2.706743 4.445270 4.024237 3.046969 2.557319 16 H 3.377857 4.964952 3.740598 2.427803 3.759935 11 12 13 14 15 11 H 0.000000 12 H 2.980604 0.000000 13 H 4.964951 3.759935 0.000000 14 H 4.445271 2.557319 1.808161 0.000000 15 H 3.760235 3.364086 2.978852 2.186866 0.000000 16 H 4.250160 4.442425 2.562621 2.978851 1.808162 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 1.074298 1.206823 -0.177686 2 6 0 1.393103 -0.000067 0.413740 3 6 0 1.073556 -1.206702 -0.177917 4 6 0 -1.073558 -1.206701 -0.177918 5 6 0 -1.393103 -0.000066 0.413740 6 6 0 -1.074297 1.206824 -0.177685 7 1 0 1.285187 2.125152 0.337088 8 1 0 1.579992 -0.000042 1.473630 9 1 0 -1.579991 -0.000042 1.473631 10 1 0 -1.092248 1.278441 -1.248749 11 1 0 -1.285184 2.125152 0.337089 12 1 0 1.092249 1.278439 -1.248749 13 1 0 1.281309 -2.125006 0.338048 14 1 0 1.093433 -1.278880 -1.248842 15 1 0 -1.093434 -1.278878 -1.248843 16 1 0 -1.281311 -2.125005 0.338047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349581 3.7389742 2.3713426 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 228.6207711800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.602777284 A.U. after 11 cycles Convg = 0.5355D-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 0.000628354 -0.000105601 0.000376908 2 6 -0.000321637 -0.000165094 -0.000080714 3 6 0.000453676 -0.000320411 -0.000756566 4 6 -0.000920384 0.000181688 -0.000030074 5 6 -0.000012262 -0.000278191 -0.000244485 6 6 -0.000033586 0.000136113 0.000726865 7 1 0.000076043 -0.000307042 -0.000078727 8 1 0.000185889 -0.000191436 -0.000075804 9 1 -0.000232935 -0.000038438 0.000145579 10 1 0.000191541 0.000333595 -0.000279438 11 1 -0.000249302 -0.000188186 0.000093257 12 1 -0.000116216 0.000445992 -0.000116787 13 1 -0.000044706 -0.000182495 0.000102613 14 1 0.000070324 0.000485729 0.000136545 15 1 0.000324166 0.000392990 0.000002400 16 1 0.000001034 -0.000199213 0.000078426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920384 RMS 0.000308278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000592919 RMS 0.000186272 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06706 0.00598 0.01424 0.01438 0.02054 Eigenvalues --- 0.02338 0.04105 0.04631 0.04882 0.05283 Eigenvalues --- 0.06254 0.06318 0.06464 0.06539 0.06640 Eigenvalues --- 0.07087 0.07858 0.08187 0.08298 0.08387 Eigenvalues --- 0.08730 0.09794 0.11989 0.15020 0.15027 Eigenvalues --- 0.15904 0.19258 0.21888 0.36030 0.36030 Eigenvalues --- 0.36032 0.36035 0.36058 0.36059 0.36059 Eigenvalues --- 0.36061 0.36368 0.36441 0.39390 0.39902 Eigenvalues --- 0.41556 0.452281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.63283 -0.60815 -0.12484 -0.12484 0.11493 D3 R5 R10 A16 A10 1 -0.11492 0.11349 0.11349 0.11197 0.11197 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04635 -0.12484 0.00015 -0.06706 2 R2 -0.62021 0.63283 0.00000 0.00598 3 R3 0.00301 0.00017 0.00000 0.01424 4 R4 0.00250 0.00019 -0.00049 0.01438 5 R5 -0.04636 0.11349 0.00000 0.02054 6 R6 0.00000 -0.00263 0.00032 0.02338 7 R7 0.62010 -0.60815 0.00000 0.04105 8 R8 -0.00301 0.00167 -0.00030 0.04631 9 R9 -0.00250 -0.00053 -0.00007 0.04882 10 R10 -0.04636 0.11349 0.00000 0.05283 11 R11 -0.00250 -0.00053 0.00095 0.06254 12 R12 -0.00301 0.00167 0.00000 0.06318 13 R13 0.04636 -0.12484 0.00000 0.06464 14 R14 0.00000 -0.00263 -0.00033 0.06539 15 R15 0.00250 0.00019 0.00000 0.06640 16 R16 0.00301 0.00017 0.00037 0.07087 17 A1 0.11788 -0.11066 0.00000 0.07858 18 A2 -0.02844 0.02563 -0.00002 0.08187 19 A3 -0.02055 0.02126 0.00000 0.08298 20 A4 -0.00166 0.01213 0.00020 0.08387 21 A5 0.00992 -0.00773 0.00000 0.08730 22 A6 -0.01731 0.00905 0.00011 0.09794 23 A7 0.00001 0.01165 -0.00051 0.11989 24 A8 -0.00660 -0.00223 -0.00006 0.15020 25 A9 0.00659 -0.01113 0.00000 0.15027 26 A10 -0.11787 0.11197 0.00000 0.15904 27 A11 0.02823 -0.02792 0.00000 0.19258 28 A12 0.02068 -0.02187 -0.00010 0.21888 29 A13 0.00160 -0.01405 0.00002 0.36030 30 A14 -0.00989 0.00983 0.00002 0.36030 31 A15 0.01728 -0.00662 0.00032 0.36032 32 A16 -0.11787 0.11197 0.00087 0.36035 33 A17 -0.00989 0.00983 0.00005 0.36058 34 A18 0.00159 -0.01405 0.00000 0.36059 35 A19 0.02069 -0.02187 0.00002 0.36059 36 A20 0.02824 -0.02792 0.00008 0.36061 37 A21 0.01728 -0.00662 0.00000 0.36368 38 A22 0.00001 0.01165 0.00020 0.36441 39 A23 0.00659 -0.01113 0.00000 0.39390 40 A24 -0.00661 -0.00223 0.00018 0.39902 41 A25 0.11788 -0.11066 0.00000 0.41556 42 A26 0.00991 -0.00773 -0.00040 0.45228 43 A27 -0.00167 0.01213 0.000001000.00000 44 A28 -0.02054 0.02125 0.000001000.00000 45 A29 -0.02844 0.02564 0.000001000.00000 46 A30 -0.01731 0.00905 0.000001000.00000 47 D1 0.05937 -0.06391 0.000001000.00000 48 D2 0.05807 -0.05618 0.000001000.00000 49 D3 0.12723 -0.11492 0.000001000.00000 50 D4 0.12594 -0.10719 0.000001000.00000 51 D5 -0.01551 0.00387 0.000001000.00000 52 D6 -0.01681 0.01161 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00017 -0.00266 0.000001000.00000 55 D9 0.01585 -0.01155 0.000001000.00000 56 D10 -0.01585 0.01154 0.000001000.00000 57 D11 -0.01568 0.00889 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00018 0.00265 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01567 -0.00889 0.000001000.00000 62 D16 0.05941 -0.04825 0.000001000.00000 63 D17 0.12728 -0.09657 0.000001000.00000 64 D18 -0.01547 0.02268 0.000001000.00000 65 D19 0.05809 -0.05423 0.000001000.00000 66 D20 0.12597 -0.10254 0.000001000.00000 67 D21 -0.01679 0.01671 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00001 -0.00219 0.000001000.00000 70 D24 0.01567 -0.00835 0.000001000.00000 71 D25 -0.01567 0.00835 0.000001000.00000 72 D26 -0.01566 0.00616 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00001 0.00219 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01566 -0.00616 0.000001000.00000 77 D31 -0.05941 0.04825 0.000001000.00000 78 D32 -0.05809 0.05423 0.000001000.00000 79 D33 0.01548 -0.02268 0.000001000.00000 80 D34 0.01680 -0.01671 0.000001000.00000 81 D35 -0.12730 0.09657 0.000001000.00000 82 D36 -0.12598 0.10255 0.000001000.00000 83 D37 -0.05937 0.06391 0.000001000.00000 84 D38 0.01550 -0.00387 0.000001000.00000 85 D39 -0.12722 0.11493 0.000001000.00000 86 D40 -0.05808 0.05618 0.000001000.00000 87 D41 0.01679 -0.01160 0.000001000.00000 88 D42 -0.12593 0.10719 0.000001000.00000 RFO step: Lambda0=3.241777770D-07 Lambda=-4.69730404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466335 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00034 0.00000 -0.00043 -0.00043 2.60985 R2 4.06026 -0.00051 0.00000 -0.02288 -0.02288 4.03737 R3 2.02897 0.00012 0.00000 0.00048 0.00048 2.02944 R4 2.02882 0.00042 0.00000 0.00135 0.00135 2.03017 R5 2.61038 -0.00011 0.00000 -0.00036 -0.00036 2.61002 R6 2.03380 0.00008 0.00000 0.00011 0.00011 2.03391 R7 4.05746 -0.00059 0.00000 -0.01864 -0.01864 4.03882 R8 2.02885 0.00016 0.00000 0.00061 0.00061 2.02946 R9 2.02869 0.00047 0.00000 0.00150 0.00150 2.03019 R10 2.61038 -0.00011 0.00000 -0.00036 -0.00036 2.61002 R11 2.02869 0.00047 0.00000 0.00150 0.00150 2.03019 R12 2.02885 0.00016 0.00000 0.00061 0.00061 2.02946 R13 2.61029 -0.00034 0.00000 -0.00043 -0.00043 2.60985 R14 2.03380 0.00008 0.00000 0.00011 0.00011 2.03391 R15 2.02882 0.00042 0.00000 0.00135 0.00135 2.03017 R16 2.02897 0.00012 0.00000 0.00048 0.00048 2.02944 A1 1.80370 -0.00007 0.00000 0.00156 0.00156 1.80525 A2 2.09058 -0.00007 0.00000 -0.00335 -0.00335 2.08723 A3 2.07325 0.00010 0.00000 0.00145 0.00144 2.07469 A4 1.76850 -0.00022 0.00000 -0.00161 -0.00161 1.76688 A5 1.58752 0.00026 0.00000 0.00517 0.00516 1.59268 A6 2.00201 0.00000 0.00000 -0.00045 -0.00045 2.00156 A7 2.12520 -0.00008 0.00000 -0.00109 -0.00109 2.12411 A8 2.05073 0.00006 0.00000 -0.00035 -0.00036 2.05037 A9 2.05104 -0.00001 0.00000 -0.00086 -0.00087 2.05017 A10 1.80424 -0.00008 0.00000 0.00071 0.00072 1.80495 A11 2.09041 -0.00011 0.00000 -0.00318 -0.00319 2.08722 A12 2.07341 0.00010 0.00000 0.00108 0.00107 2.07448 A13 1.76553 -0.00009 0.00000 0.00060 0.00060 1.76613 A14 1.58931 0.00024 0.00000 0.00489 0.00489 1.59420 A15 2.00240 -0.00001 0.00000 -0.00082 -0.00082 2.00157 A16 1.80424 -0.00008 0.00000 0.00071 0.00072 1.80495 A17 1.58931 0.00024 0.00000 0.00489 0.00489 1.59420 A18 1.76553 -0.00009 0.00000 0.00060 0.00060 1.76613 A19 2.07341 0.00010 0.00000 0.00108 0.00107 2.07448 A20 2.09041 -0.00011 0.00000 -0.00318 -0.00319 2.08722 A21 2.00240 -0.00001 0.00000 -0.00082 -0.00083 2.00157 A22 2.12520 -0.00008 0.00000 -0.00109 -0.00109 2.12411 A23 2.05104 -0.00001 0.00000 -0.00086 -0.00087 2.05017 A24 2.05073 0.00006 0.00000 -0.00035 -0.00036 2.05037 A25 1.80370 -0.00007 0.00000 0.00156 0.00156 1.80525 A26 1.58752 0.00026 0.00000 0.00517 0.00516 1.59268 A27 1.76850 -0.00022 0.00000 -0.00161 -0.00162 1.76688 A28 2.07325 0.00010 0.00000 0.00145 0.00144 2.07469 A29 2.09058 -0.00007 0.00000 -0.00335 -0.00335 2.08723 A30 2.00201 0.00000 0.00000 -0.00045 -0.00045 2.00156 D1 1.13017 0.00020 0.00000 -0.00157 -0.00156 1.12861 D2 -1.64860 0.00028 0.00000 0.00575 0.00575 -1.64285 D3 3.07818 -0.00016 0.00000 -0.00409 -0.00409 3.07409 D4 0.29941 -0.00008 0.00000 0.00323 0.00323 0.30264 D5 -0.59114 -0.00010 0.00000 -0.00908 -0.00909 -0.60023 D6 2.91327 -0.00002 0.00000 -0.00177 -0.00177 2.91150 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09321 -0.00016 0.00000 -0.00322 -0.00322 -2.09644 D9 2.17503 -0.00020 0.00000 -0.00375 -0.00376 2.17127 D10 -2.17503 0.00020 0.00000 0.00376 0.00376 -2.17127 D11 2.01494 0.00004 0.00000 0.00054 0.00053 2.01547 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09321 0.00016 0.00000 0.00322 0.00323 2.09644 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01494 -0.00004 0.00000 -0.00054 -0.00053 -2.01548 D16 -1.13044 -0.00020 0.00000 0.00199 0.00199 -1.12846 D17 -3.07505 0.00002 0.00000 0.00226 0.00226 -3.07279 D18 0.59337 0.00007 0.00000 0.00857 0.00857 0.60194 D19 1.64827 -0.00026 0.00000 -0.00523 -0.00523 1.64304 D20 -0.29634 -0.00005 0.00000 -0.00496 -0.00496 -0.30130 D21 -2.91110 0.00000 0.00000 0.00135 0.00136 -2.90975 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09398 0.00016 0.00000 0.00263 0.00263 2.09661 D24 -2.17380 0.00019 0.00000 0.00297 0.00298 -2.17082 D25 2.17380 -0.00019 0.00000 -0.00297 -0.00297 2.17082 D26 -2.01541 -0.00003 0.00000 -0.00034 -0.00034 -2.01575 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09398 -0.00016 0.00000 -0.00263 -0.00263 -2.09661 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01541 0.00003 0.00000 0.00034 0.00034 2.01575 D31 1.13044 0.00020 0.00000 -0.00199 -0.00199 1.12846 D32 -1.64827 0.00026 0.00000 0.00523 0.00523 -1.64304 D33 -0.59337 -0.00007 0.00000 -0.00857 -0.00857 -0.60194 D34 2.91110 0.00000 0.00000 -0.00136 -0.00136 2.90975 D35 3.07505 -0.00002 0.00000 -0.00226 -0.00226 3.07279 D36 0.29634 0.00005 0.00000 0.00496 0.00496 0.30130 D37 -1.13017 -0.00020 0.00000 0.00157 0.00156 -1.12861 D38 0.59114 0.00010 0.00000 0.00908 0.00908 0.60023 D39 -3.07818 0.00016 0.00000 0.00409 0.00409 -3.07409 D40 1.64860 -0.00028 0.00000 -0.00575 -0.00575 1.64285 D41 -2.91327 0.00002 0.00000 0.00177 0.00177 -2.91150 D42 -0.29941 0.00008 0.00000 -0.00323 -0.00323 -0.30264 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013826 0.001800 NO RMS Displacement 0.004664 0.001200 NO Predicted change in Energy=-2.337622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081984 0.066435 -1.562334 2 6 0 -1.941099 -0.382769 -0.263975 3 6 0 -0.946439 0.096351 0.565911 4 6 0 0.851597 -0.560492 -0.384599 5 6 0 0.396139 -1.236589 -1.499527 6 6 0 -0.284592 -0.590173 -2.512504 7 1 0 -2.827447 -0.373767 -2.197819 8 1 0 -2.376129 -1.336100 -0.018359 9 1 0 0.267724 -2.301929 -1.416000 10 1 0 -0.015481 0.421188 -2.755183 11 1 0 -0.678001 -1.158985 -3.334098 12 1 0 -1.852421 1.092243 -1.784107 13 1 0 -0.827913 -0.321971 1.547909 14 1 0 -0.647638 1.124475 0.477198 15 1 0 1.192704 0.452177 -0.495676 16 1 0 1.320856 -1.106941 0.411988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381076 0.000000 3 C 2.412423 1.381165 0.000000 4 C 3.222731 2.800944 2.137252 0.000000 5 C 2.800520 2.778179 2.800943 1.381165 0.000000 6 C 2.136486 2.800520 3.222731 2.412423 1.381076 7 H 1.073934 2.127310 3.376005 4.105849 3.409338 8 H 2.106534 1.076298 2.106490 3.339747 3.144715 9 H 3.339415 3.144715 