Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2 \Boat2_TS_opt+frq_3-21.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95624 0.21895 0.14653 C 1.8702 -0.45418 -0.16909 C 0.54387 0.16975 -0.5274 C -0.54387 -0.16975 0.5274 C -1.8702 0.45418 0.16909 C -2.95624 -0.21895 -0.14653 H 3.87296 -0.27455 0.40775 H 1.89026 -1.53091 -0.16536 H -1.89026 1.53091 0.16536 H -2.97488 -1.29341 -0.15382 H -3.87296 0.27455 -0.40775 H 2.97488 1.29341 0.15382 H 0.21005 -0.19759 -1.49283 H 0.64951 1.24674 -0.60256 H -0.64951 -1.24674 0.60256 H -0.21005 0.19759 1.49283 ----- boat2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 -0.16975 0.5274 C -1.8702 0.45418 0.16909 C -2.95624 -0.21895 -0.14653 C 2.95624 0.21895 0.14653 C 1.8702 -0.45418 -0.16909 C 0.54387 0.16975 -0.5274 H -0.21005 0.19759 1.49283 H -1.89026 1.53091 0.16536 H 1.89026 -1.53091 -0.16536 H 0.64951 1.24674 -0.60256 H 0.21005 -0.19759 -1.49283 H -0.64951 -1.24674 0.60256 H -3.87296 0.27455 -0.40775 H -2.97488 -1.29341 -0.15382 H 2.97488 1.29341 0.15382 H 3.87296 -0.27455 0.40775 Iteration 1 RMS(Cart)= 0.13468434 RMS(Int)= 0.86294800 Iteration 2 RMS(Cart)= 0.12572348 RMS(Int)= 0.81460819 Iteration 3 RMS(Cart)= 0.10732229 RMS(Int)= 0.77387996 Iteration 4 RMS(Cart)= 0.08816359 RMS(Int)= 0.74292087 Iteration 5 RMS(Cart)= 0.07077591 RMS(Int)= 0.71865508 Iteration 6 RMS(Cart)= 0.06488729 RMS(Int)= 0.69923510 Iteration 7 RMS(Cart)= 0.06065187 RMS(Int)= 0.68403296 Iteration 8 RMS(Cart)= 0.05474548 RMS(Int)= 0.67111996 Iteration 9 RMS(Cart)= 0.05137743 RMS(Int)= 0.66100109 Iteration 10 RMS(Cart)= 0.04858075 RMS(Int)= 0.65389415 Iteration 11 RMS(Cart)= 0.04544812 RMS(Int)= 0.64948767 Iteration 12 RMS(Cart)= 0.04221936 RMS(Int)= 0.64743336 Iteration 13 RMS(Cart)= 0.03937031 RMS(Int)= 0.64733715 Iteration 14 RMS(Cart)= 0.03693053 RMS(Int)= 0.64612370 Iteration 15 RMS(Cart)= 0.04914100 RMS(Int)= 0.62536831 Iteration 16 RMS(Cart)= 0.03150686 RMS(Int)= 0.61641318 Iteration 17 RMS(Cart)= 0.03056734 RMS(Int)= 0.61180491 Iteration 18 RMS(Cart)= 0.01087176 RMS(Int)= 0.60972024 Iteration 19 RMS(Cart)= 0.00223265 RMS(Int)= 0.60877258 Iteration 20 RMS(Cart)= 0.00090503 RMS(Int)= 0.60831936 Iteration 21 RMS(Cart)= 0.00040185 RMS(Int)= 0.60809926 Iteration 22 RMS(Cart)= 0.00018790 RMS(Int)= 0.60799161 Iteration 23 RMS(Cart)= 0.00009024 RMS(Int)= 0.60793878 Iteration 24 RMS(Cart)= 0.00004391 RMS(Int)= 0.60791280 Iteration 25 RMS(Cart)= 0.00002151 RMS(Int)= 0.60790002 Iteration 26 RMS(Cart)= 0.00001057 RMS(Int)= 0.60789372 Iteration 27 RMS(Cart)= 0.00000520 RMS(Int)= 0.60789062 Iteration 28 RMS(Cart)= 0.00000256 RMS(Int)= 0.60788909 Iteration 29 RMS(Cart)= 0.00000126 RMS(Int)= 0.60788834 Iteration 30 RMS(Cart)= 0.00000062 RMS(Int)= 0.60788797 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.60788778 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.60788769 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.60788765 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.60788763 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.60788762 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.60788761 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60788761 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60788761 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60788761 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6462 0.1822 0.1591 0.8735 2 11.2173 7.0930 -4.1415 -4.1243 0.9959 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6462 -0.1822 -0.2052 1.1265 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 7.0930 4.1415 4.1587 1.0041 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6462 -0.1822 -0.2052 1.1265 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6462 0.1822 0.1591 0.8735 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5126 1.0021 0.7154 0.4895 0.6843 18 2.1270 1.9256 -0.1038 -0.2014 1.9403 19 2.1262 2.2759 -0.1035 0.1497 -1.4459 20 2.5477 2.2649 -0.3284 -0.2828 0.8613 21 1.6623 1.7298 0.1237 0.0675 0.5457 22 2.0300 2.0436 -0.0750 0.0136 -0.1810 23 2.1783 2.1453 0.0000 -0.0329 24 2.0888 2.0599 -0.0364 -0.0289 0.7927 25 2.0160 2.0599 0.0364 0.0440 1.2073 26 1.9434 1.0021 -0.7154 -0.9413 1.3157 27 1.9194 1.9256 0.1038 0.0062 0.0597 28 1.9192 2.2759 0.1035 0.3567 3.4459 29 1.8910 2.2649 0.3284 0.3739 1.1387 30 1.9096 1.7298 -0.1237 -0.1798 1.4543 31 1.8800 2.0436 0.0750 0.1636 2.1810 32 1.9434 1.0021 -0.7154 -0.9413 1.3157 33 1.9096 1.7298 -0.1237 -0.1798 1.4543 34 1.8910 2.2649 0.3284 0.3739 1.1387 35 1.9192 2.2759 0.1035 0.3567 3.4459 36 1.9194 1.9256 0.1038 0.0062 0.0597 37 1.8800 2.0436 0.0750 0.1636 2.1810 38 2.1783 2.1453 0.0000 -0.0329 39 2.0160 2.0599 0.0364 0.0440 1.2073 40 2.0888 2.0599 -0.0364 -0.0289 0.7927 41 0.5126 1.0021 0.7154 0.4895 0.6843 42 1.6623 1.7298 0.1237 0.0675 0.5457 43 2.5477 2.2649 -0.3284 -0.2828 0.8613 44 2.1262 2.2759 -0.1035 0.1497 -1.4459 45 2.1270 1.9256 -0.1038 -0.2014 1.9403 46 2.0300 2.0436 -0.0750 0.0136 -0.1810 47 0.4684 1.1006 0.7665 0.6322 0.8248 48 -2.6543 -1.8341 0.7661 0.8203 1.0707 49 3.1260 -3.0018 -2.6558 -6.1279 2.3073 50 0.0033 0.3467 0.4854 0.3433 0.7073 51 -0.0191 -0.1684 -0.0496 -0.1493 3.0129 52 3.1414 -3.1031 -0.0499 -6.2445 125.0876 53 3.1416 3.1416 0.0000 0.0000 54 0.4111 0.8278 0.3027 0.4167 1.3766 55 -2.3575 -1.5663 0.6644 0.7912 1.1908 56 2.3575 1.5663 -0.6644 -0.7912 1.1908 57 -0.3729 -0.7475 -0.3618 -0.3746 1.0354 58 3.1416 3.1416 0.0000 0.0000 59 -0.4111 -0.8278 -0.3027 -0.4167 1.3766 60 3.1416 -3.1416 0.0000 -6.2832 61 0.3729 0.7475 0.3618 0.3746 1.0354 62 -2.0013 -1.1006 0.7665 0.9007 1.1752 63 2.1856 3.0018 -2.6558 0.8162 -0.3073 64 0.1182 0.1684 -0.0496 0.0502 -1.0129 65 1.1221 1.8341 0.7661 0.7120 0.9293 66 -0.9742 -0.3467 0.4854 0.6275 1.2927 67 -3.0416 3.1031 -0.0499 6.1447 -123.0876 68 3.1416 3.1416 0.0000 0.0000 69 -1.0165 -0.8278 0.3027 0.1887 0.6234 70 1.0287 1.5663 0.6644 0.5377 0.8092 71 -1.0287 -1.5663 -0.6644 -0.5377 0.8092 72 1.0965 0.7475 -0.3618 -0.3490 0.9646 73 3.1416 3.1416 0.0000 0.0000 74 1.0165 0.8278 -0.3027 -0.1887 0.6234 75 3.1416 3.1416 0.0000 0.0000 76 -1.0965 -0.7475 0.3618 0.3490 0.9646 77 2.0013 1.1006 -0.7665 -0.9007 1.1752 78 -1.1221 -1.8341 -0.7661 -0.7120 0.9293 79 -0.1182 -0.1684 0.0496 -0.0502 -1.0129 80 3.0416 -3.1031 0.0499 -6.1447 -123.0876 81 -2.1856 -3.0018 2.6558 -0.8162 -0.3073 82 0.9742 0.3467 -0.4854 -0.6275 1.2927 83 -0.4684 -1.1006 -0.7665 -0.6322 0.8248 84 0.0191 0.1684 0.0496 0.1493 3.0129 85 -3.1260 3.0018 2.6558 6.1279 2.3073 86 2.6543 1.8341 -0.7661 -0.8203 1.0707 87 -3.1414 3.1031 0.0499 6.2445 125.0876 88 -0.0033 -0.3467 -0.4854 -0.3433 0.7073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4003 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7534 5.9359 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4003 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7534 1.5528 5.9359 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) 1.4003 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4003 1.3161 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) 57.4155 29.3677 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.328 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.3979 121.8227 109.9611 estimate D2E/DX2 ! ! A4 A(6,1,7) 129.7672 145.9728 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.1085 95.2423 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 117.0875 116.3095 107.7151 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.918 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.0256 119.6796 115.5066 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.0256 115.5066 119.6796 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.4155 111.3488 29.3677 estimate D2E/DX2 ! ! A11 A(2,3,13) 110.328 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.3979 109.9611 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 129.7672 108.3445 145.9728 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.1085 109.4122 95.2423 estimate D2E/DX2 ! ! A15 A(13,3,14) 117.0875 107.7151 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.4155 111.3488 29.3677 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.1085 109.4122 95.2423 estimate D2E/DX2 ! ! A18 A(3,4,16) 129.7672 108.3445 145.9728 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.3979 