3.339747 2.106490 1.076298 10 H 2.412296 3.249688 3.464372 2.708355 2.119983 11 H 2.571375 3.409337 4.105849 3.376005 2.127310 12 H 1.074321 2.119983 2.708355 3.464371 3.249688 13 H 3.375969 2.127393 1.073947 2.571426 3.409061 14 H 2.708596 2.119944 1.074332 2.414438 3.251390 15 H 3.465565 3.251390 2.414438 1.074332 2.119944 16 H 4.105372 3.409061 2.571425 1.073947 2.127393 6 7 8 9 10 6 C 0.000000 7 H 2.571375 0.000000 8 H 3.339415 2.424834 0.000000 9 H 2.106533 3.729495 3.142640 0.000000 10 H 1.074321 2.974855 4.018821 3.047783 0.000000 11 H 1.073934 2.554959 3.729495 2.424834 1.808596 12 H 2.412296 1.808596 3.047783 4.018821 2.183496 13 H 4.105372 4.246328 2.424587 3.728996 4.441726 14 H 3.465565 3.761916 3.047570 4.020240 3.367867 15 H 2.708596 4.443094 4.020240 3.047570 2.562429 16 H 3.375969 4.955508 3.728996 2.424588 3.761907 11 12 13 14 15 11 H 0.000000 12 H 2.974855 0.000000 13 H 4.955508 3.761907 0.000000 14 H 4.443094 2.562429 1.808625 0.000000 15 H 3.761916 3.367866 2.976313 2.187539 0.000000 16 H 4.246328 4.441726 2.554153 2.976312 1.808625 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 1.068243 1.206194 -0.178001 2 6 0 1.389090 0.000069 0.413346 3 6 0 1.068626 -1.206230 -0.178061 4 6 0 -1.068626 -1.206230 -0.178061 5 6 0 -1.389090 0.000069 0.413346 6 6 0 -1.068243 1.206194 -0.178001 7 1 0 1.277480 2.123194 0.340327 8 1 0 1.571320 -0.000017 1.474105 9 1 0 -1.571320 -0.000017 1.474105 10 1 0 -1.091748 1.281094 -1.249450 11 1 0 -1.277479 2.123194 0.340328 12 1 0 1.091748 1.281094 -1.249450 13 1 0 1.277077 -2.123134 0.340781 14 1 0 1.093770 -1.281334 -1.249470 15 1 0 -1.093770 -1.281334 -1.249470 16 1 0 -1.277077 -2.123134 0.340781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372496 3.7650563 2.3827520 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 228.9275487313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.602796203 A.U. after 11 cycles Convg = 0.1887D-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 -0.000221864 0.000208494 -0.000256771 2 6 -0.000511995 0.000084111 0.000393733 3 6 0.000039483 0.000174030 0.000249128 4 6 0.000259940 0.000093462 0.000132576 5 6 0.000550889 -0.000304163 -0.000168127 6 6 0.000007877 0.000124576 -0.000378261 7 1 0.000062284 -0.000009983 -0.000115162 8 1 0.000115891 -0.000126625 -0.000082069 9 1 -0.000175039 -0.000020338 0.000071760 10 1 0.000165914 -0.000159277 -0.000057545 11 1 -0.000117222 0.000055602 -0.000020263 12 1 -0.000194375 -0.000027660 0.000132923 13 1 0.000094831 0.000016603 0.000013949 14 1 -0.000082164 -0.000064010 0.000033210 15 1 0.000025898 -0.000103491 -0.000023929 16 1 -0.000020348 0.000058671 0.000074846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550889 RMS 0.000183469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000463400 RMS 0.000125369 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06697 0.00600 0.01015 0.01422 0.02059 Eigenvalues --- 0.02340 0.04124 0.04665 0.05189 0.05310 Eigenvalues --- 0.06297 0.06470 0.06500 0.06651 0.06677 Eigenvalues --- 0.07049 0.07863 0.08199 0.08290 0.08520 Eigenvalues --- 0.08715 0.09796 0.11934 0.14983 0.14993 Eigenvalues --- 0.15927 0.19273 0.21894 0.36030 0.36030 Eigenvalues --- 0.36032 0.36054 0.36059 0.36059 0.36061 Eigenvalues --- 0.36094 0.36368 0.36440 0.39365 0.39906 Eigenvalues --- 0.41544 0.454551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D39 1 0.62346 -0.61731 -0.12551 -0.12551 0.11524 D3 R5 R10 A16 A10 1 -0.11524 0.11304 0.11303 0.11258 0.11258 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04634 -0.12551 0.00005 -0.06697 2 R2 -0.62003 0.62346 0.00000 0.00600 3 R3 0.00301 0.00020 0.00019 0.01015 4 R4 0.00250 0.00052 0.00000 0.01422 5 R5 -0.04633 0.11304 0.00000 0.02059 6 R6 0.00000 -0.00275 -0.00020 0.02340 7 R7 0.62036 -0.61731 0.00000 0.04124 8 R8 -0.00301 0.00174 -0.00002 0.04665 9 R9 -0.00250 -0.00021 0.00043 0.05189 10 R10 -0.04633 0.11303 0.00000 0.05310 11 R11 -0.00250 -0.00021 0.00000 0.06297 12 R12 -0.00301 0.00174 0.00000 0.06470 13 R13 0.04635 -0.12551 -0.00011 0.06500 14 R14 0.00000 -0.00275 0.00000 0.06651 15 R15 0.00250 0.00052 0.00016 0.06677 16 R16 0.00301 0.00020 0.00031 0.07049 17 A1 0.11787 -0.10998 0.00000 0.07863 18 A2 -0.02843 0.02440 0.00008 0.08199 19 A3 -0.02115 0.02215 0.00000 0.08290 20 A4 -0.00135 0.01267 0.00032 0.08520 21 A5 0.00979 -0.00714 0.00000 0.08715 22 A6 -0.01743 0.00904 0.00009 0.09796 23 A7 0.00001 0.01165 -0.00045 0.11934 24 A8 -0.00651 -0.00242 0.00000 0.14983 25 A9 0.00652 -0.01140 0.00000 0.14993 26 A10 -0.11796 0.11258 0.00000 0.15927 27 A11 0.02836 -0.02925 0.00000 0.19273 28 A12 0.02125 -0.02211 -0.00010 0.21894 29 A13 0.00136 -0.01282 0.00000 0.36030 30 A14 -0.00971 0.01070 0.00000 0.36030 31 A15 0.01745 -0.00706 0.00001 0.36032 32 A16 -0.11796 0.11258 0.00002 0.36054 33 A17 -0.00971 0.01070 0.00000 0.36059 34 A18 0.00135 -0.01282 0.00000 0.36059 35 A19 0.02125 -0.02211 0.00001 0.36061 36 A20 0.02837 -0.02925 -0.00019 0.36094 37 A21 0.01744 -0.00706 0.00000 0.36368 38 A22 0.00001 0.01165 0.00002 0.36440 39 A23 0.00652 -0.01140 0.00000 0.39365 40 A24 -0.00651 -0.00243 -0.00006 0.39906 41 A25 0.11787 -0.10998 0.00000 0.41544 42 A26 0.00977 -0.00714 0.00078 0.45455 43 A27 -0.00136 0.01267 0.000001000.00000 44 A28 -0.02114 0.02215 0.000001000.00000 45 A29 -0.02843 0.02440 0.000001000.00000 46 A30 -0.01743 0.00904 0.000001000.00000 47 D1 0.05952 -0.06530 0.000001000.00000 48 D2 0.05816 -0.05615 0.000001000.00000 49 D3 0.12719 -0.11524 0.000001000.00000 50 D4 0.12583 -0.10609 0.000001000.00000 51 D5 -0.01543 0.00147 0.000001000.00000 52 D6 -0.01679 0.01062 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00013 -0.00298 0.000001000.00000 55 D9 0.01568 -0.01212 0.000001000.00000 56 D10 -0.01568 0.01212 0.000001000.00000 57 D11 -0.01580 0.00914 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00012 0.00297 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01579 -0.00914 0.000001000.00000 62 D16 0.05934 -0.04688 0.000001000.00000 63 D17 0.12703 -0.09609 0.000001000.00000 64 D18 -0.01555 0.02569 0.000001000.00000 65 D19 0.05808 -0.05422 0.000001000.00000 66 D20 0.12577 -0.10343 0.000001000.00000 67 D21 -0.01681 0.01835 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00020 -0.00130 0.000001000.00000 70 D24 0.01563 -0.00762 0.000001000.00000 71 D25 -0.01563 0.00762 0.000001000.00000 72 D26 -0.01583 0.00633 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00021 0.00130 0.000001000.00000 75 D29 0.00001 0.00000 0.000001000.00000 76 D30 0.01584 -0.00633 0.000001000.00000 77 D31 -0.05934 0.04688 0.000001000.00000 78 D32 -0.05807 0.05422 0.000001000.00000 79 D33 0.01555 -0.02570 0.000001000.00000 80 D34 0.01682 -0.01836 0.000001000.00000 81 D35 -0.12705 0.09609 0.000001000.00000 82 D36 -0.12578 0.10343 0.000001000.00000 83 D37 -0.05953 0.06531 0.000001000.00000 84 D38 0.01542 -0.00147 0.000001000.00000 85 D39 -0.12718 0.11524 0.000001000.00000 86 D40 -0.05817 0.05615 0.000001000.00000 87 D41 0.01678 -0.01062 0.000001000.00000 88 D42 -0.12583 0.10609 0.000001000.00000 RFO step: Lambda0=3.967820813D-08 Lambda=-1.52320277D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206260 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60985 0.00042 0.00000 0.00152 0.00152 2.61137 R2 4.03737 0.00046 0.00000 0.00288 0.00288 4.04026 R3 2.02944 0.00003 0.00000 0.00013 0.00013 2.02957 R4 2.03017 -0.00010 0.00000 -0.00022 -0.00022 2.02995 R5 2.61002 0.00034 0.00000 0.00096 0.00096 2.61098 R6 2.03391 0.00005 0.00000 0.00024 0.00024 2.03415 R7 4.03882 0.00037 0.00000 0.00444 0.00444 4.04326 R8 2.02946 0.00002 0.00000 0.00009 0.00009 2.02955 R9 2.03019 -0.00009 0.00000 -0.00018 -0.00018 2.03001 R10 2.61002 0.00034 0.00000 0.00096 0.00096 2.61098 R11 2.03019 -0.00009 0.00000 -0.00018 -0.00018 2.03001 R12 2.02946 0.00002 0.00000 0.00009 0.00009 2.02955 R13 2.60985 0.00042 0.00000 0.00152 0.00152 2.61137 R14 2.03391 0.00005 0.00000 0.00024 0.00024 2.03415 R15 2.03017 -0.00010 0.00000 -0.00022 -0.00022 2.02995 R16 2.02944 0.00003 0.00000 0.00013 0.00013 2.02957 A1 1.80525 -0.00001 0.00000 0.00142 0.00142 1.80668 A2 2.08723 0.00009 0.00000 -0.00020 -0.00020 2.08703 A3 2.07469 -0.00009 0.00000 -0.00060 -0.00061 2.07408 A4 1.76688 -0.00013 0.00000 -0.00194 -0.00194 1.76494 A5 1.59268 0.00019 0.00000 0.00371 0.00371 1.59638 A6 2.00156 -0.00003 0.00000 -0.00081 -0.00081 2.00075 A7 2.12411 -0.00008 0.00000 -0.00091 -0.00092 2.12319 A8 2.05037 0.00002 0.00000 -0.00093 -0.00094 2.04943 A9 2.05017 0.00003 0.00000 -0.00067 -0.00068 2.04949 A10 1.80495 0.00002 0.00000 0.00116 0.00116 1.80612 A11 2.08722 0.00007 0.00000 -0.00007 -0.00007 2.08715 A12 2.07448 -0.00004 0.00000 -0.00005 -0.00005 2.07443 A13 1.76613 -0.00012 0.00000 -0.00153 -0.00153 1.76460 A14 1.59420 0.00010 0.00000 0.00196 0.00195 1.59616 A15 2.00157 -0.00002 0.00000 -0.00069 -0.00069 2.00088 A16 1.80495 0.00002 0.00000 0.00116 0.00117 1.80612 A17 1.59420 0.00010 0.00000 0.00196 0.00195 1.59616 A18 1.76613 -0.00012 0.00000 -0.00153 -0.00153 1.76460 A19 2.07448 -0.00004 0.00000 -0.00005 -0.00005 2.07443 A20 2.08722 0.00007 0.00000 -0.00007 -0.00007 2.08715 A21 2.00157 -0.00002 0.00000 -0.00069 -0.00069 2.00088 A22 2.12411 -0.00008 0.00000 -0.00091 -0.00092 2.12319 A23 2.05017 0.00003 0.00000 -0.00067 -0.00068 2.04949 A24 2.05037 0.00002 0.00000 -0.00093 -0.00094 2.04943 A25 1.80525 -0.00001 0.00000 0.00142 0.00142 1.80668 A26 1.59268 0.00019 0.00000 0.00371 0.00371 1.59638 A27 1.76688 -0.00013 0.00000 -0.00194 -0.00194 1.76494 A28 2.07469 -0.00009 0.00000 -0.00060 -0.00061 2.07408 A29 2.08723 0.00009 0.00000 -0.00020 -0.00020 2.08703 A30 2.00156 -0.00003 0.00000 -0.00081 -0.00081 2.00075 D1 1.12861 0.00003 0.00000 -0.00214 -0.00214 1.12647 D2 -1.64285 0.00014 0.00000 0.00564 0.00564 -1.63721 D3 3.07409 -0.00009 0.00000 -0.00365 -0.00365 3.07044 D4 0.30264 0.00002 0.00000 0.00413 0.00413 0.30676 D5 -0.60023 -0.00015 0.00000 -0.00719 -0.00719 -0.60742 D6 2.91150 -0.00005 0.00000 0.00059 0.00059 2.91209 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09644 0.00004 0.00000 -0.00068 -0.00068 -2.09712 D9 2.17127 0.00004 0.00000 -0.00047 -0.00047 2.17080 D10 -2.17127 -0.00004 0.00000 0.00047 0.00047 -2.17080 D11 2.01547 0.00000 0.00000 -0.00020 -0.00021 2.01527 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09644 -0.00004 0.00000 0.00068 0.00068 2.09712 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01548 0.00000 0.00000 0.00021 0.00021 -2.01527 D16 -1.12846 -0.00005 0.00000 0.00226 0.00226 -1.12619 D17 -3.07279 0.00006 0.00000 0.00339 0.00339 -3.06941 D18 0.60194 0.00006 0.00000 0.00527 0.00527 0.60721 D19 1.64304 -0.00015 0.00000 -0.00557 -0.00557 1.63747 D20 -0.30130 -0.00005 0.00000 -0.00444 -0.00444 -0.30574 D21 -2.90975 -0.00004 0.00000 -0.00256 -0.00256 -2.91231 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09661 -0.00001 0.00000 0.00071 0.00071 2.09732 D24 -2.17082 -0.00003 0.00000 0.00026 0.00026 -2.17056 D25 2.17082 0.00003 0.00000 -0.00026 -0.00026 2.17056 D26 -2.01575 0.00002 0.00000 0.00045 0.00045 -2.01530 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09661 0.00001 0.00000 -0.00071 -0.00071 -2.09732 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01575 -0.00002 0.00000 -0.00045 -0.00045 2.01531 D31 1.12846 0.00005 0.00000 -0.00227 -0.00226 1.12619 D32 -1.64304 0.00015 0.00000 0.00556 0.00556 -1.63747 D33 -0.60194 -0.00006 0.00000 -0.00527 -0.00527 -0.60721 D34 2.90975 0.00004 0.00000 0.00256 0.00256 2.91231 D35 3.07279 -0.00006 0.00000 -0.00339 -0.00339 3.06941 D36 0.30130 0.00005 0.00000 0.00444 0.00444 0.30574 D37 -1.12861 -0.00003 0.00000 0.00214 0.00213 -1.12647 D38 0.60023 0.00015 0.00000 0.00719 0.00719 0.60741 D39 -3.07409 0.00009 0.00000 0.00365 0.00365 -3.07044 D40 1.64285 -0.00014 0.00000 -0.00564 -0.00564 1.63721 D41 -2.91150 0.00005 0.00000 -0.00059 -0.00059 -2.91209 D42 -0.30264 -0.00002 0.00000 -0.00413 -0.00413 -0.30676 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.008461 0.001800 NO RMS Displacement 0.002062 0.001200 NO Predicted change in Energy=-7.586118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082654 0.067026 -1.562295 2 6 0 -1.943369 -0.381546 -0.262689 3 6 0 -0.947235 0.096980 0.566614 4 6 0 0.852779 -0.560587 -0.384941 5 6 