109.9611 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 110.328 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 117.0875 107.7151 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.918 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.0256 115.5066 119.6796 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.0256 119.6796 115.5066 estimate D2E/DX2 ! ! A25 A(1,6,5) 57.4155 29.3677 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.1085 95.2423 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 129.7672 145.9728 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.3979 121.8227 109.9611 estimate D2E/DX2 ! ! A29 A(5,6,11) 110.328 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 117.0875 116.3095 107.7151 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 63.0608 26.8372 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -105.084 -152.081 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -171.9933 179.1081 -125.2258 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 19.862 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -9.6489 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.7936 179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 47.4285 23.5562 58.2398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.7431 -135.0765 -58.9374 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.7431 135.0765 58.9374 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -42.8284 -21.3673 -62.8227 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -47.4285 -23.5562 -58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 42.8284 21.3673 62.8227 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -63.0608 -114.6688 -26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 171.9933 125.2258 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.6489 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 105.084 64.2899 152.081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -19.862 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 177.7936 -174.2691 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -47.4285 -58.2398 -23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.7431 58.9374 135.0765 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.7431 -58.9374 -135.0765 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 42.8284 62.8227 21.3673 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 47.4285 58.2398 23.5562 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -42.8284 -62.8227 -21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 63.0608 114.6688 26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -105.084 -64.2899 -152.081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.6489 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -177.7936 174.2691 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -171.9933 -125.2258 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 19.862 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.0608 -26.8372 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 9.6489 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 171.9933 -179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 105.084 152.081 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.7936 -179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -19.862 -0.1899 -55.8156 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 1.851127 0.203013 0.232750 2 6 0 1.297052 -0.438119 -0.882096 3 6 0 0.470711 0.216562 -1.803771 4 6 0 -0.470711 -0.216562 1.803771 5 6 0 -1.297052 0.438119 0.882096 6 6 0 -1.851127 -0.203013 -0.232750 7 1 0 2.560510 -0.445484 0.724159 8 1 0 1.355836 -1.512409 -0.929089 9 1 0 -1.355836 1.512409 0.929089 10 1 0 -1.876380 -1.249499 -0.497321 11 1 0 -2.560510 0.445484 -0.724159 12 1 0 1.876380 1.249499 0.497321 13 1 0 0.273008 -0.423031 -2.650582 14 1 0 0.240784 1.265553 -1.915666 15 1 0 -0.240784 -1.265553 1.915666 16 1 0 -0.273008 0.423031 2.650582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400332 0.000000 3 C 2.460315 1.400332 0.000000 4 C 2.834623 3.223035 3.753430 0.000000 5 C 3.223035 3.257229 3.223035 1.400332 0.000000 6 C 3.753430 3.223035 2.834623 2.460315 1.400332 7 H 1.079470 2.043633 3.346042 3.225875 3.960617 8 H 2.130224 1.076923 2.130224 3.533273 3.758026 9 H 3.533273 3.758026 3.533273 2.130224 1.076923 10 H 4.066584 3.298039 3.060226 2.887540 2.255319 11 H 4.520731 3.960617 3.225875 3.346042 2.043633 12 H 1.079708 2.255319 2.887540 3.060226 3.298039 13 H 3.346042 2.043633 1.079470 4.520731 3.960617 14 H 2.887540 2.255319 1.079708 4.066584 3.298039 15 H 3.060226 3.298039 4.066584 1.079708 2.255319 16 H 3.225875 3.960617 4.520731 1.079470 2.043633 6 7 8 9 10 6 C 0.000000 7 H 4.520731 0.000000 8 H 3.533273 2.307119 0.000000 9 H 2.130224 4.383276 4.467159 0.000000 10 H 1.079708 4.671664 3.271508 3.151785 0.000000 11 H 1.079470 5.395952 4.383276 2.307119 1.841863 12 H 4.066584 1.841863 3.151785 3.271508 4.617089 13 H 3.225875 4.077015 2.307119 4.383276 3.152690 14 H 3.060226 3.908638 3.151785 3.271508 3.580443 15 H 2.887540 3.152690 3.271508 3.151785 2.915122 16 H 3.346042 3.534721 4.383276 2.307119 3.908638 11 12 13 14 15 11 H 0.000000 12 H 4.671664 0.000000 13 H 3.534721 3.908638 0.000000 14 H 3.152690 2.915122 1.841863 0.000000 15 H 3.908638 3.580443 4.671664 4.617089 0.000000 16 H 4.077015 3.152690 5.395952 4.671664 1.841863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316610 1.381495 1.230157 2 6 0 0.316610 1.597543 0.000000 3 6 0 -0.316610 1.381495 -1.230157 4 6 0 0.316610 -1.381495 1.230157 5 6 0 -0.316610 -1.597543 0.000000 6 6 0 0.316610 -1.381495 -1.230157 7 1 0 0.301677 1.741423 2.038507 8 1 0 1.382006 1.754690 0.000000 9 1 0 -1.382006 -1.754690 0.000000 10 1 0 1.351506 -1.174021 -1.457561 11 1 0 -0.301677 -1.741423 -2.038507 12 1 0 -1.351506 1.174021 1.457561 13 1 0 0.301677 1.741423 -2.038507 14 1 0 -1.351506 1.174021 -1.457561 15 1 0 1.351506 -1.174021 1.457561 16 1 0 -0.301677 -1.741423 2.038507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3446283 2.5831297 1.8361932 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0694786035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.540316646 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17708 -11.17671 -11.17638 -11.17619 -11.17060 Alpha occ. eigenvalues -- -11.17043 -1.06112 -1.04475 -0.91325 -0.89460 Alpha occ. eigenvalues -- -0.74829 -0.74784 -0.63580 -0.63257 -0.61028 Alpha occ. eigenvalues -- -0.60286 -0.51518 -0.51325 -0.50161 -0.49637 Alpha occ. eigenvalues -- -0.44077 -0.34478 -0.22528 Alpha virt. eigenvalues -- 0.05907 0.20197 0.26003 0.28220 0.28311 Alpha virt. eigenvalues -- 0.31005 0.32459 0.32867 0.34362 0.37175 Alpha virt. eigenvalues -- 0.38552 0.40380 0.42502 0.51226 0.51988 Alpha virt. eigenvalues -- 0.57783 0.58086 0.85805 0.87414 0.92728 Alpha virt. eigenvalues -- 0.93835 0.95512 1.00749 1.02007 1.02490 Alpha virt. eigenvalues -- 1.05110 1.06923 1.10264 1.12054 1.13843 Alpha virt. eigenvalues -- 1.18216 1.26477 1.29489 1.30559 1.32843 Alpha virt. eigenvalues -- 1.33521 1.34768 1.38697 1.39327 1.40860 Alpha virt. eigenvalues -- 1.41036 1.47832 1.57985 1.58223 1.63882 Alpha virt. eigenvalues -- 1.71682 1.79295 1.83668 2.01680 2.15630 Alpha virt. eigenvalues -- 2.15971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264883 0.435847 -0.097296 0.074761 -0.006487 -0.006947 2 C 0.435847 5.193323 0.435847 -0.006487 -0.013629 -0.006487 3 C -0.097296 0.435847 5.264883 -0.006947 -0.006487 0.074761 4 C 0.074761 -0.006487 -0.006947 5.264883 0.435847 -0.097296 5 C -0.006487 -0.013629 -0.006487 0.435847 5.193323 0.435847 6 C -0.006947 -0.006487 0.074761 -0.097296 0.435847 5.264883 7 H 0.386184 -0.065104 0.003844 -0.000124 0.000038 0.000005 8 H -0.040392 0.411571 -0.040392 0.000116 0.000059 0.000116 9 H 0.000116 0.000059 0.000116 -0.040392 0.411571 -0.040392 10 H 0.000038 0.000022 -0.000767 -0.000153 -0.031133 0.390160 11 H 0.000005 0.000038 -0.000124 0.003844 -0.065104 0.386184 12 H 0.390160 -0.031133 -0.000153 -0.000767 0.000022 0.000038 13 H 0.003844 -0.065104 0.386184 0.000005 0.000038 -0.000124 14 H -0.000153 -0.031133 0.390160 0.000038 0.000022 -0.000767 15 H -0.000767 0.000022 0.000038 0.390160 -0.031133 -0.000153 16 H -0.000124 0.000038 0.000005 0.386184 -0.065104 0.003844 7 8 9 10 11 12 1 C 0.386184 -0.040392 0.000116 0.000038 0.000005 0.390160 2 C -0.065104 0.411571 0.000059 0.000022 0.000038 -0.031133 3 C 0.003844 -0.040392 0.000116 -0.000767 -0.000124 -0.000153 4 C -0.000124 0.000116 -0.040392 -0.000153 0.003844 -0.000767 5 C 0.000038 0.000059 0.411571 -0.031133 -0.065104 0.000022 6 C 0.000005 0.000116 -0.040392 0.390160 0.386184 0.000038 7 H 0.502249 -0.002877 0.000000 0.000000 0.000000 -0.023389 8 H -0.002877 0.446332 0.000003 0.000085 0.000000 0.001347 9 H 0.000000 0.000003 0.446332 0.001347 -0.002877 0.000085 10 H 0.000000 0.000085 0.001347 0.442476 -0.023389 0.000001 11 H 0.000000 0.000000 -0.002877 -0.023389 0.502249 0.000000 12 H -0.023389 0.001347 0.000085 0.000001 0.000000 0.442476 13 H -0.000119 -0.002877 0.000000 0.000071 -0.000007 0.000002 14 H 0.000002 0.001347 0.000085 0.000009 0.000071 0.000674 15 H 0.000071 0.000085 0.001347 0.000674 0.000002 0.000009 16 H -0.000007 0.000000 -0.002877 0.000002 -0.000119 0.000071 13 14 15 16 1 C 0.003844 -0.000153 -0.000767 -0.000124 2 C -0.065104 -0.031133 0.000022 0.000038 3 C 0.386184 0.390160 0.000038 0.000005 4 C 0.000005 0.000038 0.390160 0.386184 5 C 0.000038 0.000022 -0.031133 -0.065104 6 C -0.000124 -0.000767 -0.000153 0.003844 7 H -0.000119 0.000002 0.000071 -0.000007 8 H -0.002877 0.001347 0.000085 0.000000 9 H 0.000000 0.000085 0.001347 -0.002877 10 H 0.000071 0.000009 0.000674 0.000002 11 H -0.000007 0.000071 0.000002 -0.000119 12 H 0.000002 0.000674 0.000009 0.000071 13 H 0.502249 -0.023389 0.000000 0.000000 14 H -0.023389 0.442476 0.000001 0.000000 15 H 0.000000 0.000001 0.442476 -0.023389 16 H 0.000000 0.000000 -0.023389 0.502249 Mulliken charges: 1 1 C -0.403673 2 C -0.257692 3 C -0.403673 4 C -0.403673 5 C -0.257692 6 C -0.403673 7 H 0.199225 8 H 0.225477 9 H 0.225477 10 H 0.220556 11 H 0.199225 12 H 0.220556 13 H 0.199225 14 H 0.220556 15 H 0.220556 16 H 0.199225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016108 2 C -0.032215 3 C 0.016108 4 C 0.016108 5 C -0.032215 6 C 0.016108 Electronic spatial extent (au): = 716.5971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9272 YY= -42.7932 ZZ= -37.0667 XY= 1.8390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3352 YY= -4.5308 ZZ= 1.1957 XY= 1.8390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.1010 YYYY= -618.5335 ZZZZ= -336.0402 XXXY= 11.5782 XXXZ= 0.0000 YYYX= 27.4730 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.3066 XXZZ= -65.9761 YYZZ= -140.0026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.3629 N-N= 2.120694786035D+02 E-N=-9.618419699656D+02 KE= 2.305743450342D+02 Symmetry AG KE= 7.471528543629D+01 Symmetry BG KE= 3.936876821381D+01 Symmetry AU KE= 4.113616978143D+01 Symmetry BU KE= 7.535412160269D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007271646 -0.041402919 0.002360759 2 6 -0.021033908 0.063988647 0.014683145 3 6 -0.005142039 -0.041423821 0.005502559 4 6 0.005142039 0.041423821 -0.005502559 5 6 0.021033908 -0.063988647 -0.014683145 6 6 0.007271646 0.041402919 -0.002360759 7 1 -0.002201225 0.010228249 0.014008575 8 1 0.008332288 0.004576015 -0.005617434 9 1 -0.008332288 -0.004576015 0.005617434 10 1 0.004688807 0.006637563 0.012987053 11 1 0.002201225 -0.010228249 -0.014008575 12 1 -0.004688807 -0.006637563 -0.012987053 13 1 -0.013764034 0.010341741 -0.003049982 14 1 0.010285348 -0.006784538 0.009104248 15 1 -0.010285348 0.006784538 -0.009104248 16 1 0.013764034 -0.010341741 0.003049982 ------------------------------------------------------------------- Cartesian Forces: Max 0.063988647 RMS 0.019896199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028534257 RMS 0.009761638 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 --- 0.00478 0.01034 0.01073 0.01865 0.02110 Eigenvalues --- 0.02114 0.02481 0.02485 0.02489 0.02489 Eigenvalues --- 0.02901 0.03074 0.03469 0.03714 0.06660 Eigenvalues --- 0.06752 0.10237 0.10400 0.10456 0.10984 Eigenvalues --- 0.11597 0.11823 0.13017 0.13261 0.15626 Eigenvalues --- 0.15665 0.17190 0.21467 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.41509 0.43286 Eigenvalues --- 0.45566 0.455661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D25 D24 D9 1 0.24149 0.24149 0.22822 0.22822 0.22822 D10 D26 D15 D30 D11 1 0.22822 0.22455 0.22455 0.22455 0.22455 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03975 -0.03975 0.00000 0.01865 2 R2 -0.65291 0.65291 -0.01876 0.01034 3 R3 0.00171 -0.00171 0.00000 0.01073 4 R4 0.00143 -0.00143 0.00000 0.00478 5 R5 -0.03975 0.03975 -0.00588 0.02110 6 R6 0.00000 0.00000 0.00000 0.02114 7 R7 0.65291 -0.65291 0.00000 0.02481 8 R8 -0.00171 0.00171 0.00000 0.02485 9 R9 -0.00143 0.00143 0.00000 0.02489 10 R10 -0.03975 0.03975 -0.00396 0.02489 11 R11 -0.00143 0.00143 -0.00639 0.02901 12 R12 -0.00171 0.00171 0.00000 0.03074 13 R13 0.03975 -0.03975 0.00000 0.03469 14 R14 0.00000 0.00000 0.00000 0.03714 15 R15 0.00143 -0.00143 0.01921 0.06660 16 R16 0.00171 -0.00171 0.00000 0.06752 17 A1 0.08388 -0.08388 0.00000 0.10237 18 A2 -0.00009 0.00009 0.00000 0.10400 19 A3 -0.00532 0.00532 0.00520 0.10456 20 A4 -0.01933 0.01933 0.00000 0.10984 21 A5 -0.00360 0.00360 0.00000 0.11597 22 A6 -0.01146 0.01146 0.00000 0.11823 23 A7 0.00000 0.00000 -0.01717 0.13017 24 A8 0.00179 -0.00179 0.00000 0.13261 25 A9 -0.00179 0.00179 0.00000 0.15626 26 A10 -0.08388 0.08388 0.00000 0.15665 27 A11 0.00009 -0.00009 0.00000 0.17190 28 A12 0.00532 -0.00532 0.02883 0.21467 29 A13 0.01933 -0.01933 0.00000 0.36029 30 A14 0.00360 -0.00360 -0.00353 0.36030 31 A15 0.01146 -0.01146 -0.00421 0.36030 32 A16 -0.08388 0.08388 -0.00802 0.36030 33 A17 0.00360 -0.00360 0.00000 0.36058 34 A18 0.01933 -0.01933 -0.00072 0.36058 35 A19 0.00532 -0.00532 -0.00028 0.36058 36 A20 0.00009 -0.00009 -0.00093 0.36058 37 A21 0.01146 -0.01146 -0.00078 0.36369 38 A22 0.00000 0.00000 -0.00262 0.36369 39 A23 -0.00179 0.00179 -0.00528 0.41509 40 A24 0.00179 -0.00179 0.00000 0.43286 41 A25 0.08388 -0.08388 0.00000 0.45566 42 A26 -0.00360 0.00360 0.00000 0.45566 43 A27 -0.01933 0.01933 0.000001000.00000 44 A28 -0.00532 0.00532 0.000001000.00000 45 A29 -0.00009 0.00009 0.000001000.00000 46 A30 -0.01146 0.01146 0.000001000.00000 47 D1 0.07564 -0.07564 0.000001000.00000 48 D2 0.07584 -0.07584 0.000001000.00000 49 D3 0.05320 -0.05320 0.000001000.00000 50 D4 0.05340 -0.05340 0.000001000.00000 51 D5 -0.01496 0.01496 0.000001000.00000 52 D6 -0.01476 0.01476 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03500 -0.03500 0.000001000.00000 55 D9 0.08171 -0.08171 0.000001000.00000 56 D10 -0.08171 0.08171 0.000001000.00000 57 D11 -0.04671 0.04671 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03500 0.03500 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04671 -0.04671 0.000001000.00000 62 D16 0.07564 -0.07564 0.000001000.00000 63 D17 0.05320 -0.05320 0.000001000.00000 64 D18 -0.01496 0.01496 0.000001000.00000 65 D19 0.07584 -0.07584 0.000001000.00000 66 D20 0.05340 -0.05340 0.000001000.00000 67 D21 -0.01476 0.01476 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03500 -0.03500 0.000001000.00000 70 D24 0.08171 -0.08171 0.000001000.00000 71 D25 -0.08171 0.08171 0.000001000.00000 72 D26 -0.04671 0.04671 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03500 0.03500 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04671 -0.04671 0.000001000.00000 77 D31 -0.07564 0.07564 0.000001000.00000 78 D32 -0.07584 0.07584 0.000001000.00000 79 D33 0.01496 -0.01496 0.000001000.00000 80 D34 0.01476 -0.01476 0.000001000.00000 81 D35 -0.05320 0.05320 0.000001000.00000 82 D36 -0.05340 0.05340 0.000001000.00000 83 D37 -0.07564 0.07564 0.000001000.00000 84 D38 0.01496 -0.01496 0.000001000.00000 85 D39 -0.05320 0.05320 0.000001000.00000 86 D40 -0.07584 0.07584 0.000001000.00000 87 D41 0.01476 -0.01476 0.000001000.00000 88 D42 -0.05340 0.05340 0.000001000.00000 RFO step: Lambda0=1.865115993D-02 Lambda=-2.26756793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.06515635 RMS(Int)= 0.00061859 Iteration 2 RMS(Cart)= 0.00088052 RMS(Int)= 0.00031176 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00031176 ClnCor: largest displacement from symmetrization is 2.16D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R2 