0 0.398678 -1.237122 -1.500784 6 6 0 -0.283978 -0.590049 -2.513143 7 1 0 -2.826662 -0.374526 -2.198664 8 1 0 -2.374747 -1.337214 -0.019164 9 1 0 0.265971 -2.301899 -1.415149 10 1 0 -0.011981 0.419823 -2.758278 11 1 0 -0.679350 -1.158961 -3.333815 12 1 0 -1.856898 1.093791 -1.782986 13 1 0 -0.827442 -0.322331 1.548086 14 1 0 -0.649843 1.125559 0.479635 15 1 0 1.196005 0.451248 -0.496149 16 1 0 1.320605 -1.107040 0.412546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381880 0.000000 3 C 2.412950 1.381671 0.000000 4 C 3.224411 2.804540 2.139603 0.000000 5 C 2.803853 2.783896 2.804540 1.381671 0.000000 6 C 2.138012 2.803854 3.224410 2.412950 1.381880 7 H 1.074003 2.127969 3.376585 4.106397 3.410854 8 H 2.106766 1.076427 2.106618 3.339741 3.145966 9 H 3.339087 3.145967 3.339742 2.106618 1.076427 10 H 2.417132 3.255828 3.468981 2.709564 2.120236 11 H 2.571106 3.410855 4.106397 3.376585 2.127970 12 H 1.074205 2.120236 2.709565 3.468983 3.255829 13 H 3.376629 2.127841 1.073992 2.572256 3.411132 14 H 2.709781 2.120287 1.074235 2.418357 3.256335 15 H 3.468991 3.256336 2.418357 1.074235 2.120287 16 H 4.106166 3.411131 2.572256 1.073992 2.127840 6 7 8 9 10 6 C 0.000000 7 H 2.571106 0.000000 8 H 3.339087 2.425122 0.000000 9 H 2.106766 3.727337 3.138915 0.000000 10 H 1.074205 2.977682 4.021516 3.047790 0.000000 11 H 1.074003 2.552421 3.727339 2.425122 1.808089 12 H 2.417132 1.808089 3.047790 4.021516 2.192977 13 H 4.106166 4.247086 2.424956 3.727600 4.445282 14 H 3.468989 3.763254 3.047843 4.021988 3.374760 15 H 2.709782 4.445482 4.021988 3.047843 2.564653 16 H 3.376629 4.955282 3.727597 2.424956 3.763140 11 12 13 14 15 11 H 0.000000 12 H 2.977681 0.000000 13 H 4.955283 3.763140 0.000000 14 H 4.445481 2.564653 1.808179 0.000000 15 H 3.763254 3.374764 2.978533 2.194084 0.000000 16 H 4.247086 4.445284 2.553297 2.978534 1.808179 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 1.069007 1.206484 -0.178128 2 6 0 1.391948 -0.000009 0.413206 3 6 0 1.069801 -1.206466 -0.178148 4 6 0 -1.069802 -1.206465 -0.178147 5 6 0 -1.391948 -0.000008 0.413205 6 6 0 -1.069005 1.206485 -0.178129 7 1 0 1.276211 2.123583 0.340986 8 1 0 1.569457 0.000031 1.474895 9 1 0 -1.569458 0.000033 1.474895 10 1 0 -1.096487 1.282238 -1.249307 11 1 0 -1.276210 2.123584 0.340983 12 1 0 1.096490 1.282239 -1.249306 13 1 0 1.276648 -2.123503 0.341193 14 1 0 1.097041 -1.282414 -1.249349 15 1 0 -1.097043 -1.282415 -1.249347 16 1 0 -1.276649 -2.123502 0.341196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351160 3.7564088 2.3787872 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 228.7947401131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.602797936 A.U. after 10 cycles Convg = 0.3016D-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 -0.000173057 0.000025459 -0.000028406 2 6 0.000800004 -0.000336847 -0.000245464 3 6 -0.000437579 0.000066956 0.000185628 4 6 0.000355367 -0.000222692 -0.000233516 5 6 -0.000690278 0.000207569 0.000542299 6 6 0.000063833 -0.000061103 -0.000153587 7 1 0.000035672 -0.000004829 -0.000031385 8 1 -0.000038022 0.000052348 0.000022000 9 1 0.000059301 0.000016787 -0.000029466 10 1 -0.000044410 0.000099220 0.000070504 11 1 -0.000040807 0.000023103 0.000009051 12 1 0.000122528 0.000038238 -0.000017744 13 1 0.000058851 -0.000008280 -0.000012179 14 1 0.000133100 -0.000016247 -0.000137565 15 1 -0.000166670 0.000093267 0.000020898 16 1 -0.000037832 0.000027052 0.000038932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800004 RMS 0.000217929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000384219 RMS 0.000091206 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06781 0.00599 0.01122 0.01421 0.02035 Eigenvalues --- 0.02065 0.04139 0.04630 0.05316 0.05618 Eigenvalues --- 0.06288 0.06471 0.06503 0.06659 0.06794 Eigenvalues --- 0.07665 0.07872 0.08203 0.08290 0.08705 Eigenvalues --- 0.09413 0.09791 0.11795 0.14943 0.14955 Eigenvalues --- 0.15945 0.19277 0.22090 0.36030 0.36030 Eigenvalues --- 0.36033 0.36053 0.36059 0.36059 0.36061 Eigenvalues --- 0.36132 0.36368 0.36440 0.39376 0.39940 Eigenvalues --- 0.41552 0.456741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D42 1 0.63659 -0.60263 -0.12847 -0.12847 0.12006 D4 A25 A1 R5 R10 1 -0.12006 -0.11408 -0.11407 0.11114 0.11113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04633 -0.12847 -0.00015 -0.06781 2 R2 -0.61994 0.63659 0.00000 0.00599 3 R3 0.00301 -0.00031 0.00013 0.01122 4 R4 0.00250 0.00012 0.00000 0.01421 5 R5 -0.04631 0.11114 -0.00010 0.02035 6 R6 0.00000 -0.00305 0.00000 0.02065 7 R7 0.62051 -0.60263 0.00000 0.04139 8 R8 -0.00301 0.00127 0.00009 0.04630 9 R9 -0.00250 -0.00044 0.00000 0.05316 10 R10 -0.04631 0.11113 0.00014 0.05618 11 R11 -0.00250 -0.00044 0.00000 0.06288 12 R12 -0.00301 0.00127 0.00000 0.06471 13 R13 0.04634 -0.12847 0.00000 0.06503 14 R14 0.00000 -0.00305 0.00000 0.06659 15 R15 0.00250 0.00012 0.00018 0.06794 16 R16 0.00301 -0.00031 -0.00031 0.07665 17 A1 0.11781 -0.11407 0.00000 0.07872 18 A2 -0.02841 0.02683 -0.00002 0.08203 19 A3 -0.02155 0.02360 0.00000 0.08290 20 A4 -0.00127 0.01849 0.00000 0.08705 21 A5 0.00982 -0.02252 -0.00053 0.09413 22 A6 -0.01751 0.01234 0.00003 0.09791 23 A7 0.00001 0.01291 -0.00024 0.11795 24 A8 -0.00644 0.00168 0.00000 0.14943 25 A9 0.00645 -0.00760 0.00000 0.14955 26 A10 -0.11795 0.10793 0.00000 0.15945 27 A11 0.02833 -0.02737 0.00000 0.19277 28 A12 0.02147 -0.02197 0.00033 0.22090 29 A13 0.00134 -0.00923 0.00000 0.36030 30 A14 -0.00967 0.00152 0.00000 0.36030 31 A15 0.01748 -0.00410 -0.00003 0.36033 32 A16 -0.11795 0.10793 0.00001 0.36053 33 A17 -0.00968 0.00152 0.00000 0.36059 34 A18 0.00133 -0.00923 0.00000 0.36059 35 A19 0.02148 -0.02197 0.00001 0.36061 36 A20 0.02833 -0.02736 0.00012 0.36132 37 A21 0.01748 -0.00410 0.00000 0.36368 38 A22 0.00001 0.01291 -0.00002 0.36440 39 A23 0.00645 -0.00760 0.00000 0.39376 40 A24 -0.00644 0.00167 -0.00018 0.39940 41 A25 0.11781 -0.11408 0.00000 0.41552 42 A26 0.00981 -0.02252 -0.00019 0.45674 43 A27 -0.00128 0.01849 0.000001000.00000 44 A28 -0.02154 0.02360 0.000001000.00000 45 A29 -0.02841 0.02683 0.000001000.00000 46 A30 -0.01751 0.01234 0.000001000.00000 47 D1 0.05956 -0.05673 0.000001000.00000 48 D2 0.05815 -0.07571 0.000001000.00000 49 D3 0.12723 -0.10108 0.000001000.00000 50 D4 0.12581 -0.12006 0.000001000.00000 51 D5 -0.01532 0.03033 0.000001000.00000 52 D6 -0.01673 0.01135 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00036 0.00130 0.000001000.00000 55 D9 0.01551 -0.00844 0.000001000.00000 56 D10 -0.01552 0.00843 0.000001000.00000 57 D11 -0.01588 0.00973 0.000001000.00000 58 D12 0.00000 -0.00001 0.000001000.00000 59 D13 0.00035 -0.00131 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01587 -0.00974 0.000001000.00000 62 D16 0.05928 -0.05517 0.000001000.00000 63 D17 0.12697 -0.10645 0.000001000.00000 64 D18 -0.01557 0.00382 0.000001000.00000 65 D19 0.05803 -0.03428 0.000001000.00000 66 D20 0.12573 -0.08556 0.000001000.00000 67 D21 -0.01681 0.02471 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00034 -0.00425 0.000001000.00000 70 D24 0.01554 -0.00923 0.000001000.00000 71 D25 -0.01554 0.00922 0.000001000.00000 72 D26 -0.01588 0.00498 0.000001000.00000 73 D27 0.00000 -0.00001 0.000001000.00000 74 D28 0.00035 0.00424 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.01589 -0.00499 0.000001000.00000 77 D31 -0.05928 0.05518 0.000001000.00000 78 D32 -0.05803 0.03428 0.000001000.00000 79 D33 0.01558 -0.00382 0.000001000.00000 80 D34 0.01683 -0.02471 0.000001000.00000 81 D35 -0.12699 0.10646 0.000001000.00000 82 D36 -0.12574 0.08556 0.000001000.00000 83 D37 -0.05956 0.05674 0.000001000.00000 84 D38 0.01531 -0.03032 0.000001000.00000 85 D39 -0.12721 0.10108 0.000001000.00000 86 D40 -0.05815 0.07572 0.000001000.00000 87 D41 0.01671 -0.01134 0.000001000.00000 88 D42 -0.12581 0.12006 0.000001000.00000 RFO step: Lambda0=3.397476304D-07 Lambda=-8.44408187D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095456 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 0.00000 0.00000 -0.00062 -0.00062 2.61076 R2 4.04026 -0.00038 0.00000 0.00249 0.00249 4.04275 R3 2.02957 0.00000 0.00000 -0.00008 -0.00008 2.02949 R4 2.02995 0.00007 0.00000 0.00001 0.00001 2.02997 R5 2.61098 -0.00019 0.00000 -0.00040 -0.00040 2.61057 R6 2.03415 -0.00003 0.00000 -0.00013 -0.00013 2.03402 R7 4.04326 -0.00021 0.00000 0.00064 0.00064 4.04390 R8 2.02955 0.00000 0.00000 -0.00007 -0.00007 2.02948 R9 2.03001 0.00003 0.00000 -0.00003 -0.00003 2.02998 R10 2.61098 -0.00019 0.00000 -0.00040 -0.00040 2.61057 R11 2.03001 0.00003 0.00000 -0.00003 -0.00003 2.02998 R12 2.02955 0.00000 0.00000 -0.00007 -0.00007 2.02948 R13 2.61137 0.00000 0.00000 -0.00062 -0.00062 2.61076 R14 2.03415 -0.00003 0.00000 -0.00013 -0.00013 2.03402 R15 2.02995 0.00007 0.00000 0.00001 0.00001 2.02997 R16 2.02957 0.00000 0.00000 -0.00008 -0.00008 2.02949 A1 1.80668 -0.00010 0.00000 -0.00181 -0.00181 1.80486 A2 2.08703 0.00006 0.00000 0.00071 0.00071 2.08774 A3 2.07408 0.00000 0.00000 0.00027 0.00026 2.07435 A4 1.76494 -0.00003 0.00000 -0.00006 -0.00006 1.76488 A5 1.59638 0.00002 0.00000 -0.00133 -0.00133 1.59505 A6 2.00075 0.00001 0.00000 0.00068 0.00068 2.00143 A7 2.12319 0.00016 0.00000 0.00079 0.00079 2.12398 A8 2.04943 -0.00005 0.00000 0.00033 0.00033 2.04976 A9 2.04949 -0.00006 0.00000 0.00028 0.00027 2.04977 A10 1.80612 -0.00012 0.00000 -0.00147 -0.00147 1.80465 A11 2.08715 0.00007 0.00000 0.00072 0.00072 2.08786 A12 2.07443 0.00001 0.00000 0.00006 0.00006 2.07449 A13 1.76460 -0.00003 0.00000 0.00004 0.00004 1.76464 A14 1.59616 -0.00002 0.00000 -0.00137 -0.00137 1.59478 A15 2.00088 0.00001 0.00000 0.00066 0.00066 2.00153 A16 1.80612 -0.00012 0.00000 -0.00147 -0.00147 1.80465 A17 1.59616 -0.00002 0.00000 -0.00137 -0.00137 1.59478 A18 1.76460 -0.00003 0.00000 0.00004 0.00004 1.76464 A19 2.07443 0.00001 0.00000 0.00006 0.00006 2.07449 A20 2.08715 0.00007 0.00000 0.00072 0.00072 2.08786 A21 2.00088 0.00001 0.00000 0.00066 0.00066 2.00153 A22 2.12319 0.00016 0.00000 0.00079 0.00079 2.12398 A23 2.04949 -0.00006 0.00000 0.00028 0.00027 2.04977 A24 2.04943 -0.00005 0.00000 0.00033 0.00033 2.04976 A25 1.80668 -0.00010 0.00000 -0.00181 -0.00181 1.80486 A26 1.59638 0.00002 0.00000 -0.00133 -0.00133 1.59505 A27 1.76494 -0.00003 0.00000 -0.00006 -0.00006 1.76488 A28 2.07408 0.00000 0.00000 0.00027 0.00026 2.07435 A29 2.08703 0.00006 0.00000 0.00071 0.00071 2.08774 A30 2.00075 0.00001 0.00000 0.00068 0.00068 2.00143 D1 1.12647 0.00014 0.00000 0.00291 0.00291 1.12938 D2 -1.63721 -0.00001 0.00000 -0.00130 -0.00130 -1.63851 D3 3.07044 0.00006 0.00000 0.00190 0.00190 3.07235 D4 0.30676 -0.00010 0.00000 -0.00231 -0.00231 0.30445 D5 -0.60742 0.00018 0.00000 0.00549 0.00549 -0.60193 D6 2.91209 0.00003 0.00000 0.00128 0.00128 2.91337 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09712 0.00001 0.00000 0.00042 0.00042 -2.09670 D9 2.17080 0.00001 0.00000 0.00003 0.00003 2.17083 D10 -2.17080 -0.00001 0.00000 -0.00003 -0.00003 -2.17083 D11 2.01527 0.00001 0.00000 0.00039 0.00039 2.01565 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09712 -0.00001 0.00000 -0.00042 -0.00042 2.09670 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01527 -0.00001 0.00000 -0.00039 -0.00039 -2.01565 D16 -1.12619 -0.00014 0.00000 -0.00309 -0.00309 -1.12928 D17 -3.06941 -0.00005 0.00000 -0.00244 -0.00244 -3.07185 D18 0.60721 -0.00023 0.00000 -0.00558 -0.00558 0.60163 D19 1.63747 0.00002 0.00000 0.00114 0.00114 1.63861 D20 -0.30574 0.00011 0.00000 0.00178 0.00178 -0.30396 D21 -2.91231 -0.00007 0.00000 -0.00135 -0.00135 -2.91366 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09732 -0.00002 0.00000 -0.00058 -0.00058 2.09674 D24 -2.17056 -0.00001 0.00000 -0.00022 -0.00022 -2.17078 D25 2.17056 0.00001 0.00000 0.00022 0.00022 2.17078 D26 -2.01530 0.00000 0.00000 -0.00037 -0.00036 -2.01567 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09732 0.00002 0.00000 0.00058 0.00058 -2.09674 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01531 0.00000 0.00000 0.00036 0.00036 2.01567 D31 1.12619 0.00014 0.00000 0.00309 0.00309 1.12928 D32 -1.63747 -0.00002 0.00000 -0.00114 -0.00114 -1.63861 D33 -0.60721 0.00023 0.00000 0.00558 0.00558 -0.60163 D34 2.91231 0.00007 0.00000 0.00135 