7.09295 -0.02834 0.00000 -0.19683 -0.19642 6.89654 R3 2.03990 -0.00121 0.00000 -0.00080 -0.00080 2.03911 R4 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R5 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R6 2.03509 -0.00386 0.00000 -0.00252 -0.00252 2.03257 R7 7.09295 -0.02834 0.00000 -0.19687 -0.19642 6.89654 R8 2.03990 -0.00121 0.00000 -0.00080 -0.00080 2.03911 R9 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R10 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R11 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R12 2.03990 -0.00121 0.00000 -0.00080 -0.00080 2.03911 R13 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R14 2.03509 -0.00386 0.00000 -0.00252 -0.00252 2.03257 R15 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R16 2.03990 -0.00121 0.00000 -0.00080 -0.00080 2.03911 A1 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A2 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A3 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24670 A4 2.26487 0.00559 0.00000 0.00409 0.00446 2.26933 A5 1.72977 -0.00303 0.00000 -0.00726 -0.00728 1.72249 A6 2.04356 -0.00125 0.00000 -0.00200 -0.00214 2.04142 A7 2.14532 0.02853 0.00000 0.02199 0.02134 2.16667 A8 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A9 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A10 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A11 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A12 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24670 A13 2.26487 0.00559 0.00000 0.00409 0.00446 2.26933 A14 1.72977 -0.00303 0.00000 -0.00726 -0.00728 1.72249 A15 2.04356 -0.00125 0.00000 -0.00200 -0.00214 2.04142 A16 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A17 1.72977 -0.00303 0.00000 -0.00726 -0.00728 1.72249 A18 2.26487 0.00559 0.00000 0.00409 0.00446 2.26933 A19 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24670 A20 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A21 2.04356 -0.00125 0.00000 -0.00200 -0.00214 2.04142 A22 2.14532 0.02853 0.00000 0.02199 0.02134 2.16667 A23 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A24 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A25 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A26 1.72977 -0.00303 0.00000 -0.00726 -0.00728 1.72249 A27 2.26487 0.00559 0.00000 0.00409 0.00446 2.26933 A28 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24670 A29 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A30 2.04356 -0.00125 0.00000 -0.00200 -0.00214 2.04142 D1 1.10062 -0.00216 0.00000 -0.02443 -0.02462 1.07600 D2 -1.83406 -0.00403 0.00000 -0.01707 -0.01701 -1.85107 D3 -3.00185 -0.00418 0.00000 -0.03834 -0.03876 -3.04061 D4 0.34666 -0.00605 0.00000 -0.03098 -0.03115 0.31551 D5 -0.16840 0.00141 0.00000 -0.01753 -0.01764 -0.18605 D6 -3.10308 -0.00046 0.00000 -0.01017 -0.01003 -3.11312 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.82778 0.01130 0.00000 0.02330 0.02314 0.85092 D9 -1.56631 0.01134 0.00000 0.03227 0.03194 -1.53437 D10 1.56631 -0.01134 0.00000 -0.03227 -0.03194 1.53437 D11 -0.74750 -0.00004 0.00000 -0.00896 -0.00880 -0.75630 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82778 -0.01130 0.00000 -0.02330 -0.02314 -0.85092 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.74750 0.00004 0.00000 0.00896 0.00880 0.75630 D16 -1.10062 0.00216 0.00000 0.02442 0.02462 -1.07600 D17 3.00185 0.00418 0.00000 0.03833 0.03876 3.04061 D18 0.16840 -0.00141 0.00000 0.01753 0.01764 0.18605 D19 1.83406 0.00403 0.00000 0.01707 0.01701 1.85107 D20 -0.34666 0.00605 0.00000 0.03097 0.03115 -0.31551 D21 3.10308 0.00046 0.00000 0.01017 0.01003 3.11312 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82778 -0.01130 0.00000 -0.02331 -0.02314 -0.85092 D24 1.56631 -0.01134 0.00000 -0.03227 -0.03194 1.53437 D25 -1.56631 0.01134 0.00000 0.03227 0.03194 -1.53437 D26 0.74750 0.00004 0.00000 0.00897 0.00880 0.75630 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82778 0.01130 0.00000 0.02331 0.02314 0.85092 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.74750 -0.00004 0.00000 -0.00897 -0.00880 -0.75630 D31 1.10062 -0.00216 0.00000 -0.02442 -0.02462 1.07600 D32 -1.83406 -0.00403 0.00000 -0.01707 -0.01701 -1.85107 D33 -0.16840 0.00141 0.00000 -0.01753 -0.01764 -0.18605 D34 -3.10308 -0.00046 0.00000 -0.01017 -0.01003 -3.11312 D35 -3.00185 -0.00418 0.00000 -0.03833 -0.03876 -3.04061 D36 0.34666 -0.00605 0.00000 -0.03097 -0.03115 0.31551 D37 -1.10062 0.00216 0.00000 0.02443 0.02462 -1.07600 D38 0.16840 -0.00141 0.00000 0.01753 0.01764 0.18605 D39 3.00185 0.00418 0.00000 0.03834 0.03876 3.04061 D40 1.83406 0.00403 0.00000 0.01707 0.01701 1.85107 D41 3.10308 0.00046 0.00000 0.01017 0.01003 3.11312 D42 -0.34666 0.00605 0.00000 0.03098 0.03115 -0.31551 Item Value Threshold Converged? Maximum Force 0.028534 0.000450 NO RMS Force 0.009762 0.000300 NO Maximum Displacement 0.189669 0.001800 NO RMS Displacement 0.065562 0.001200 NO Predicted change in Energy=-2.119342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793163 0.193795 0.276957 2 6 0 1.242936 -0.430101 -0.845361 3 6 0 0.408123 0.207389 -1.766387 4 6 0 -0.408123 -0.207389 1.766387 5 6 0 -1.242936 0.430101 0.845361 6 6 0 -1.793163 -0.193795 -0.276957 7 1 0 2.486974 -0.443662 0.802904 8 1 0 1.310234 -1.502287 -0.898111 9 1 0 -1.310234 1.502287 0.898111 10 1 0 -1.807016 -1.240746 -0.526309 11 1 0 -2.486974 0.443662 -0.802904 12 1 0 1.807016 1.240746 0.526309 13 1 0 0.172640 -0.420946 -2.611423 14 1 0 0.188112 1.256636 -1.862052 15 1 0 -0.188112 -1.256636 1.862052 16 1 0 -0.172640 0.420946 2.611423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396995 0.000000 3 C 2.468557 1.396995 0.000000 4 C 2.687938 3.097874 3.649491 0.000000 5 C 3.097874 3.126988 3.097874 1.396995 0.000000 6 C 3.649491 3.097874 2.687938 2.468557 1.396995 7 H 1.079048 2.065089 3.368493 3.060345 3.831122 8 H 2.119127 1.075591 2.119127 3.424771 3.645887 9 H 3.424771 3.645887 3.424771 2.119127 1.075591 10 H 3.957832 3.171931 2.922623 2.877704 2.234143 11 H 4.421324 3.831122 3.060345 3.368493 2.065089 12 H 1.076325 2.234143 2.877704 2.922623 3.171931 13 H 3.368493 2.065089 1.079048 4.421324 3.831122 14 H 2.877704 2.234143 1.076325 3.957832 3.171931 15 H 2.922623 3.171931 3.957832 1.076325 2.234143 16 H 3.060345 3.831122 4.421324 1.079048 2.065089 6 7 8 9 10 6 C 0.000000 7 H 4.421324 0.000000 8 H 3.424771 2.323544 0.000000 9 H 2.119127 4.267853 4.372726 0.000000 10 H 1.076325 4.565140 3.150220 3.130494 0.000000 11 H 1.079048 5.301521 4.267853 2.323544 1.837410 12 H 3.957832 1.837410 3.130494 3.150220 4.508551 13 H 3.060345 4.124838 2.323544 4.267853 2.989784 14 H 2.922623 3.908679 3.130494 3.150220 3.464341 15 H 2.877704 2.989784 3.150220 3.130494 2.885373 16 H 3.368493 3.330441 4.267853 2.323544 3.908679 11 12 13 14 15 11 H 0.000000 12 H 4.565140 0.000000 13 H 3.330441 3.908679 0.000000 14 H 2.989784 2.885373 1.837410 0.000000 15 H 3.908679 3.464341 4.565140 4.508551 0.000000 16 H 4.124838 2.989784 5.301521 4.565140 1.837410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.343969 1.234279 2 6 0 0.649646 1.422137 0.000000 3 6 0 0.000000 1.343969 -1.234279 4 6 0 0.000000 -1.343969 1.234279 5 6 0 -0.649646 -1.422137 0.000000 6 6 0 0.000000 -1.343969 -1.234279 7 1 0 0.667490 1.525587 2.062419 8 1 0 1.722571 1.346452 0.000000 9 1 0 -1.722571 -1.346452 0.000000 10 1 0 1.055545 -1.373405 -1.442686 11 1 0 -0.667490 -1.525587 -2.062419 12 1 0 -1.055545 1.373405 1.442686 13 1 0 0.667490 1.525587 -2.062419 14 1 0 -1.055545 1.373405 -1.442686 15 1 0 1.055545 -1.373405 1.442686 16 1 0 -0.667490 -1.525587 2.062419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3382472 2.8347837 1.9504383 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5390733089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.65D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993534 0.000000 0.000000 0.113535 Ang= 13.04 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.561931017 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.013453204 -0.035813447 0.003152657 2 6 -0.014486339 0.051385413 0.010161153 3 6 -0.008132670 -0.035865670 0.011002016 4 6 0.008132670 0.035865670 -0.011002016 5 6 0.014486339 -0.051385413 -0.010161153 6 6 0.013453204 