0.00135 2.91366 D35 3.06941 0.00005 0.00000 0.00244 0.00244 3.07185 D36 0.30574 -0.00011 0.00000 -0.00178 -0.00178 0.30396 D37 -1.12647 -0.00014 0.00000 -0.00291 -0.00291 -1.12939 D38 0.60741 -0.00018 0.00000 -0.00549 -0.00549 0.60193 D39 -3.07044 -0.00006 0.00000 -0.00190 -0.00190 -3.07235 D40 1.63721 0.00001 0.00000 0.00130 0.00130 1.63851 D41 -2.91209 -0.00003 0.00000 -0.00127 -0.00127 -2.91337 D42 -0.30676 0.00010 0.00000 0.00231 0.00231 -0.30445 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003231 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-4.051794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083212 0.067248 -1.562021 2 6 0 -1.941964 -0.382648 -0.263432 3 6 0 -0.947374 0.096977 0.566733 4 6 0 0.852924 -0.560694 -0.384973 5 6 0 0.396968 -1.237087 -1.499881 6 6 0 -0.283426 -0.590234 -2.513456 7 1 0 -2.827146 -0.373952 -2.198649 8 1 0 -2.373648 -1.338059 -0.019738 9 1 0 0.264648 -2.301859 -1.414441 10 1 0 -0.012201 0.420187 -2.757217 11 1 0 -0.678842 -1.158752 -3.334324 12 1 0 -1.855824 1.093683 -1.782609 13 1 0 -0.827358 -0.321834 1.548352 14 1 0 -0.649171 1.125173 0.478234 15 1 0 1.194477 0.451666 -0.496388 16 1 0 1.321027 -1.106665 0.412634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413007 1.381457 0.000000 4 C 3.225004 2.803190 2.139941 0.000000 5 C 2.802935 2.780193 2.803190 1.381457 0.000000 6 C 2.139332 2.802935 3.225004 2.413007 1.381553 7 H 1.073960 2.128070 3.376781 4.106971 3.410013 8 H 2.106628 1.076359 2.106545 3.338931 3.142822 9 H 3.338697 3.142822 3.338932 2.106545 1.076359 10 H 2.417054 3.253843 3.468092 2.708895 2.120111 11 H 2.572234 3.410013 4.106971 3.376781 2.128071 12 H 1.074212 2.120111 2.708895 3.468093 3.253843 13 H 3.376829 2.128053 1.073956 2.572576 3.410041 14 H 2.708933 2.120119 1.074218 2.417346 3.253861 15 H 3.467939 3.253861 2.417346 1.074218 2.120119 16 H 4.106845 3.410041 2.572576 1.073956 2.128053 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.338697 2.425451 0.000000 9 H 2.106628 3.727062 3.136034 0.000000 10 H 1.074212 2.977679 4.020156 3.047823 0.000000 11 H 1.073960 2.553601 3.727063 2.425452 1.808455 12 H 2.417053 1.808455 3.047823 4.020156 2.191439 13 H 4.106846 4.247574 2.425414 3.727079 4.444435 14 H 3.467938 3.762532 3.047837 4.020178 3.372073 15 H 2.708933 4.444411 4.020178 3.047837 2.562892 16 H 3.376829 4.956108 3.727078 2.425414 3.762543 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.956108 3.762543 0.000000 14 H 4.444410 2.562892 1.808516 0.000000 15 H 3.762532 3.372075 2.977764 2.191469 0.000000 16 H 4.247574 4.444436 2.553698 2.977764 1.808516 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 1.069666 1.206511 -0.178241 2 6 0 1.390097 -0.000011 0.413636 3 6 0 1.069970 -1.206496 -0.178256 4 6 0 -1.069971 -1.206496 -0.178256 5 6 0 -1.390097 -0.000011 0.413636 6 6 0 -1.069666 1.206511 -0.178242 7 1 0 1.276801 2.123783 0.340506 8 1 0 1.568017 -0.000012 1.475188 9 1 0 -1.568017 -0.000011 1.475188 10 1 0 -1.095719 1.281443 -1.249521 11 1 0 -1.276800 2.123783 0.340505 12 1 0 1.095720 1.281443 -1.249520 13 1 0 1.276849 -2.123791 0.340544 14 1 0 1.095734 -1.281448 -1.249547 15 1 0 -1.095735 -1.281449 -1.249546 16 1 0 -1.276849 -2.123790 0.340545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346655 3.7587164 2.3798719 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 228.8263313136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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) = -231.602802304 A.U. after 10 cycles Convg = 0.2513D-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 -0.000001100 -0.000003297 -0.000012158 2 6 0.000099798 -0.000032919 0.000030913 3 6 -0.000146453 0.000012321 0.000013382 4 6 0.000077233 -0.000069388 -0.000104846 5 6 -0.000035359 0.000016451 0.000102335 6 6 -0.000010330 0.000000071 -0.000007263 7 1 0.000035019 -0.000011593 -0.000020442 8 1 -0.000004429 -0.000011539 0.000001756 9 1 -0.000002821 -0.000012129 0.000000906 10 1 0.000022436 0.000024914 -0.000001447 11 1 -0.000035846 0.000014291 0.000017023 12 1 0.000002478 0.000032206 0.000009109 13 1 0.000033330 -0.000009455 -0.000017748 14 1 0.000003767 0.000016091 -0.000016661 15 1 -0.000005718 0.000019557 -0.000011654 16 1 -0.000032005 0.000014418 0.000016794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146453 RMS 0.000040341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076675 RMS 0.000022825 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06755 0.00600 0.01393 0.01424 0.01882 Eigenvalues --- 0.02062 0.04130 0.04590 0.05313 0.05599 Eigenvalues --- 0.06294 0.06468 0.06497 0.06650 0.06932 Eigenvalues --- 0.07743 0.07870 0.08203 0.08287 0.08706 Eigenvalues --- 0.09669 0.09774 0.11590 0.14966 0.14976 Eigenvalues --- 0.15921 0.19268 0.22414 0.36030 0.36030 Eigenvalues --- 0.36033 0.36056 0.36059 0.36059 0.36061 Eigenvalues --- 0.36163 0.36368 0.36444 0.39370 0.39929 Eigenvalues --- 0.41548 0.458631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 D42 1 0.63595 -0.59878 0.12718 0.12717 -0.12073 D4 A16 A10 R5 R10 1 0.12072 -0.11538 -0.11538 -0.11237 -0.11236 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04634 0.12717 0.00009 -0.06755 2 R2 -0.62008 -0.59878 0.00000 0.00600 3 R3 0.00301 -0.00014 0.00003 0.01393 4 R4 0.00250 -0.00086 0.00000 0.01424 5 R5 -0.04633 -0.11237 0.00004 0.01882 6 R6 0.00000 0.00278 0.00000 0.02062 7 R7 0.62031 0.63595 0.00000 0.04130 8 R8 -0.00301 -0.00173 0.00003 0.04590 9 R9 -0.00250 -0.00038 0.00000 0.05313 10 R10 -0.04633 -0.11236 -0.00003 0.05599 11 R11 -0.00250 -0.00038 0.00000 0.06294 12 R12 -0.00301 -0.00173 0.00000 0.06468 13 R13 0.04634 0.12718 -0.00001 0.06497 14 R14 0.00000 0.00278 0.00000 0.06650 15 R15 0.00250 -0.00086 0.00001 0.06932 16 R16 0.00301 -0.00014 0.00003 0.07743 17 A1 0.11785 0.10585 0.00000 0.07870 18 A2 -0.02827 -0.02256 0.00000 0.08203 19 A3 -0.02130 -0.02189 0.00000 0.08287 20 A4 -0.00135 -0.02489 0.00000 0.08706 21 A5 0.00980 0.01938 -0.00004 0.09669 22 A6 -0.01742 -0.00869 0.00001 0.09774 23 A7 0.00000 -0.01008 0.00012 0.11590 24 A8 -0.00649 -0.00300 0.00000 0.14966 25 A9 0.00650 0.00701 0.00000 0.14976 26 A10 -0.11790 -0.11538 0.00000 0.15921 27 A11 0.02822 0.03245 0.00000 0.19268 28 A12 0.02124 0.02346 -0.00006 0.22414 29 A13 0.00139 0.00426 0.00000 0.36030 30 A14 -0.00973 -0.00985 0.00000 0.36030 31 A15 0.01741 0.00775 -0.00001 0.36033 32 A16 -0.11791 -0.11538 -0.00001 0.36056 33 A17 -0.00974 -0.00985 0.00000 0.36059 34 A18 0.00138 0.00426 0.00000 0.36059 35 A19 0.02125 0.02347 0.00000 0.36061 36 A20 0.02823 0.03245 0.00005 0.36163 37 A21 0.01740 0.00775 0.00000 0.36368 38 A22 0.00001 -0.01008 0.00002 0.36444 39 A23 0.00650 0.00701 0.00000 0.39370 40 A24 -0.00649 -0.00299 -0.00007 0.39929 41 A25 0.11785 0.10585 0.00000 0.41548 42 A26 0.00979 0.01937 -0.00006 0.45863 43 A27 -0.00136 -0.02490 0.000001000.00000 44 A28 -0.02129 -0.02189 0.000001000.00000 45 A29 -0.02827 -0.02256 0.000001000.00000 46 A30 -0.01743 -0.00869 0.000001000.00000 47 D1 0.05951 0.07137 0.000001000.00000 48 D2 0.05815 0.08806 0.000001000.00000 49 D3 0.12721 0.10403 0.000001000.00000 50 D4 0.12585 0.12072 0.000001000.00000 51 D5 -0.01542 -0.00759 0.000001000.00000 52 D6 -0.01678 0.00910 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00028 -0.00043 0.000001000.00000 55 D9 0.01552 0.00705 0.000001000.00000 56 D10 -0.01552 -0.00703 0.000001000.00000 57 D11 -0.01580 -0.00747 0.000001000.00000 58 D12 0.00000 0.00001 0.000001000.00000 59 D13 0.00028 0.00044 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.01580 0.00748 0.000001000.00000 62 D16 0.05939 0.04020 0.000001000.00000 63 D17 0.12710 0.10054 0.000001000.00000 64 D18 -0.01552 -0.03261 0.000001000.00000 65 D19 0.05810 0.02147 0.000001000.00000 66 D20 0.12581 0.08181 0.000001000.00000 67 D21 -0.01680 -0.05133 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00027 0.00243 0.000001000.00000 70 D24 0.01553 0.00864 0.000001000.00000 71 D25 -0.01553 -0.00863 0.000001000.00000 72 D26 -0.01580 -0.00620 0.000001000.00000 73 D27 0.00000 0.00001 0.000001000.00000 74 D28 0.00027 -0.00242 0.000001000.00000 75 D29 0.00001 0.00001 0.000001000.00000 76 D30 0.01580 0.00622 0.000001000.00000 77 D31 -0.05939 -0.04020 0.000001000.00000 78 D32 -0.05810 -0.02148 0.000001000.00000 79 D33 0.01552 0.03260 0.000001000.00000 80 D34 0.01682 0.05133 0.000001000.00000 81 D35 -0.12712 -0.10054 0.000001000.00000 82 D36 -0.12582 -0.08182 0.000001000.00000 83 D37 -0.05951 -0.07138 0.000001000.00000 84 D38 0.01541 0.00757 0.000001000.00000 85 D39 -0.12720 -0.10404 0.000001000.00000 86 D40 -0.05815 -0.08806 0.000001000.00000 87 D41 0.01676 -0.00911 0.000001000.00000 88 D42 -0.12584 -0.12073 0.000001000.00000 RFO step: Lambda0=1.270810466D-07 Lambda=-4.09088718D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044169 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 0.00001 0.00000 -0.00026 -0.00026 2.61050 R2 4.04275 -0.00006 0.00000 0.00168 0.00168 4.04443 R3 2.02949 -0.00001 0.00000 -0.00004 -0.00004 2.02945 R4 2.02997 0.00003 0.00000 0.00008 0.00008 2.03005 R5 2.61057 -0.00008 0.00000 -0.00008 -0.00008 2.61050 R6 2.03402 0.00001 0.00000 0.00003 0.00003 2.03405 R7 4.04390 0.00003 0.00000 -0.00024 -0.00024 4.04366 R8 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R9 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R10 2.61057 -0.00008 0.00000 -0.00008 -0.00008 2.61050 R11 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R12 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R13 2.61076 0.00001 0.00000 -0.00026 -0.00026 2.61050 R14 2.03402 0.00001 0.00000 0.00003 0.00003 2.03405 R15 2.02997 0.00003 0.00000 0.00008 0.00008 2.03005 R16 2.02949 -0.00001 0.00000 -0.00004 -0.00004 2.02945 A1 1.80486 0.00000 0.00000 -0.00050 -0.00050 1.80436 A2 2.08774 0.00002 0.00000 0.00023 0.00023 2.08797 A3 2.07435 -0.00001 0.00000 0.00007 0.00007 2.07441 A4 1.76488 -0.00004 0.00000 -0.00064 -0.00064 1.76424 A5 1.59505 0.00003 0.00000 0.00018 0.00018 1.59524 A6 2.00143 0.00000 0.00000 0.00021 0.00021 2.00164 A7 2.12398 -0.00004 0.00000 -0.00018 -0.00018 2.12379 A8 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A9 2.04977 0.00002 0.00000 0.00014 0.00014 2.04990 A10 1.80465 -0.00001 0.00000 -0.00014 -0.00014 1.80452 A11 2.08786 0.00002 0.00000 0.00018 0.00018 2.08805 A12 2.07449 -0.00001 0.00000 -0.00008 -0.00008 2.07441 A13 1.76464 -0.00003 0.00000 -0.00041 -0.00041 1.76423 A14 1.59478 0.00002 0.00000 0.00005 0.00005 1.59483 A15 2.00153 0.00000 0.00000 0.00015 0.00015 2.00168 A16 1.80465 -0.00001 0.00000 -0.00014 -0.00014 1.80452 A17 1.59478 0.00002 0.00000 0.00005 0.00005 1.59483 A18 1.76464 -0.00003 0.00000 -0.00041 -0.00041 1.76423 A19 2.07449 -0.00001 0.00000 -0.00008 -0.00008 2.07441 A20 2.08786 0.00002 0.00000 0.00018 0.00018 2.08805 A21 2.00153 0.00000 0.00000 0.00015 0.00015 2.00168 A22 2.12398 -0.00004 0.00000 -0.00018 -0.00018 2.12379 A23 2.04977 0.00002 0.00000 0.00014 0.00014 2.04990 A24 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A25 1.80486 0.00000 0.00000 -0.00050 -0.00050 1.80436 A26 1.59505 0.00003 0.00000 0.00018 0.00018 1.59524 A27 1.76488 -0.00004 0.00000 -0.00064 -0.00064 1.76424 A28 2.07435 -0.00001 0.00000 0.00007 0.00007 2.07441 A29 2.08774 0.00002 0.00000 0.00023 0.00023 2.08797 A30 2.00143 0.00000 0.00000 0.00021 0.00021 2.00164 D1 1.12938 0.00004 0.00000 0.00067 0.00067 1.13006 D2 -1.63851 0.00003 0.00000 0.00040 0.00040 -1.63810 D3 3.07235 -0.00001 0.00000 -0.00037 -0.00037 3.07198 D4 0.30445 -0.00002 0.00000 -0.00064 -0.00064 0.30381 D5 -0.60193 0.00001 0.00000 0.00073 0.00073 -0.60119 D6 2.91337 0.00000 0.00000 0.00046 0.00046 2.91383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00001 0.00000 -0.00004 -0.00004 -2.09674 D9 2.17083 0.00000 0.00000 -0.00022 -0.00022 2.17061 D10 -2.17083 0.00000 0.00000 0.00022 0.00022 -2.17061 D11 2.01565 0.00000 0.00000 0.00018 0.00018 2.01584 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 -0.00001 0.00000 0.00004 0.00004 2.09674 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01565 0.00000 0.00000 -0.00018 -0.00018 -2.01584 D16 -1.12928 -0.00003 0.00000 -0.00086 -0.00086 -1.13014 D17 -3.07185 0.00001 0.00000 -0.00034 -0.00034 -3.07219 D18 0.60163 -0.00002 0.00000 -0.00091 -0.00091 0.60073 D19 1.63861 -0.00002 0.00000 -0.00059 -0.00059 1.63803 D20 -0.30396 0.00002 0.00000 -0.00007 -0.00007 -0.30403 D21 -2.91366 -0.00001 0.00000 -0.00064 -0.00064 -2.91430 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09674 -0.00001 0.00000 -0.00009 -0.00009 2.09665 D24 -2.17078 0.00000 0.00000 0.00002 0.00002 -2.17075 D25 2.17078 0.00000 0.00000 -0.00002 -0.00002 2.17075 D26 -2.01567 0.00000 0.00000 -0.00012 -0.00012 -2.01578 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09674 0.00001 0.00000 0.00009 0.00009 -2.09665 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 0.00000 0.00000 0.00011 0.00011 2.01578 D31 1.12928 0.00003 0.00000 0.00086 0.00086 1.13014 D32 -1.63861 0.00002 0.00000 0.00059 0.00059 -1.63803 D33 -0.60163 0.00002 0.00000 0.00091 0.00091 -0.60073 D34 2.91366 0.00001 0.00000 0.00064 0.00064 2.91430 D35 3.07185 -0.00001 0.00000 0.00034 0.00034 3.07219 D36 0.30396 -0.00002 0.00000 0.00007 0.00007 0.30403 D37 -1.12939 -0.00004 0.00000 -0.00067 -0.00067 -1.13006 D38 0.60193 -0.00001 0.00000 -0.00073 -0.00073 0.60119 D39 -3.07235 0.00001 0.00000 0.00037 0.00037 -3.07198 D40 1.63851 -0.00003 0.00000 -0.00040 -0.00040 1.63810 D41 -2.91337 0.00000 0.00000 -0.00046 -0.00046 -2.91383 D42 -0.30445 0.00002 0.00000 0.00064 0.00064 -0.30381 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001534 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-1.410093D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1393 4.0385 1.5529 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.074 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3162 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5529 4.0386 -DE/DX = 0.0 ! ! R8 R(3,13) 1.074 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3162 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.411 58.2004 111.3473 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6188 121.8678 109.9746 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8512 121.8229 109.967 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1203 109.408 108.3444 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3898 103.065 109.4064 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6735 116.3091 107.7144 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6948 124.8095 124.8083 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4426 119.6782 115.5052 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4429 115.5044 119.6785 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.399 111.3487 58.2005 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6257 109.9743 121.8679 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8596 109.9685 121.8228 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1064 108.343 109.412 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3743 109.4059 103.0692 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6795 107.7138 116.3091 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.399 111.3473 58.1987 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3743 109.4064 103.0669 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1064 108.3444 109.4077 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8596 109.967 121.8229 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6257 109.9746 121.8678 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6795 107.7144 116.3091 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6948 124.8083 124.8095 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4429 115.5052 119.6782 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4426 119.6785 115.5044 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.411 58.2009 111.3487 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3898 103.0691 109.4059 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.1203 109.4118 108.343 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8512 121.8228 109.9685 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6188 121.8679 109.9743 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6735 116.3091 107.7138 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.709 84.8006 114.6661 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8796 -94.1245 -64.3004 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0325 179.0979 -125.2282 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4439 0.1728 55.8053 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4879 -1.0859 -6.7706 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9236 179.989 174.2629 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.132 -119.5369 -121.7651 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3795 116.1146 121.0636 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3795 -116.1159 -121.0641 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4885 124.347 117.1708 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -0.0015 -0.0005 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1321 119.5399 121.7627 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0028 -0.0024 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4884 -124.3457 -117.1737 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7029 -114.6661 -84.8019 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0039 125.2293 -179.1044 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4711 6.7718 1.0904 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8856 64.2992 94.1244 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4154 -55.8054 -0.178 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9404 -174.2629 -179.9832 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1344 121.7627 119.5388 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3763 -121.0641 -116.116 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3764 121.0636 116.1143 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4893 -117.1737 -124.3469 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -0.0005 -0.0018 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1343 -121.7651 -119.537 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -0.0024 0.0017 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4894 117.1708 124.3469 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7029 114.6661 84.802 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8856 -64.3004 -94.1231 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4711 -6.7706 -1.0859 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9404 174.2629 179.989 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0039 -125.2282 179.0979 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4154 55.8053 0.1728 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.709 -84.802 -114.6686 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4878 1.0904 6.7693 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0325 -179.1044 125.2268 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8796 94.1244 64.2967 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9236 -179.9832 -174.2654 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.444 -0.178 -55.8079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083212 0.067248 -1.562021 2 6 0 -1.941964 -0.382648 -0.263432 3 6 0 -0.947374 0.096977 0.566733 4 6 0 0.852924 -0.560694 -0.384973 5 6 0 0.396968 -1.237087 -1.499881 6 6 0 -0.283426 -0.590234 -2.513456 7 1 0 -2.827146 -0.373952 -2.198649 8 1 0 -2.373648 -1.338059 -0.019738 9 1 0 0.264648 -2.301859 -1.414441 10 1 0 -0.012201 0.420187 -2.757217 11 1 0 -0.678842 -1.158752 -3.334324 12 1 0 -1.855824 1.093683 -1.782609 13 1 0 -0.827358 -0.321834 1.548352 14 1 0 -0.649171 1.125173 0.478234 15 1 0 1.194477 0.451666 -0.496388 16 1 0 1.321027 -1.106665 0.412634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413007 1.381457 0.000000 4 C 3.225004 2.803190 2.139941 0.000000 5 C 2.802935 2.780193 2.803190 1.381457 0.000000 6 C 2.139332 2.802935 3.225004 2.413007 1.381553 7 H 1.073960 2.128070 3.376781 4.106971 3.410013 8 H 2.106628 1.076359 2.106545 3.338931 3.142822 9 H 3.338697 3.142822 3.338932 2.106545 1.076359 10 H 2.417054 3.253843 3.468092 2.708895 2.120111 11 H 2.572234 3.410013 4.106971 3.376781 2.128071 12 H 1.074212 2.120111 2.708895 3.468093 3.253843 13 H 3.376829 2.128053 1.073956 2.572576 3.410041 14 H 2.708933 2.120119 1.074218 2.417346 3.253861 15 H 3.467939 3.253861 2.417346 1.074218 2.120119 16 H 4.106845 3.410041 2.572576 1.073956 2.128053 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.338697 2.425451 0.000000 9 H 2.106628 3.727062 3.136034 0.000000 10 H 1.074212 2.977679 4.020156 3.047823 0.000000 11 H 1.073960 2.553601 3.727063 2.425452 1.808455 12 H 2.417053 1.808455 3.047823 4.020156 2.191439 13 H 4.106846 4.247574 2.425414 3.727079 4.444435 14 H 3.467938 3.762532 3.047837 4.020178 3.372073 15 H 2.708933 4.444411 4.020178 3.047837 2.562892 16 H 3.376829 4.956108 3.727078 2.425414 3.762543 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.956108 3.762543 0.000000 14 H 4.444410 2.562892 1.808516 0.000000 15 H 3.762532 3.372075 2.977764 2.191469 0.000000 16 H 4.247574 4.444436 2.553698 2.977764 1.808516 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 1.069666 1.206511 -0.178241 2 6 0 1.390097 -0.000011 0.413636 3 6 0 1.069970 -1.206496 -0.178256 4 6 0 -1.069971 -1.206496 -0.178256 5 6 0 -1.390097 -0.000011 0.413636 6 6 0 -1.069666 1.206511 -0.178242 7 1 0 1.276801 2.123783 0.340506 8 1 0 1.568017 -0.000012 1.475188 9 1 0 -1.568017 -0.000011 1.475188 10 1 0 -1.095719 1.281443 -1.249521 11 1 0 -1.276800 2.123783 0.340505 12 1 0 1.095720 1.281443 -1.249520 13 1 0 1.276849 -2.123791 0.340544 14 1 0 1.095734 -1.281448 -1.249547 15 1 0 -1.095735 -1.281449 -1.249546 16 1 0 -1.276849 -2.123790 0.340545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346655 3.7587164 2.3798719 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03907 -0.94471 -0.87856 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66469 -0.62736 -0.61208 Alpha occ. eigenvalues -- -0.56346 -0.54062 -0.52289 -0.50442 -0.48519 Alpha occ. eigenvalues -- -0.47658 -0.31360 -0.29210 Alpha virt. eigenvalues -- 0.14555 0.17076 0.26440 0.28745 0.30574 Alpha virt. eigenvalues -- 0.31830 0.34074 0.35699 0.37646 0.38696 Alpha virt. eigenvalues -- 0.38920 0.42534 0.43028 0.48099 0.53546 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84098 0.87188 0.96809 Alpha virt. eigenvalues -- 0.96901 0.98639 1.00491 1.01020 1.07040 Alpha virt. eigenvalues -- 1.08303 1.09486 1.12999 1.16162 1.18664 Alpha virt. eigenvalues -- 1.25679 1.25773 1.31741 1.32584 1.32648 Alpha virt. eigenvalues -- 1.36832 1.37304 1.37345 1.40822 1.41338 Alpha virt. eigenvalues -- 1.43864 1.46665 1.47388 1.61235 1.78579 Alpha virt. eigenvalues -- 1.84845 1.86667 1.97403 2.11018 2.63448 Alpha virt. eigenvalues -- 2.69527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342182 0.439045 -0.105731 -0.019995 -0.033014 0.081393 2 C 0.439045 5.281824 0.439368 -0.032972 -0.085921 -0.033014 3 C -0.105731 0.439368 5.342097 0.080987 -0.032972 -0.019995 4 C -0.019995 -0.032972 0.080987 5.342097 0.439368 -0.105731 5 C -0.033014 -0.085921 -0.032972 0.439368 5.281824 0.439045 6 C 0.081393 -0.033014 -0.019995 -0.105731 0.439045 5.342182 7 H 0.392450 -0.044235 0.003247 0.000120 0.000417 -0.009492 8 H -0.043493 0.407765 -0.043494 0.000473 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000473 -0.043494 0.407765 -0.043493 10 H -0.016338 -0.000075 0.000333 0.000909 -0.054286 0.395164 11 H -0.009492 0.000417 0.000120 0.003247 -0.044235 0.392450 12 H 0.395164 -0.054286 0.000909 0.000333 -0.000075 -0.016338 13 H 0.003246 -0.044239 0.392458 -0.009464 0.000417 0.000120 14 H 0.000908 -0.054287 0.395180 -0.016308 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016308 0.395180 -0.054287 0.000908 16 H 0.000120 0.000417 -0.009464 0.392458 -0.044239 0.003246 7 8 9 10 11 12 1 C 0.392450 -0.043493 0.000474 -0.016338 -0.009492 0.395164 2 C -0.044235 0.407765 -0.000293 -0.000075 0.000417 -0.054286 3 C 0.003247 -0.043494 0.000473 0.000333 0.000120 0.000909 4 C 0.000120 0.000473 -0.043494 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407765 -0.054286 -0.044235 -0.000075 6 C -0.009492 0.000474 -0.043493 0.395164 0.392450 -0.016338 7 H 0.468392 -0.002375 -0.000007 0.000228 -0.000082 -0.023498 8 H -0.002375 0.469806 