0.035813447 -0.003152657 7 1 -0.002353822 0.008802608 0.009811775 8 1 0.007676507 0.002658175 -0.005185684 9 1 -0.007676507 -0.002658175 0.005185684 10 1 0.002747250 0.004025900 0.011098084 11 1 0.002353822 -0.008802608 -0.009811775 12 1 -0.002747250 -0.004025900 -0.011098084 13 1 -0.009931151 0.008876981 -0.001367023 14 1 0.009266053 -0.004143814 0.006625086 15 1 -0.009266053 0.004143814 -0.006625086 16 1 0.009931151 -0.008876981 0.001367023 ------------------------------------------------------------------- Cartesian Forces: Max 0.051385413 RMS 0.016640753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027521648 RMS 0.007975446 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 --- -0.00350 0.00490 0.01037 0.01826 0.02090 Eigenvalues --- 0.02115 0.02467 0.02467 0.02474 0.02669 Eigenvalues --- 0.03032 0.03162 0.03433 0.03685 0.06692 Eigenvalues --- 0.06710 0.10178 0.10287 0.10294 0.11197 Eigenvalues --- 0.11603 0.12021 0.13048 0.13383 0.15629 Eigenvalues --- 0.15659 0.17332 0.21593 0.36029 0.36030 Eigenvalues --- 0.36030 0.36040 0.36058 0.36058 0.36058 Eigenvalues --- 0.36082 0.36369 0.36379 0.41178 0.43249 Eigenvalues --- 0.45566 0.455661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D31 D16 1 0.63786 0.63786 0.11630 0.11630 -0.11630 D37 D5 D18 D33 D38 1 -0.11630 0.10901 -0.10901 0.10901 -0.10901 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03935 -0.03935 0.00000 0.01826 2 R2 -0.65430 0.65430 0.00000 0.00490 3 R3 0.00172 -0.00172 0.00000 0.01037 4 R4 0.00143 -0.00143 -0.01848 -0.00350 5 R5 -0.03935 0.03935 -0.00266 0.02090 6 R6 0.00000 0.00000 0.00000 0.02115 7 R7 0.65430 -0.65430 0.00000 0.02467 8 R8 -0.00172 0.00172 0.00000 0.02467 9 R9 -0.00143 0.00143 0.00000 0.02474 10 R10 -0.03935 0.03935 0.00153 0.02669 11 R11 -0.00143 0.00143 0.00000 0.03032 12 R12 -0.00172 0.00172 -0.00684 0.03162 13 R13 0.03935 -0.03935 0.00000 0.03433 14 R14 0.00000 0.00000 0.00000 0.03685 15 R15 0.00143 -0.00143 0.00000 0.06692 16 R16 0.00172 -0.00172 0.01565 0.06710 17 A1 0.08186 -0.08186 0.00000 0.10178 18 A2 0.00137 -0.00137 0.00000 0.10287 19 A3 -0.00473 0.00473 0.00427 0.10294 20 A4 -0.01987 0.01987 0.00000 0.11197 21 A5 -0.00176 0.00176 0.00000 0.11603 22 A6 -0.01217 0.01217 0.00000 0.12021 23 A7 0.00000 0.00000 -0.01319 0.13048 24 A8 0.00190 -0.00190 0.00000 0.13383 25 A9 -0.00190 0.00190 0.00000 0.15629 26 A10 -0.08186 0.08186 0.00000 0.15659 27 A11 -0.00137 0.00137 0.00000 0.17332 28 A12 0.00473 -0.00473 0.02211 0.21593 29 A13 0.01987 -0.01987 0.00000 0.36029 30 A14 0.00176 -0.00176 0.00000 0.36030 31 A15 0.01217 -0.01217 0.00000 0.36030 32 A16 -0.08186 0.08186 -0.00493 0.36040 33 A17 0.00176 -0.00176 0.00000 0.36058 34 A18 0.01987 -0.01987 0.00000 0.36058 35 A19 0.00473 -0.00473 0.00000 0.36058 36 A20 -0.00137 0.00137 -0.00511 0.36082 37 A21 0.01217 -0.01217 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00230 0.36379 39 A23 -0.00190 0.00190 -0.00444 0.41178 40 A24 0.00190 -0.00190 0.00000 0.43249 41 A25 0.08186 -0.08186 0.00000 0.45566 42 A26 -0.00176 0.00176 0.00000 0.45566 43 A27 -0.01987 0.01987 0.000001000.00000 44 A28 -0.00473 0.00473 0.000001000.00000 45 A29 0.00137 -0.00137 0.000001000.00000 46 A30 -0.01217 0.01217 0.000001000.00000 47 D1 0.07424 -0.07424 0.000001000.00000 48 D2 0.07445 -0.07445 0.000001000.00000 49 D3 0.05318 -0.05318 0.000001000.00000 50 D4 0.05339 -0.05339 0.000001000.00000 51 D5 -0.01385 0.01385 0.000001000.00000 52 D6 -0.01364 0.01364 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03606 -0.03606 0.000001000.00000 55 D9 0.08149 -0.08149 0.000001000.00000 56 D10 -0.08149 0.08149 0.000001000.00000 57 D11 -0.04543 0.04543 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03606 0.03606 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04543 -0.04543 0.000001000.00000 62 D16 0.07424 -0.07424 0.000001000.00000 63 D17 0.05318 -0.05318 0.000001000.00000 64 D18 -0.01385 0.01385 0.000001000.00000 65 D19 0.07445 -0.07445 0.000001000.00000 66 D20 0.05339 -0.05339 0.000001000.00000 67 D21 -0.01364 0.01364 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03606 -0.03606 0.000001000.00000 70 D24 0.08149 -0.08149 0.000001000.00000 71 D25 -0.08149 0.08149 0.000001000.00000 72 D26 -0.04543 0.04543 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03606 0.03606 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04543 -0.04543 0.000001000.00000 77 D31 -0.07424 0.07424 0.000001000.00000 78 D32 -0.07445 0.07445 0.000001000.00000 79 D33 0.01385 -0.01385 0.000001000.00000 80 D34 0.01364 -0.01364 0.000001000.00000 81 D35 -0.05318 0.05318 0.000001000.00000 82 D36 -0.05339 0.05339 0.000001000.00000 83 D37 -0.07424 0.07424 0.000001000.00000 84 D38 0.01385 -0.01385 0.000001000.00000 85 D39 -0.05318 0.05318 0.000001000.00000 86 D40 -0.07445 0.07445 0.000001000.00000 87 D41 0.01364 -0.01364 0.000001000.00000 88 D42 -0.05339 0.05339 0.000001000.00000 RFO step: Lambda0=1.826235153D-02 Lambda=-2.39461134D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.05696064 RMS(Int)= 0.00126553 Iteration 2 RMS(Cart)= 0.00211219 RMS(Int)= 0.00030576 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00030576 ClnCor: largest displacement from symmetrization is 1.29D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63994 -0.00466 0.00000 -0.00584 -0.00642 2.63351 R2 6.89654 -0.02752 0.00000 -0.20591 -0.20546 6.69108 R3 2.03911 -0.00193 0.00000 -0.00336 -0.00336 2.03574 R4 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R5 2.63994 -0.00466 0.00000 -0.00585 -0.00642 2.63351 R6 2.03257 -0.00192 0.00000 0.00155 0.00155 2.03412 R7 6.89654 -0.02752 0.00000 -0.20589 -0.20546 6.69108 R8 2.03911 -0.00193 0.00000 -0.00336 -0.00336 2.03574 R9 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R10 2.63994 -0.00466 0.00000 -0.00585 -0.00642 2.63351 R11 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R12 2.03911 -0.00193 0.00000 -0.00336 -0.00336 2.03574 R13 2.63994 -0.00466 0.00000 -0.00584 -0.00642 2.63351 R14 2.03257 -0.00192 0.00000 0.00155 0.00155 2.03412 R15 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R16 2.03911 -0.00193 0.00000 -0.00336 -0.00336 2.03574 A1 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A2 1.96167 0.01304 0.00000 0.01759 0.01796 1.97963 A3 2.24670 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A4 2.26933 0.00533 0.00000 0.01434 0.01453 2.28386 A5 1.72249 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A6 2.04142 -0.00085 0.00000 0.00145 0.00126 2.04268 A7 2.16667 0.02098 0.00000 0.00654 0.00581 2.17248 A8 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A9 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A10 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A11 1.96167 0.01304 0.00000 0.01759 0.01796 1.97963 A12 2.24670 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A13 2.26933 0.00533 0.00000 0.01434 0.01453 2.28386 A14 1.72249 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A15 2.04142 -0.00085 0.00000 0.00145 0.00126 2.04268 A16 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A17 1.72249 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A18 2.26933 0.00533 0.00000 0.01434 0.01453 2.28386 A19 2.24670 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A20 1.96167 0.01304 0.00000 0.01759 0.01796 1.97963 A21 2.04142 -0.00085 0.00000 0.00145 0.00126 2.04268 A22 2.16667 0.02098 0.00000 0.00654 0.00581 2.17248 A23 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A24 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A25 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A26 1.72249 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A27 2.26933 0.00533 0.00000 0.01434 0.01453 2.28386 A28 2.24670 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A29 1.96167 0.01304 0.00000 0.01759 0.01796 1.97963 A30 2.04142 -0.00085 0.00000 0.00145 0.00126 2.04268 D1 1.07600 -0.00274 0.00000 -0.03235 -0.03266 1.04333 D2 -1.85107 -0.00376 0.00000 -0.01917 -0.01923 -1.87030 D3 -3.04061 -0.00361 0.00000 -0.02504 -0.02542 -3.06603 D4 0.31551 -0.00463 0.00000 -0.01187 -0.01199 0.30352 D5 -0.18605 -0.00008 0.00000 -0.03004 -0.03010 -0.21615 D6 -3.11312 -0.00109 0.00000 -0.01687 -0.01667 -3.12979 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.85092 0.00903 0.00000 