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469806 0.002375 -0.002375 -0.000006 10 H 0.000228 -0.000006 0.002375 0.477481 -0.023498 -0.001583 11 H -0.000082 -0.000007 -0.002375 -0.023498 0.468392 0.000228 12 H -0.023498 0.002375 -0.000006 -0.001583 0.000228 0.477481 13 H -0.000059 -0.002374 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002375 0.001742 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002374 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044239 -0.054287 -0.000077 0.000417 3 C 0.392458 0.395180 -0.016308 -0.009464 4 C -0.009464 -0.016308 0.395180 0.392458 5 C 0.000417 -0.000077 -0.054287 -0.044239 6 C 0.000120 0.000332 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002374 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002374 10 H -0.000004 -0.000070 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000070 -0.000004 13 H 0.468364 -0.023499 0.000227 -0.000081 14 H -0.023499 0.477456 -0.001582 0.000227 15 H 0.000227 -0.001582 0.477456 -0.023499 16 H -0.000081 0.000227 -0.023499 0.468364 Mulliken atomic charges: 1 1 C -0.427253 2 C -0.219438 3 C -0.427207 4 C -0.427207 5 C -0.219438 6 C -0.427253 7 H 0.214926 8 H 0.208746 9 H 0.208746 10 H 0.217657 11 H 0.214926 12 H 0.217657 13 H 0.214926 14 H 0.217643 15 H 0.217643 16 H 0.214926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005330 2 C -0.010692 3 C 0.005362 4 C 0.005362 5 C -0.010692 6 C 0.005330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8171 YY= -35.7155 ZZ= -36.1457 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9244 YY= 3.1773 ZZ= 2.7471 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0041 ZZZ= -1.4153 XYY= 0.0000 XXY= 0.0033 XXZ= 2.2605 XZZ= 0.0000 YZZ= -0.0008 YYZ= 1.4168 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1931 YYYY= -307.8501 ZZZZ= -89.1195 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0009 XXYY= -116.4634 XXZZ= -75.9972 YYZZ= -68.2308 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288263313136D+02 E-N=-9.959979431789D+02 KE= 2.312132819080D+02 1|1|UNPC-CHWS-LAP65|FTS|RHF|3-21G|C6H10|SL2010|27-Nov-2012|0||# opt=qs t2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.0832 121729,0.0672484574,-1.5620208315|C,-1.9419642129,-0.3826476076,-0.263 4323045|C,-0.9473744898,0.0969766738,0.5667331142|C,0.8529241532,-0.56 06936617,-0.3849727727|C,0.3969680498,-1.2370865196,-1.499880616|C,-0. 2834262469,-0.5902335377,-2.5134557017|H,-2.8271457819,-0.3739524398,- 2.1986485342|H,-2.3736477905,-1.3380593131,-0.0197377042|H,0.264647812 5,-2.3018591599,-1.4144413346|H,-0.0122009495,0.4201868784,-2.75721732 71|H,-0.678841663,-1.1587515899,-3.3343236288|H,-1.8558242106,1.093682 9896,-1.7826090646|H,-0.8273576166,-0.3218336334,1.5483518659|H,-0.649 1707507,1.1251727341,0.4782335685|H,1.1944772025,0.4516664555,-0.49638 76503|H,1.3210272173,-1.1066645761,0.4126341316||Version=EM64W-G09RevC .01|State=1-A|HF=-231.6028023|RMSD=2.513e-009|RMSF=4.034e-005|Dipole=0 .0166014,0.0593909,-0.0096377|Quadrupole=-2.4495646,1.4335254,1.016039 3,1.6688755,2.5450118,-0.8774697|PG=C01 [X(C6H10)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:19:23 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\BOAT_TS_2_SL21010.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0832121729,0.0672484574,-1.5620208315 C,0,-1.9419642129,-0.3826476076,-0.2634323045 C,0,-0.9473744898,0.0969766738,0.5667331142 C,0,0.8529241532,-0.5606936617,-0.3849727727 C,0,0.3969680498,-1.2370865196,-1.499880616 C,0,-0.2834262469,-0.5902335377,-2.5134557017 H,0,-2.8271457819,-0.3739524398,-2.1986485342 H,0,-2.3736477905,-1.3380593131,-0.0197377042 H,0,0.2646478125,-2.3018591599,-1.4144413346 H,0,-0.0122009495,0.4201868784,-2.7572173271 H,0,-0.678841663,-1.1587515899,-3.3343236288 H,0,-1.8558242106,1.0936829896,-1.7826090646 H,0,-0.8273576166,-0.3218336334,1.5483518659 H,0,-0.6491707507,1.1251727341,0.4782335685 H,0,1.1944772025,0.4516664555,-0.4963876503 H,0,1.3210272173,-1.1066645761,0.4126341316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.411 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6188 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8512 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1203 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3898 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6735 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6948 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4426 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4429 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.399 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6257 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8596 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.1064 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3743 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6795 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.399 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3743 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.1064 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8596 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6257 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6795 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6948 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4429 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4426 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.411 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3898 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.1203 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8512 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6188 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6735 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.709 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8796 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0325 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4439 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4879 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9236 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.132 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3795 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3795 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4885 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1321 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4884 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7029 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0039 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4711 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8856 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4154 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9404 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1344 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3763 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3764 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4893 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1343 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4894 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7029 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8856 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4711 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9404 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0039 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4154 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.709 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4878 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0325 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8796 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9236 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083212 0.067248 -1.562021 2 6 0 -1.941964 -0.382648 -0.263432 3 6 0 -0.947374 0.096977 0.566733 4 6 0 0.852924 -0.560694 -0.384973 5 6 0 0.396968 -1.237087 -1.499881 6 6 0 -0.283426 -0.590234 -2.513456 7 1 0 -2.827146 -0.373952 -2.198649 8 1 0 -2.373648 -1.338059 -0.019738 9 1 0 0.264648 -2.301859 -1.414441 10 1 0 -0.012201 0.420187 -2.757217 11 1 0 -0.678842 -1.158752 -3.334324 12 1 0 -1.855824 1.093683 -1.782609 13 1 0 -0.827358 -0.321834 1.548352 14 1 0 -0.649171 1.125173 0.478234 15 1 0 1.194477 0.451666 -0.496388 16 1 0 1.321027 -1.106665 0.412634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.413007 1.381457 0.000000 4 C 3.225004 2.803190 2.139941 0.000000 5 C 2.802935 2.780193 2.803190 1.381457 0.000000 6 C 2.139332 2.802935 3.225004 2.413007 1.381553 7 H 1.073960 2.128070 3.376781 4.106971 3.410013 8 H 2.106628 1.076359 2.106545 3.338931 3.142822 9 H 3.338697 3.142822 3.338932 2.106545 1.076359 10 H 2.417054 3.253843 3.468092 2.708895 2.120111 11 H 2.572234 3.410013 4.106971 3.376781 2.128071 12 H 1.074212 2.120111 2.708895 3.468093 3.253843 13 H 3.376829 2.128053 1.073956 2.572576 3.410041 14 H 2.708933 2.120119 1.074218 2.417346 3.253861 15 H 3.467939 3.253861 2.417346 1.074218 2.120119 16 H 4.106845 3.410041 2.572576 1.073956 2.128053 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.338697 2.425451 0.000000 9 H 2.106628 3.727062 3.136034 0.000000 10 H 1.074212 2.977679 4.020156 3.047823 0.000000 11 H 1.073960 2.553601 3.727063 2.425452 1.808455 12 H 2.417053 1.808455 3.047823 4.020156 2.191439 13 H 4.106846 4.247574 2.425414 3.727079 4.444435 14 H 3.467938 3.762532 3.047837 4.020178 3.372073 15 H 2.708933 4.444411 4.020178 3.047837 2.562892 16 H 3.376829 4.956108 3.727078 2.425414 3.762543 11 12 13 14 15 11 H 0.000000 12 H 2.977678 0.000000 13 H 4.956108 3.762543 0.000000 14 H 4.444410 2.562892 1.808516 0.000000 15 H 3.762532 3.372075 2.977764 2.191469 0.000000 16 H 4.247574 4.444436 2.553698 2.977764 1.808516 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 1.069666 1.206511 -0.178241 2 6 0 1.390097 -0.000011 0.413636 3 6 0 1.069970 -1.206496 -0.178256 4 6 0 -1.069971 -1.206496 -0.178256 5 6 0 -1.390097 -0.000011 0.413636 6 6 0 -1.069666 1.206511 -0.178242 7 1 0 1.276801 2.123783 0.340506 8 1 0 1.568017 -0.000012 1.475188 9 1 0 -1.568017 -0.000011 1.475188 10 1 0 -1.095719 1.281443 -1.249521 11 1 0 -1.276800 2.123783 0.340505 12 1 0 1.095720 1.281443 -1.249520 13 1 0 1.276849 -2.123791 0.340544 14 1 0 1.095734 -1.281448 -1.249547 15 1 0 -1.095735 -1.281449 -1.249546 16 1 0 -1.276849 -2.123790 0.340545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346655 3.7587164 2.3798719 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 228.8263313136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\BOAT_TS_2_SL21010.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) = -231.602802304 A.U. after 1 cycles Convg = 0.2493D-09 -V/T = 2.0017 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= 2.95D+01 4.03D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.19D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.23D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.34D-12 4.79D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-13 1.69D-07. Inverted reduced A of dimension 31 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= 7.60D-02 1.40D-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= 4.27D-03 2.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.93D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09236 -1.03907 -0.94471 -0.87856 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66469 -0.62736 -0.61208 Alpha occ. eigenvalues -- -0.56346 -0.54062 -0.52289 -0.50442 -0.48519 Alpha occ. eigenvalues -- -0.47658 -0.31360 -0.29210 Alpha virt. eigenvalues -- 0.14555 0.17076 0.26440 0.28745 0.30574 Alpha virt. eigenvalues -- 0.31830 0.34074 0.35699 0.37646 0.38696 Alpha virt. eigenvalues -- 0.38920 0.42534 0.43028 0.48099 0.53546 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84098 0.87188 0.96809 Alpha virt. eigenvalues -- 0.96901 0.98639 1.00491 1.01020 1.07040 Alpha virt. eigenvalues -- 1.08303 1.09486 1.12999 1.16162 1.18664 Alpha virt. eigenvalues -- 1.25679 1.25773 1.31741 1.32584 1.32648 Alpha virt. eigenvalues -- 1.36832 1.37304 1.37345 1.40822 1.41338 Alpha virt. eigenvalues -- 1.43864 1.46665 1.47388 1.61235 1.78579 Alpha virt. eigenvalues -- 1.84845 1.86667 1.97403 2.11018 2.63448 Alpha virt. eigenvalues -- 2.69527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342182 0.439045 -0.105731 -0.019995 -0.033014 0.081393 2 C 0.439045 5.281824 0.439368 -0.032972 -0.085921 -0.033014 3 C -0.105731 0.439368 5.342097 0.080987 -0.032972 -0.019995 4 C -0.019995 -0.032972 0.080987 5.342097 0.439368 -0.105731 5 C -0.033014 -0.085921 -0.032972 0.439368 5.281824 0.439045 6 C 0.081393 -0.033014 -0.019995 -0.105731 0.439045 5.342182 7 H 0.392450 -0.044235 0.003247 0.000120 0.000417 -0.009492 8 H -0.043493 0.407765 -0.043494 0.000473 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000473 -0.043494 0.407765 -0.043493 10 H -0.016338 -0.000075 0.000333 0.000909 -0.054286 0.395164 11 H -0.009492 0.000417 0.000120 0.003247 -0.044235 0.392450 12 H 0.395164 -0.054286 0.000909 0.000333 -0.000075 -0.016338 13 H 0.003246 -0.044239 0.392458 -0.009464 0.000417 0.000120 14 H 0.000908 -0.054287 0.395180 -0.016308 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016308 0.395180 -0.054287 0.000908 16 H 0.000120 0.000417 -0.009464 0.392458 -0.044239 0.003246 7 8 9 10 11 12 1 C 0.392450 -0.043493 0.000474 -0.016338 -0.009492 0.395164 2 C -0.044235 0.407765 -0.000293 -0.000075 0.000417 -0.054286 3 C 0.003247 -0.043494 0.000473 0.000333 0.000120 0.000909 4 C 0.000120 0.000473 -0.043494 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407765 -0.054286 -0.044235 -0.000075 6 C -0.009492 0.000474 -0.043493 0.395164 0.392450 -0.016338 7 H 0.468392 -0.002375 -0.000007 0.000228 -0.000082 -0.023498 8 H -0.002375 0.469806 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469806 0.002375 -0.002375 -0.000006 10 H 0.000228 -0.000006 0.002375 0.477481 -0.023498 -0.001583 11 H -0.000082 -0.000007 -0.002375 -0.023498 0.468392 0.000228 12 H -0.023498 0.002375 -0.000006 -0.001583 0.000228 0.477481 13 H -0.000059 -0.002374 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002375 0.001742 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002374 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044239 -0.054287 -0.000077 0.000417 3 C 0.392458 0.395180 -0.016308 -0.009464 4 C -0.009464 -0.016308 0.395180 0.392458 5 C 0.000417 -0.000077 -0.054287 -0.044239 6 C 0.000120 0.000332 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002374 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002374 10 H -0.000004 -0.000070 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000070 -0.000004 13 H 0.468364 -0.023499 0.000227 -0.000081 14 H -0.023499 0.477456 -0.001582 0.000227 15 H 0.000227 -0.001582 0.477456 -0.023499 16 H -0.000081 0.000227 -0.023499 0.468364 Mulliken atomic charges: 1 1 C -0.427253 2 C -0.219438 3 C -0.427207 4 C -0.427207 5 C -0.219438 6 C -0.427253 7 H 0.214926 8 H 0.208746 9 H 0.208746 10 H 0.217657 11 H 0.214926 12 H 0.217657 13 H 0.214926 14 H 0.217643 15 H 0.217643 16 H 0.214926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005330 2 C -0.010692 3 C 0.005362 4 C 0.005362 5 C -0.010692 6 C 0.005330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064608 2 C -0.169080 3 C 0.064446 4 C 0.064446 5 C -0.169080 6 C 0.064608 7 H 0.004853 8 H 0.022885 9 H 0.022885 10 H 0.003630 11 H 0.004853 12 H 0.003630 13 H 0.004958 14 H 0.003700 15 H 0.003700 16 H 0.004958 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073091 2 C -0.146195 3 C 0.073105 4 C 0.073104 5 C -0.146195 6 C 0.073091 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8171 YY= -35.7155 ZZ= -36.1457 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9244 YY= 3.1773 ZZ= 2.7471 XY= 0.0000 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0041 ZZZ= -1.4153 XYY= 0.0000 XXY= 0.0033 XXZ= 2.2605 XZZ= 0.0000 YZZ= -0.0008 YYZ= 1.4168 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1931 YYYY= -307.8501 ZZZZ= -89.1195 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0009 XXYY= -116.4634 XXZZ= -75.9972 YYZZ= -68.2307 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288263313136D+02 E-N=-9.959979431795D+02 KE= 2.312132819078D+02 Exact polarizability: 63.747 0.000 74.233 0.000 0.007 50.327 Approx polarizability: 59.571 0.000 74.149 0.000 0.011 47.587 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 --- -840.2490 -1.9204 -0.0008 -0.0006 -0.0005 0.9896 Low frequencies --- 4.7114 155.1896 381.8848 ****** 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 -- -840.2490 155.1894 381.8848 Red. masses -- 8.4459 2.2245 5.3768 Frc consts -- 3.5133 0.0316 0.4620 IR Inten -- 1.6377 0.0000 0.0592 Raman Activ -- 26.9616 0.1939 41.8201 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.28 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.28 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.28 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.07 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.07 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.07 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.07 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2627 442.0112 459.2611 Red. masses -- 4.5473 2.1408 2.1551 Frc consts -- 0.4186 0.2464 0.2678 IR Inten -- 0.0001 12.3408 0.0033 Raman Activ -- 21.0623 18.0766 1.7593 Depolar (P) -- 0.7500 0.7500 0.1205 Depolar (U) -- 0.8571 0.8571 0.2151 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 -0.01 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.01 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.16 0.04 -0.24 -0.07 -0.09 0.18 0.21 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.16 -0.04 -0.24 0.07 0.09 -0.18 0.21 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 14 1 -0.22 0.17 0.04 -0.23 -0.07 0.09 -0.18 -0.21 0.06 15 1 -0.22 -0.17 -0.04 -0.23 0.07 -0.09 0.18 -0.21 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.5564 494.2161 858.2682 Red. masses -- 1.7177 1.8154 1.4371 Frc consts -- 0.2137 0.2613 0.6237 IR Inten -- 2.6532 0.0424 0.1309 Raman Activ -- 0.7076 8.2495 5.1455 Depolar (P) -- 0.7500 0.1991 0.7292 Depolar (U) -- 0.8571 0.3321 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.04 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 0.09 -0.03 0.05 -0.08 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.09 0.03 -0.05 -0.08 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.14 0.00 0.10 -0.32 0.00 -0.04 -0.23 0.00 0.07 9 1 0.14 0.00 -0.10 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.5929 871.9143 886.0745 Red. masses -- 1.2606 1.4582 1.0884 Frc consts -- 0.5565 0.6532 0.5035 IR Inten -- 15.9654 72.0044 7.4422 Raman Activ -- 1.1260 6.2357 0.6233 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.3064 1085.3249 1105.7143 Red. masses -- 1.2300 1.0421 1.8299 Frc consts -- 0.6979 0.7232 1.3181 IR Inten -- 0.0000 0.0000 2.6371 Raman Activ -- 0.7754 3.8354 7.2164 Depolar (P) -- 0.7500 0.7500 0.0456 Depolar (U) -- 0.8571 0.8571 0.0872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.4118 1131.0482 1160.8379 Red. masses -- 1.0766 1.9137 1.2606 Frc consts -- 0.7949 1.4424 1.0008 IR Inten -- 0.2023 26.4522 0.1563 Raman Activ -- 0.0002 0.1161 19.2691 Depolar (P) -- 0.6671 0.7500 0.3219 Depolar (U) -- 0.8003 0.8571 0.4871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.08 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.08 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5693 1188.1909 1198.3499 Red. masses -- 1.2214 1.2176 1.2363 Frc consts -- 0.9727 1.0128 1.0461 IR Inten -- 31.5466 0.0000 0.0013 Raman Activ -- 2.9737 5.3553 6.9514 Depolar (P) -- 0.7500 0.1466 0.7500 Depolar (U) -- 0.8571 0.2556 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.37 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.6392 1396.6079 1403.0058 Red. masses -- 1.2704 1.4487 2.0922 Frc consts -- 1.1116 1.6648 2.4265 IR Inten -- 20.3346 3.5702 2.0922 Raman Activ -- 3.2494 7.0397 2.6283 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6092 1423.6390 1583.0685 Red. masses -- 1.8745 1.3470 1.3353 Frc consts -- 2.2195 1.6085 1.9716 IR Inten -- 0.1052 0.0000 10.4094 Raman Activ -- 9.9193 8.8024 0.0165 Depolar (P) -- 0.0501 0.7500 0.7482 Depolar (U) -- 0.0954 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.8219 1671.4362 1687.0571 Red. masses -- 1.1983 1.2688 1.4898 Frc consts -- 1.8070 2.0885 2.4982 IR Inten -- 0.0000 0.5835 0.4846 Raman Activ -- 9.3225 3.5514 22.7782 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.03 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.06 0.01 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.06 0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.03 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.11 0.34 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.41 -0.07 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.11 0.34 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.11 -0.41 -0.07 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.04 -0.18 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.08 -0.25 0.04 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.08 -0.25 0.04 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.04 -0.18 31 32 33 A A A Frequencies -- 1687.1812 1747.4516 3302.0551 Red. masses -- 1.2512 2.8531 1.0708 Frc consts -- 2.0985 5.1330 6.8792 IR Inten -- 8.0419 0.0000 0.3644 Raman Activ -- 11.2083 22.0618 20.4856 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 -0.02 -0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 0.07 0.04 0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.00 0.07 0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 -0.02 -0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 -0.01 -0.04 0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 -0.03 0.14 -0.27 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 0.05 -0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 0.05 -0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 -0.04 0.24 0.05 -0.01 0.30 0.08 0.00 -0.01 0.19 11 1 0.03 0.14 -0.27 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.04 0.24 0.05 -0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 0.00 -0.17 -0.38 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.08 -0.38 0.07 0.02 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.08 -0.38 0.07 0.02 0.30 -0.08 0.00 0.01 0.19 16 1 0.00 -0.17 -0.38 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.9387 3307.3596 3309.0924 Red. masses -- 1.0589 1.0815 1.0755 Frc consts -- 6.8063 6.9700 6.9386 IR Inten -- 0.0000 27.4142 31.1520 Raman Activ -- 27.2339 77.4349 2.2829 Depolar (P) -- 0.7500 0.7043 0.7500 Depolar (U) -- 0.8571 0.8265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5502 3324.7019 3379.7071 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8458 6.9326 7.5044 IR Inten -- 31.1310 1.0338 0.0000 Raman Activ -- 0.3054 362.5825 23.4137 Depolar (P) -- 0.7500 0.0783 0.7500 Depolar (U) -- 0.8571 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.31 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8142 3396.8078 3403.6436 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5730 7.6027 IR Inten -- 1.5598 12.4233 40.2459 Raman Activ -- 36.1694 92.1263 97.2820 Depolar (P) -- 0.7500 0.7500 0.6069 Depolar (U) -- 0.8571 0.8571 0.7554 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.98772 480.14828 758.33543 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18039 0.11422 Rotational constants (GHZ): 4.53467 3.75872 2.37987 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.3 (Joules/Mol) 95.30265 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.28 549.45 568.69 635.95 660.77 (Kelvin) 661.20 711.07 1234.86 1245.39 1254.49 1274.86 1411.88 1561.54 1590.87 1610.58 1627.32 1670.18 1672.68 1709.54 1724.16 1753.35 2009.40 2018.61 2039.62 2048.30 2277.68 2301.78 2404.82 2427.30 2427.47 2514.19 4750.91 4752.19 4758.55 4761.04 4773.21 4783.50 4862.64 4868.55 4887.24 4897.08 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.599 8.943 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.817 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257594D-56 -56.589065 -130.301137 Total V=0 0.185430D+14 13.268179 30.551111 Vib (Bot) 0.646753D-69 -69.189262 -159.314162 Vib (Bot) 1 0.130460D+01 0.115478 0.265898 Vib (Bot) 2 0.472831D+00 -0.325294 -0.749017 Vib (Bot) 3 0.452490D+00 -0.344391 -0.792991 Vib (Bot) 4 