0.01726 0.01717 0.86810 D9 -1.53437 0.00854 0.00000 0.00427 0.00395 -1.53042 D10 1.53437 -0.00854 0.00000 -0.00427 -0.00395 1.53042 D11 -0.75630 0.00050 0.00000 0.01299 0.01322 -0.74308 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.85092 -0.00903 0.00000 -0.01726 -0.01717 -0.86810 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75630 -0.00050 0.00000 -0.01299 -0.01322 0.74308 D16 -1.07600 0.00274 0.00000 0.03235 0.03266 -1.04333 D17 3.04061 0.00361 0.00000 0.02505 0.02542 3.06603 D18 0.18605 0.00008 0.00000 0.03004 0.03010 0.21615 D19 1.85107 0.00376 0.00000 0.01918 0.01923 1.87030 D20 -0.31551 0.00463 0.00000 0.01187 0.01199 -0.30352 D21 3.11312 0.00109 0.00000 0.01687 0.01667 3.12979 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.85092 -0.00903 0.00000 -0.01726 -0.01717 -0.86810 D24 1.53437 -0.00854 0.00000 -0.00427 -0.00395 1.53042 D25 -1.53437 0.00854 0.00000 0.00427 0.00395 -1.53042 D26 0.75630 -0.00050 0.00000 -0.01299 -0.01322 0.74308 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.85092 0.00903 0.00000 0.01726 0.01717 0.86810 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75630 0.00050 0.00000 0.01299 0.01322 -0.74308 D31 1.07600 -0.00274 0.00000 -0.03235 -0.03266 1.04333 D32 -1.85107 -0.00376 0.00000 -0.01918 -0.01923 -1.87030 D33 -0.18605 -0.00008 0.00000 -0.03004 -0.03010 -0.21615 D34 -3.11312 -0.00109 0.00000 -0.01687 -0.01667 -3.12979 D35 -3.04061 -0.00361 0.00000 -0.02505 -0.02542 -3.06603 D36 0.31551 -0.00463 0.00000 -0.01187 -0.01199 0.30352 D37 -1.07600 0.00274 0.00000 0.03235 0.03266 -1.04333 D38 0.18605 0.00008 0.00000 0.03004 0.03010 0.21615 D39 3.04061 0.00361 0.00000 0.02504 0.02542 3.06603 D40 1.85107 0.00376 0.00000 0.01917 0.01923 1.87030 D41 3.11312 0.00109 0.00000 0.01687 0.01667 3.12979 D42 -0.31551 0.00463 0.00000 0.01187 0.01199 -0.30352 Item Value Threshold Converged? Maximum Force 0.027522 0.000450 NO RMS Force 0.007975 0.000300 NO Maximum Displacement 0.145237 0.001800 NO RMS Displacement 0.058876 0.001200 NO Predicted change in Energy=-1.655853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731907 0.184981 0.317077 2 6 0 1.193149 -0.429761 -0.811612 3 6 0 0.348113 0.198564 -1.724427 4 6 0 -0.348113 -0.198564 1.724427 5 6 0 -1.193149 0.429761 0.811612 6 6 0 -1.731907 -0.184981 -0.317077 7 1 0 2.420040 -0.442186 0.858966 8 1 0 1.270146 -1.501776 -0.870935 9 1 0 -1.270146 1.501776 0.870935 10 1 0 -1.738831 -1.234946 -0.551317 11 1 0 -2.420040 0.442186 -0.858966 12 1 0 1.738831 1.234946 0.551317 13 1 0 0.095783 -0.419373 -2.569999 14 1 0 0.139592 1.250643 -1.808032 15 1 0 -0.139592 -1.250643 1.808032 16 1 0 -0.095783 0.419373 2.569999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393595 0.000000 3 C 2.466335 1.393595 0.000000 4 C 2.540516 2.976648 3.540767 0.000000 5 C 2.976648 3.011320 2.976648 1.393595 0.000000 6 C 3.540767 2.976648 2.540516 2.466335 1.393595 7 H 1.077269 2.072739 3.373034 2.910506 3.717212 8 H 2.114178 1.076412 2.114178 3.324610 3.553818 9 H 3.324610 3.553818 3.324610 2.114178 1.076412 10 H 3.849198 3.051652 2.790425 2.861327 2.219593 11 H 4.322950 3.717212 2.910506 3.373034 2.072739 12 H 1.075798 2.219593 2.861327 2.790425 3.051652 13 H 3.373034 2.072739 1.077269 4.322950 3.717212 14 H 2.861327 2.219593 1.075798 3.849198 3.051652 15 H 2.790425 3.051652 3.849198 1.075798 2.219593 16 H 2.910506 3.717212 4.322950 1.077269 2.072739 6 7 8 9 10 6 C 0.000000 7 H 4.322950 0.000000 8 H 3.324610 2.331854 0.000000 9 H 2.114178 4.170924 4.302153 0.000000 10 H 1.075798 4.462463 3.037647 3.119634 0.000000 11 H 1.077269 5.211504 4.170924 2.331854 1.836155 12 H 3.849198 1.836155 3.119634 3.037647 4.405712 13 H 2.910506 4.142522 2.331854 4.170924 2.847112 14 H 2.790425 3.896023 3.119634 3.037647 3.359458 15 H 2.861327 2.847112 3.037647 3.119634 2.850323 16 H 3.373034 3.162165 4.170924 2.331854 3.896023 11 12 13 14 15 11 H 0.000000 12 H 4.462463 0.000000 13 H 3.162165 3.896023 0.000000 14 H 2.847112 2.850323 1.836155 0.000000 15 H 3.896023 3.359458 4.462463 4.405712 0.000000 16 H 4.142522 2.847112 5.211504 4.462463 1.836155 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.270258 1.233167 2 6 0 0.642700 1.361598 0.000000 3 6 0 0.000000 1.270258 -1.233167 4 6 0 0.000000 -1.270258 1.233167 5 6 0 -0.642700 -1.361598 0.000000 6 6 0 0.000000 -1.270258 -1.233167 7 1 0 0.655519 1.438790 2.071261 8 1 0 1.717090 1.295658 0.000000 9 1 0 -1.717090 -1.295658 0.000000 10 1 0 1.057967 -1.304682 -1.425162 11 1 0 -0.655519 -1.438790 -2.071261 12 1 0 -1.057967 1.304682 1.425162 13 1 0 0.655519 1.438790 -2.071261 14 1 0 -1.057967 1.304682 -1.425162 15 1 0 1.057967 -1.304682 1.425162 16 1 0 -0.655519 -1.438790 2.071261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566505 3.1073966 2.0747248 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2511127894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001830 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.578026374 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016707196 -0.030977216 0.003990709 2 6 -0.008486563 0.042270181 0.006033679 3 6 -0.010086472 -0.031042200 0.013758231 4 6 0.010086472 0.031042200 -0.013758231 5 6 0.008486563 -0.042270181 -0.006033679 6 6 0.016707196 0.030977216 -0.003990709 7 1 -0.001330690 0.007633601 0.008476751 8 1 0.007025437 0.002688219 -0.004744170 9 1 -0.007025437 -0.002688219 0.004744170 10 1 0.001100074 0.003568583 0.010074016 11 1 0.001330690 -0.007633601 -0.008476751 12 1 -0.001100074 -0.003568583 -0.010074016 13 1 -0.008319370 0.007702197 -0.001833617 14 1 0.008927775 -0.003667009 0.004720024 15 1 -0.008927775 0.003667009 -0.004720024 16 1 0.008319370 -0.007702197 0.001833617 ------------------------------------------------------------------- Cartesian Forces: Max 0.042270181 RMS 0.014402302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024555482 RMS 0.006825785 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00320 0.00503 0.00996 0.01782 0.02088 Eigenvalues --- 0.02118 0.02406 0.02410 0.02412 0.02835 Eigenvalues --- 0.02985 0.03089 0.03377 0.03609 0.06693 Eigenvalues --- 0.06906 0.10167 0.10284 0.10407 0.11345 Eigenvalues --- 0.11711 0.12164 0.13105 0.13502 0.15598 Eigenvalues --- 0.15622 0.17424 0.21630 0.36029 0.36030 Eigenvalues --- 0.36030 0.36048 0.36058 0.36058 0.36058 Eigenvalues --- 0.36108 0.36369 0.36385 0.40903 0.43179 Eigenvalues --- 0.45566 0.455661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D5 D38 1 0.55265 0.55265 0.19257 0.19257 -0.19257 D18 D31 D1 D37 D16 1 -0.19257 0.15520 0.15520 -0.15520 -0.15520 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03887 -0.03887 0.00000 0.01782 2 R2 -0.65535 0.65535 0.00000 0.00503 3 R3 0.00172 -0.00172 0.00000 0.00996 4 R4 0.00143 -0.00143 -0.01643 0.00320 5 R5 -0.03887 0.03887 -0.00173 0.02088 6 R6 0.00000 0.00000 0.00000 0.02118 7 R7 0.65535 -0.65535 0.00000 0.02406 8 R8 -0.00172 0.00172 0.00000 0.02410 9 R9 -0.00143 0.00143 0.00000 0.02412 10 R10 -0.03887 0.03887 -0.00389 0.02835 11 R11 -0.00143 0.00143 0.00000 0.02985 12 R12 -0.00172 0.00172 -0.00499 0.03089 13 R13 0.03887 -0.03887 0.00000 0.03377 14 R14 0.00000 0.00000 0.00000 0.03609 15 R15 0.00143 -0.00143 0.00000 0.06693 16 R16 0.00172 -0.00172 -0.01395 0.06906 17 A1 0.07961 -0.07961 0.00000 0.10167 18 A2 0.00152 -0.00152 0.00000 0.10284 19 A3 -0.00459 0.00459 0.00289 0.10407 20 A4 -0.01950 0.01950 0.00000 0.11345 21 A5 -0.00003 0.00003 0.00000 0.11711 22 A6 -0.01254 0.01254 0.00000 0.12164 23 A7 0.00000 0.00000 -0.01125 0.13105 24 A8 0.00230 -0.00230 0.00000 0.13502 25 A9 -0.00230 0.00230 0.00000 0.15598 26 A10 -0.07961 0.07961 0.00000 0.15622 27 A11 -0.00152 0.00152 0.00000 0.17424 28 A12 0.00459 -0.00459 0.01817 0.21630 29 A13 0.01950 -0.01950 0.00000 0.36029 30 A14 0.00003 -0.00003 0.00000 0.36030 31 A15 0.01254 -0.01254 0.00000 0.36030 32 A16 -0.07961 0.07961 -0.00522 0.36048 33 A17 0.00003 -0.00003 0.00000 0.36058 34 A18 0.01950 -0.01950 0.00000 0.36058 35 A19 0.00459 -0.00459 0.00000 0.36058 36 A20 -0.00152 0.00152 0.00286 0.36108 37 A21 0.01254 -0.01254 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00210 0.36385 39 A23 -0.00230 0.00230 -0.00357 0.40903 40 A24 0.00230 -0.00230 0.00000 0.43179 41 A25 0.07961 -0.07961 0.00000 0.45566 42 A26 -0.00003 0.00003 