0.390474D+00 -0.408407 -0.940393 Vib (Bot) 5 0.370578D+00 -0.431121 -0.992692 Vib (Bot) 6 0.370249D+00 -0.431506 -0.993579 Vib (Bot) 7 0.334256D+00 -0.475920 -1.095847 Vib (V=0) 0.465567D+01 0.667982 1.538086 Vib (V=0) 1 0.189714D+01 0.278098 0.640345 Vib (V=0) 2 0.118816D+01 0.074876 0.172409 Vib (V=0) 3 0.117435D+01 0.069797 0.160714 Vib (V=0) 4 0.113441D+01 0.054768 0.126109 Vib (V=0) 5 0.112236D+01 0.050131 0.115431 Vib (V=0) 6 0.112216D+01 0.050055 0.115256 Vib (V=0) 7 0.110144D+01 0.041960 0.096616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136270D+06 5.134400 11.822392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001100 -0.000003295 -0.000012157 2 6 0.000099798 -0.000032917 0.000030912 3 6 -0.000146453 0.000012323 0.000013382 4 6 0.000077233 -0.000069386 -0.000104847 5 6 -0.000035359 0.000016453 0.000102334 6 6 -0.000010328 0.000000072 -0.000007263 7 1 0.000035018 -0.000011594 -0.000020443 8 1 -0.000004430 -0.000011540 0.000001757 9 1 -0.000002820 -0.000012131 0.000000906 10 1 0.000022435 0.000024912 -0.000001446 11 1 -0.000035846 0.000014291 0.000017023 12 1 0.000002478 0.000032204 0.000009109 13 1 0.000033330 -0.000009455 -0.000017747 14 1 0.000003766 0.000016089 -0.000016661 15 1 -0.000005719 0.000019555 -0.000011654 16 1 -0.000032005 0.000014418 0.000016794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146453 RMS 0.000040341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076675 RMS 0.000022825 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 --- -0.07808 0.00294 0.00915 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03760 0.03993 Eigenvalues --- 0.04924 0.04997 0.05488 0.05885 0.06445 Eigenvalues --- 0.06456 0.06624 0.06646 0.06913 0.07540 Eigenvalues --- 0.08515 0.08747 0.10161 0.13080 0.13198 Eigenvalues --- 0.14247 0.16303 0.22095 0.38556 0.38614 Eigenvalues --- 0.38965 0.39091 0.39278 0.39610 0.39765 Eigenvalues --- 0.39800 0.39880 0.40187 0.40264 0.48008 Eigenvalues --- 0.48497 0.57754 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 -0.55534 0.55509 0.15007 0.15007 -0.14996 R10 D6 D41 D34 D21 1 -0.14996 -0.11754 0.11754 0.11749 -0.11749 Angle between quadratic step and forces= 62.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047701 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 0.00001 0.00000 -0.00021 -0.00021 2.61055 R2 4.04275 -0.00006 0.00000 0.00123 0.00123 4.04398 R3 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 R4 2.02997 0.00003 0.00000 0.00007 0.00007 2.03003 R5 2.61057 -0.00008 0.00000 -0.00002 -0.00002 2.61055 R6 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R7 4.04390 0.00003 0.00000 0.00008 0.00008 4.04398 R8 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R9 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R10 2.61057 -0.00008 0.00000 -0.00002 -0.00002 2.61055 R11 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R12 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R13 2.61076 0.00001 0.00000 -0.00021 -0.00021 2.61055 R14 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R15 2.02997 0.00003 0.00000 0.00007 0.00007 2.03003 R16 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 A1 1.80486 0.00000 0.00000 -0.00045 -0.00045 1.80442 A2 2.08774 0.00002 0.00000 0.00036 0.00036 2.08810 A3 2.07435 -0.00001 0.00000 0.00004 0.00004 2.07439 A4 1.76488 -0.00004 0.00000 -0.00082 -0.00082 1.76406 A5 1.59505 0.00003 0.00000 0.00007 0.00007 1.59512 A6 2.00143 0.00000 0.00000 0.00022 0.00022 2.00165 A7 2.12398 -0.00004 0.00000 -0.00019 -0.00019 2.12379 A8 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A9 2.04977 0.00002 0.00000 0.00013 0.00013 2.04989 A10 1.80465 -0.00001 0.00000 -0.00024 -0.00024 1.80442 A11 2.08786 0.00002 0.00000 0.00024 0.00024 2.08810 A12 2.07449 -0.00001 0.00000 -0.00011 -0.00011 2.07439 A13 1.76464 -0.00003 0.00000 -0.00058 -0.00058 1.76406 A14 1.59478 0.00002 0.00000 0.00034 0.00034 1.59512 A15 2.00153 0.00000 0.00000 0.00012 0.00012 2.00165 A16 1.80465 -0.00001 0.00000 -0.00024 -0.00024 1.80442 A17 1.59478 0.00002 0.00000 0.00034 0.00034 1.59512 A18 1.76464 -0.00003 0.00000 -0.00058 -0.00058 1.76406 A19 2.07449 -0.00001 0.00000 -0.00011 -0.00011 2.07439 A20 2.08786 0.00002 0.00000 0.00024 0.00024 2.08810 A21 2.00153 0.00000 0.00000 0.00012 0.00012 2.00165 A22 2.12398 -0.00004 0.00000 -0.00019 -0.00019 2.12379 A23 2.04977 0.00002 0.00000 0.00013 0.00013 2.04989 A24 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A25 1.80486 0.00000 0.00000 -0.00045 -0.00045 1.80442 A26 1.59505 0.00003 0.00000 0.00007 0.00007 1.59512 A27 1.76488 -0.00004 0.00000 -0.00082 -0.00082 1.76406 A28 2.07435 -0.00001 0.00000 0.00004 0.00004 2.07439 A29 2.08774 0.00002 0.00000 0.00036 0.00036 2.08810 A30 2.00143 0.00000 0.00000 0.00022 0.00022 2.00165 D1 1.12938 0.00004 0.00000 0.00076 0.00076 1.13015 D2 -1.63851 0.00003 0.00000 0.00050 0.00050 -1.63801 D3 3.07235 -0.00001 0.00000 -0.00040 -0.00040 3.07194 D4 0.30445 -0.00002 0.00000 -0.00066 -0.00066 0.30379 D5 -0.60193 0.00001 0.00000 0.00093 0.00093 -0.60100 D6 2.91337 0.00000 0.00000 0.00067 0.00067 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00001 0.00000 0.00001 0.00001 -2.09669 D9 2.17083 0.00000 0.00000 -0.00013 -0.00013 2.17070 D10 -2.17083 0.00000 0.00000 0.00013 0.00013 -2.17070 D11 2.01565 0.00000 0.00000 0.00014 0.00014 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 -0.00001 0.00000 -0.00001 -0.00001 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01565 0.00000 0.00000 -0.00014 -0.00014 -2.01580 D16 -1.12928 -0.00003 0.00000 -0.00087 -0.00087 -1.13015 D17 -3.07185 0.00001 0.00000 -0.00009 -0.00009 -3.07194 D18 0.60163 -0.00002 0.00000 -0.00064 -0.00064 0.60100 D19 1.63861 -0.00002 0.00000 -0.00061 -0.00061 1.63801 D20 -0.30396 0.00002 0.00000 0.00017 0.00017 -0.30379 D21 -2.91366 -0.00001 0.00000 -0.00038 -0.00038 -2.91403 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09674 -0.00001 0.00000 -0.00005 -0.00005 2.09669 D24 -2.17078 0.00000 0.00000 0.00008 0.00008 -2.17070 D25 2.17078 0.00000 0.00000 -0.00008 -0.00008 2.17070 D26 -2.01567 0.00000 0.00000 -0.00013 -0.00013 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09674 0.00001 0.00000 0.00005 0.00005 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01567 0.00000 0.00000 0.00013 0.00013 2.01580 D31 1.12928 0.00003 0.00000 0.00087 0.00087 1.13015 D32 -1.63861 0.00002 0.00000 0.00061 0.00061 -1.63801 D33 -0.60163 0.00002 0.00000 0.00064 0.00064 -0.60100 D34 2.91366 0.00001 0.00000 0.00038 0.00038 2.91403 D35 3.07185 -0.00001 0.00000 0.00009 0.00009 3.07194 D36 0.30396 -0.00002 0.00000 -0.00017 -0.00017 0.30379 D37 -1.12939 -0.00004 0.00000 -0.00076 -0.00076 -1.13015 D38 0.60193 -0.00001 0.00000 -0.00093 -0.00093 0.60100 D39 -3.07235 0.00001 0.00000 0.00040 0.00040 -3.07194 D40 1.63851 -0.00003 0.00000 -0.00050 -0.00050 1.63801 D41 -2.91337 0.00000 0.00000 -0.00067 -0.00067 -2.91404 D42 -0.30445 0.00002 0.00000 0.00066 0.00066 -0.30379 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-1.868477D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1393 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.074 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.074 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.411 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6188 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8512 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1203 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3898 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6948 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4426 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4429 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.399 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6257 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8596 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1064 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3743 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6795 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.399 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3743 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1064 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8596 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6257 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6795 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6948 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4429 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4426 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.411 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3898 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.1203 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8512 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6188 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6735 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.709 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8796 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0325 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4439 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4879 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9236 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.132 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3795 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3795 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4885 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1321 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4884 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7029 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0039 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4711 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8856 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4154 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9404 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1344 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3763 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3764 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4893 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1343 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4894 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7029 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8856 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4711 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9404 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0039 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4154 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.709 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4878 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0325 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8796 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9236 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP65|Freq|RHF|3-21G|C6H10|SL2010|27-Nov-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-2.0832121729,0.0672484574,-1.5620208315|C,-1.9419642129 ,-0.3826476076,-0.2634323045|C,-0.9473744898,0.0969766738,0.5667331142 |C,0.8529241532,-0.5606936617,-0.3849727727|C,0.3969680498,-1.23708651 96,-1.499880616|C,-0.2834262469,-0.5902335377,-2.5134557017|H,-2.82714 57819,-0.3739524398,-2.1986485342|H,-2.3736477905,-1.3380593131,-0.019 7377042|H,0.2646478125,-2.3018591599,-1.4144413346|H,-0.0122009495,0.4 201868784,-2.7572173271|H,-0.678841663,-1.1587515899,-3.3343236288|H,- 1.8558242106,1.0936829896,-1.7826090646|H,-0.8273576166,-0.3218336334, 1.5483518659|H,-0.6491707507,1.1251727341,0.4782335685|H,1.1944772025, 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,0.00010485,0.00003536,-0.00001645,-0.00010233,0.00001033,-0.00000007, 0.00000726,-0.00003502,0.00001159,0.00002044,0.00000443,0.00001154,-0. 00000176,0.00000282,0.00001213,-0.00000091,-0.00002244,-0.00002491,0.0 0000145,0.00003585,-0.00001429,-0.00001702,-0.00000248,-0.00003220,-0. 00000911,-0.00003333,0.00000945,0.00001775,-0.00000377,-0.00001609,0.0 0001666,0.00000572,-0.00001956,0.00001165,0.00003200,-0.00001442,-0.00 001679|||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:19:39 2012.