0.00000 0.45566 43 A27 -0.01950 0.01950 0.000001000.00000 44 A28 -0.00459 0.00459 0.000001000.00000 45 A29 0.00152 -0.00152 0.000001000.00000 46 A30 -0.01254 0.01254 0.000001000.00000 47 D1 0.07349 -0.07349 0.000001000.00000 48 D2 0.07377 -0.07377 0.000001000.00000 49 D3 0.05285 -0.05285 0.000001000.00000 50 D4 0.05312 -0.05312 0.000001000.00000 51 D5 -0.01294 0.01294 0.000001000.00000 52 D6 -0.01266 0.01266 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03700 -0.03700 0.000001000.00000 55 D9 0.08175 -0.08175 0.000001000.00000 56 D10 -0.08175 0.08175 0.000001000.00000 57 D11 -0.04476 0.04476 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03700 0.03700 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04476 -0.04476 0.000001000.00000 62 D16 0.07349 -0.07349 0.000001000.00000 63 D17 0.05285 -0.05285 0.000001000.00000 64 D18 -0.01294 0.01294 0.000001000.00000 65 D19 0.07377 -0.07377 0.000001000.00000 66 D20 0.05312 -0.05312 0.000001000.00000 67 D21 -0.01266 0.01266 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03700 -0.03700 0.000001000.00000 70 D24 0.08175 -0.08175 0.000001000.00000 71 D25 -0.08175 0.08175 0.000001000.00000 72 D26 -0.04476 0.04476 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03700 0.03700 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04476 -0.04476 0.000001000.00000 77 D31 -0.07349 0.07349 0.000001000.00000 78 D32 -0.07377 0.07377 0.000001000.00000 79 D33 0.01294 -0.01294 0.000001000.00000 80 D34 0.01266 -0.01266 0.000001000.00000 81 D35 -0.05285 0.05285 0.000001000.00000 82 D36 -0.05312 0.05312 0.000001000.00000 83 D37 -0.07349 0.07349 0.000001000.00000 84 D38 0.01294 -0.01294 0.000001000.00000 85 D39 -0.05285 0.05285 0.000001000.00000 86 D40 -0.07377 0.07377 0.000001000.00000 87 D41 0.01266 -0.01266 0.000001000.00000 88 D42 -0.05312 0.05312 0.000001000.00000 RFO step: Lambda0=1.782134705D-02 Lambda=-1.82079983D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05446221 RMS(Int)= 0.00108544 Iteration 2 RMS(Cart)= 0.00157871 RMS(Int)= 0.00033382 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00033382 ClnCor: largest displacement from symmetrization is 1.33D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 -0.00355 0.00000 -0.00418 -0.00482 2.62870 R2 6.69108 -0.02456 0.00000 -0.20382 -0.20330 6.48778 R3 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R4 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R5 2.63351 -0.00355 0.00000 -0.00417 -0.00482 2.62870 R6 2.03412 -0.00191 0.00000 0.00049 0.00049 2.03461 R7 6.69108 -0.02456 0.00000 -0.20384 -0.20330 6.48778 R8 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R9 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R10 2.63351 -0.00355 0.00000 -0.00417 -0.00482 2.62870 R11 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R12 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R13 2.63351 -0.00355 0.00000 -0.00418 -0.00482 2.62870 R14 2.03412 -0.00191 0.00000 0.00049 0.00049 2.03461 R15 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R16 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 A1 0.96509 -0.00710 0.00000 -0.00813 -0.00893 0.95617 A2 1.97963 0.01129 0.00000 0.01949 0.01978 1.99941 A3 2.22605 -0.00987 0.00000 -0.02362 -0.02377 2.20229 A4 2.28386 0.00551 0.00000 0.02365 0.02377 2.30763 A5 1.71860 -0.00280 0.00000 -0.00478 -0.00472 1.71389 A6 2.04268 -0.00103 0.00000 -0.00211 -0.00244 2.04024 A7 2.17248 0.01629 0.00000 0.00362 0.00271 2.17520 A8 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A9 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A10 0.96509 -0.00710 0.00000 -0.00813 -0.00893 0.95617 A11 1.97963 0.01129 0.00000 0.01949 0.01978 1.99941 A12 2.22605 -0.00987 0.00000 -0.02362 -0.02377 2.20229 A13 2.28386 0.00551 0.00000 0.02365 0.02377 2.30763 A14 1.71860 -0.00280 0.00000 -0.00478 -0.00472 1.71389 A15 2.04268 -0.00103 0.00000 -0.00211 -0.00244 2.04024 A16 0.96509 -0.00710 0.00000 -0.00813 -0.00893 0.95617 A17 1.71860 -0.00280 0.00000 -0.00478 -0.00472 1.71389 A18 2.28386 0.00551 0.00000 0.02365 0.02377 2.30763 A19 2.22605 -0.00987 0.00000 -0.02362 -0.02377 2.20229 A20 1.97963 0.01129 0.00000 0.01949 0.01978 1.99941 A21 2.04268 -0.00103 0.00000 -0.00211 -0.00244 2.04024 A22 2.17248 0.01629 0.00000 0.00362 0.00271 2.17520 A23 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A24 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A25 0.96509 -0.00710 0.00000 -0.00813 -0.00893 0.95617 A26 1.71860 -0.00280 0.00000 -0.00478 -0.00472 1.71389 A27 2.28386 0.00551 0.00000 0.02365 0.02377 2.30763 A28 2.22605 -0.00987 0.00000 -0.02362 -0.02377 2.20229 A29 1.97963 0.01129 0.00000 0.01949 0.01978 1.99941 A30 2.04268 -0.00103 0.00000 -0.00211 -0.00244 2.04024 D1 1.04333 -0.00365 0.00000 -0.04874 -0.04914 0.99419 D2 -1.87030 -0.00368 0.00000 -0.02343 -0.02355 -1.89386 D3 -3.06603 -0.00341 0.00000 -0.03093 -0.03130 -3.09733 D4 0.30352 -0.00344 0.00000 -0.00561 -0.00572 0.29780 D5 -0.21615 -0.00150 0.00000 -0.05577 -0.05577 -0.27192 D6 -3.12979 -0.00153 0.00000 -0.03045 -0.03018 3.12322 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.86810 0.00765 0.00000 0.02326 0.02326 0.89135 D9 -1.53042 0.00709 0.00000 0.00640 0.00613 -1.52429 D10 1.53042 -0.00709 0.00000 -0.00640 -0.00613 1.52429 D11 -0.74308 0.00056 0.00000 0.01686 0.01713 -0.72595 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.86810 -0.00765 0.00000 -0.02326 -0.02326 -0.89135 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.74308 -0.00056 0.00000 -0.01686 -0.01713 0.72595 D16 -1.04333 0.00365 0.00000 0.04874 0.04914 -0.99419 D17 3.06603 0.00341 0.00000 0.03093 0.03130 3.09733 D18 0.21615 0.00150 0.00000 0.05577 0.05577 0.27192 D19 1.87030 0.00368 0.00000 0.02342 0.02355 1.89386 D20 -0.30352 0.00344 0.00000 0.00561 0.00572 -0.29780 D21 3.12979 0.00153 0.00000 0.03045 0.03018 -3.12322 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.86810 -0.00765 0.00000 -0.02326 -0.02326 -0.89135 D24 1.53042 -0.00709 0.00000 -0.00641 -0.00613 1.52429 D25 -1.53042 0.00709 0.00000 0.00641 0.00613 -1.52429 D26 0.74308 -0.00056 0.00000 -0.01686 -0.01713 0.72595 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.86810 0.00765 0.00000 0.02326 0.02326 0.89135 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.74308 0.00056 0.00000 0.01686 0.01713 -0.72595 D31 1.04333 -0.00365 0.00000 -0.04874 -0.04914 0.99419 D32 -1.87030 -0.00368 0.00000 -0.02342 -0.02355 -1.89386 D33 -0.21615 -0.00150 0.00000 -0.05577 -0.05577 -0.27192 D34 -3.12979 -0.00153 0.00000 -0.03045 -0.03018 3.12322 D35 -3.06603 -0.00341 0.00000 -0.03093 -0.03130 -3.09733 D36 0.30352 -0.00344 0.00000 -0.00561 -0.00572 0.29780 D37 -1.04333 0.00365 0.00000 0.04874 0.04914 -0.99419 D38 0.21615 0.00150 0.00000 0.05577 0.05577 0.27192 D39 3.06603 0.00341 0.00000 0.03093 0.03130 3.09733 D40 1.87030 0.00368 0.00000 0.02343 0.02355 1.89386 D41 3.12979 0.00153 0.00000 0.03045 0.03018 -3.12322 D42 -0.30352 0.00344 0.00000 0.00561 0.00572 -0.29780 Item Value Threshold Converged? Maximum Force 0.024555 0.000450 NO RMS Force 0.006826 0.000300 NO Maximum Displacement 0.141783 0.001800 NO RMS Displacement 0.055783 0.001200 NO Predicted change in Energy=-1.538934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670162 0.172255 0.357181 2 6 0 1.151999 -0.431759 -0.783733 3 6 0 0.287915 0.185822 -1.682043 4 6 0 -0.287915 -0.185822 1.682043 5 6 0 -1.151999 0.431759 0.783733 6 6 0 -1.670162 -0.172255 -0.357181 7 1 0 2.357521 -0.440393 0.914822 8 1 0 1.244224 -1.502209 -0.853367 9 1 0 -1.244224 1.502209 0.853367 10 1 0 -1.673157 -1.225344 -0.571886 11 1 0 -2.357521 0.440393 -0.914822 12 1 0 1.673157 1.225344 0.571886 13 1 0 0.020755 -0.417456 -2.532597 14 1 0 0.096102 1.240823 -1.754736 15 1 0 -0.096102 -1.240823 1.754736 16 1 0 -0.020755 0.417456 2.532597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391046 0.000000 3 C 2.463580 1.391046 0.000000 4 C 2.391139 2.865987 3.433187 0.000000 5 C 2.865987 2.917365 2.865987 1.391046 0.000000 6 C 3.433187 2.865987 2.391139 2.463580 1.391046 7 H 1.076458 2.082893 3.379219 2.766182 3.618641 8 H 2.109664 1.076670 2.109664 3.241701 3.487436 9 H 3.241701 3.487436 3.241701 2.109664 1.076670 10 H 3.740887 2.942136 2.658879 2.842481 2.203474 11 H 4.232271 3.618641 2.766182 3.379219 2.082893 12 H 1.074757 2.203474 2.842481 2.658879 2.942136 13 H 3.379219 2.082893 1.076458 4.232271 3.618641 14 H 2.842481 2.203474 1.074757 3.740887 2.942136 15 H 2.658879 2.942136 3.740887 1.074757 2.203474 16 H 2.766182 3.618641 4.232271 1.076458 2.082893 6 7 8 9 10 6 C 0.000000 7 H 4.232271 0.000000 8 H 3.241701 2.343796 0.000000 9 H 2.109664 4.092681 4.258150 0.000000 10 H 1.074757 4.367243 2.943976 3.107230 0.000000 11 H 1.076458 5.133712 4.092681 2.343796 1.833204 12 H 3.740887 1.833204 3.107230 2.943976 4.302546 13 H 2.766182 4.164817 2.343796 4.092681 2.714113 14 H 2.658879 3.881629 3.107230 2.943976 3.257513 15 H 2.842481 2.714113 2.943976 3.107230 2.810785 16 H 3.379219 3.001549 4.092681 2.343796 3.881629 11 12 13 14 15 11 H 0.000000 12 H 4.367243 0.000000 13 H 3.001549 3.881629 0.000000 14 H 2.714113 2.810785 1.833204 0.000000 15 H 3.881629 3.257513 4.367243 4.302546 0.000000 16 H 4.164817 2.714113 5.133712 4.367243 1.833204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.195569 1.231790 2 6 0 0.635552 1.312947 0.000000 3 6 0 0.000000 1.195569 -1.231790 4 6 0 0.000000 -1.195569 1.231790 5 6 0 -0.635552 -1.312947 0.000000 6 6 0 0.000000 -1.195569 -1.231790 7 1 0 0.639467 1.357721 2.082408 8 1 0 1.711230 1.266748 0.000000 9 1 0 -1.711230 -1.266748 0.000000 10 1 0 1.059844 -1.236762 -1.405392 11 1 0 -0.639467 -1.357721 -2.082408 12 1 0 -1.059844 1.236762 1.405392 13 1 0 0.639467 1.357721 -2.082408 14 1 0 -1.059844 1.236762 -1.405392 15 1 0 1.059844 -1.236762 1.405392 16 1 0 -0.639467 -1.357721 2.082408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798596 3.4012168 2.1996945 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0144827973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000896 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.592806169 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.017721471 -0.025737707 0.003662047 2 6 -0.002556891 0.032515546 0.001949468 3 6 -0.010124497 -0.025812274 0.014869828 4 6 0.010124497 0.025812274 -0.014869828 5 6 0.002556891 -0.032515546 -0.001949468 6 6 0.017721471 0.025737707 -0.003662047 7 1 -0.000711491 0.006516532 0.006615729 8 1 0.006237306 0.002289387 -0.004212604 9 1 -0.006237306 -0.002289387 0.004212604 10 1 -0.000515114 0.002608715 0.008802170 11 1 0.000711491 -0.006516532 -0.006615729 12 1 0.000515114 -0.002608715 -0.008802170 13 1 -0.006368308 0.006572055 -0.001729747 14 1 0.008350604 -0.002685623 0.002757493 15 1 -0.008350604 0.002685623 -0.002757493 16 1 0.006368308 -0.006572055 0.001729747 ------------------------------------------------------------------- Cartesian Forces: Max 0.032515546 RMS 0.011992789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019074919 RMS 0.005256800 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00516 0.00653 0.00951 0.01733 0.02108 Eigenvalues --- 0.02126 0.02341 0.02346 0.02352 0.02934 Eigenvalues --- 0.02947 0.03235 0.03349 0.03554 0.06663 Eigenvalues --- 0.07009 0.10052 0.10224 0.10466 0.11429 Eigenvalues --- 0.11958 0.12251 0.13133 0.13627 0.15524 Eigenvalues --- 0.15541 0.17551 0.22364 0.36029 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36058 Eigenvalues --- 0.36109 0.36369 0.36386 0.40681 0.43156 Eigenvalues --- 0.45566 0.455661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D10 D24 D25 1 0.24496 0.24496 0.22647 0.22647 0.22647 D9 D30 D11 D26 D15 1 0.22647 0.22455 0.22455 0.22455 0.22455 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03813 -0.03813 0.00000 0.01733 2 R2 -0.65671 0.65671 -0.01274 0.00653 3 R3 0.00172 -0.00172 0.00000 0.00951 4 R4 0.00143 -0.00143 0.00000 0.00516 5 R5 -0.03813 0.03813 -0.00060 0.02108 6 R6 0.00000 0.00000 0.00000 0.02126 7 R7 0.65671 -0.65671 0.00000 0.02341 8 R8 -0.00172 0.00172 0.00000 0.02346 9 R9 -0.00143 0.00143 0.00000 0.02352 10 R10 -0.03813 0.03813 0.00000 0.02934 11 R11 -0.00143 0.00143 -0.00535 0.02947 12 R12 -0.00172 0.00172 -0.00151 0.03235 13 R13 0.03813 -0.03813 0.00000 0.03349 14 R14 0.00000 0.00000 0.00000 0.03554 15 R15 0.00143 -0.00143 0.00000 0.06663 16 R16 0.00172 -0.00172 -0.01112 0.07009 17 A1 0.07730 -0.07730 0.00000 0.10052 18 A2 0.00142 -0.00142 0.00000 0.10224 19 A3 -0.00520 0.00520 0.00228 0.10466 20 A4 -0.01868 0.01868 0.00000 0.11429 21 A5 0.00162 -0.00162 0.00000 0.11958 22 A6 -0.01301 0.01301 0.00000 0.12251 23 A7 0.00000 0.00000 -0.00902 0.13133 24 A8 0.00326 -0.00326 0.00000 0.13627 25 A9 -0.00326 0.00326 0.00000 0.15524 26 A10 -0.07730 0.07730 0.00000 0.15541 27 A11 -0.00142 0.00142 0.00000 0.17551 28 A12 0.00520 -0.00520 0.01299 0.22364 29 A13 0.01868 -0.01868 0.00000 0.36029 30 A14 -0.00162 0.00162 0.00000 0.36030 31 A15 0.01301 -0.01301 0.00000 0.36030 32 A16 -0.07730 0.07730 -0.00396 0.36054 33 A17 -0.00162 0.00162 0.00000 0.36058 34 A18 0.01868 -0.01868 0.00000 0.36058 35 A19 0.00520 -0.00520 0.00000 0.36058 36 A20 -0.00142 0.00142 0.00238 0.36109 37 A21 0.01301 -0.01301 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00167 0.36386 39 A23 -0.00326 0.00326 -0.00336 0.40681 40 A24 0.00326 -0.00326 0.00000 0.43156 41 A25 0.07730 -0.07730 0.00000 0.45566 42 A26 0.00162 -0.00162 0.00000 0.45566 43 A27 -0.01868 0.01868 0.000001000.00000 44 A28 -0.00520 0.00520 0.000001000.00000 45 A29 0.00142 -0.00142 0.000001000.00000 46 A30 -0.01301 0.01301 0.000001000.00000 47 D1 0.07175 -0.07175 0.000001000.00000 48 D2 0.07218 -0.07218 0.000001000.00000 49 D3 0.05250 -0.05250 0.000001000.00000 50 D4 0.05293 -0.05293 0.000001000.00000 51 D5 -0.01226 0.01226 0.000001000.00000 52 D6 -0.01183 0.01183 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03770 -0.03770 0.000001000.00000 55 D9 0.08222 -0.08222 0.000001000.00000 56 D10 -0.08222 0.08222 0.000001000.00000 57 D11 -0.04452 0.04452 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03770 0.03770 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04452 -0.04452 0.000001000.00000 62 D16 0.07175 -0.07175 0.000001000.00000 63 D17 0.05250 -0.05250 0.000001000.00000 64 D18 -0.01226 0.01226 0.000001000.00000 65 D19 0.07218 -0.07218 0.000001000.00000 66 D20 0.05293 -0.05293 0.000001000.00000 67 D21 -0.01183 0.01183 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03770 -0.03770 0.000001000.00000 70 D24 0.08222 -0.08222 0.000001000.00000 71 D25 -0.08222 0.08222 0.000001000.00000 72 D26 -0.04452 0.04452 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03770 0.03770 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04452 -0.04452 0.000001000.00000 77 D31 -0.07175 0.07175 0.000001000.00000 78 D32 -0.07218 0.07218 0.000001000.00000 79 D33 0.01226 -0.01226 0.000001000.00000 80 D34 0.01183 -0.01183 0.000001000.00000 81 D35 -0.05250 0.05250 0.000001000.00000 82 D36 -0.05293 0.05293 0.000001000.00000 83 D37 -0.07175 0.07175 0.000001000.00000 84 D38 0.01226 -0.01226 0.000001000.00000 85 D39 -0.05250 0.05250 0.000001000.00000 86 D40 -0.07218 0.07218 0.000001000.00000 87 D41 0.01183 -0.01183 0.000001000.00000 88 D42 -0.05293 0.05293 0.000001000.00000 RFO step: Lambda0=1.733279800D-02 Lambda=-1.22900122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04723114 RMS(Int)= 0.00104619 Iteration 2 RMS(Cart)= 0.00097694 RMS(Int)= 0.00032953 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00032953 ClnCor: largest displacement from symmetrization is 9.98D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62870 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R2 6.48778 -0.01907 0.00000 -0.19746 -0.19712 6.29067 R3 2.03421 -0.00074 0.00000 -0.00146 -0.00146 2.03275 R4 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R5 2.62870 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R6 2.03461 -0.00147 0.00000 0.00064 0.00064 2.03526 R7 6.48778 -0.01907 0.00000 -0.19748 -0.19712 6.29067 R8 2.03421 -0.00074 0.00000 -0.00146 -0.00146 2.03275 R9 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R10 2.62870 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R11 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R12 2.03421 -0.00074 0.00000 -0.00146 -0.00146 2.03275 R13 2.62870 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R14 2.03461 -0.00147 0.00000 0.00064 0.00064 2.03526 R15 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R16 2.03421 -0.00074 0.00000 -0.00146 -0.00146 2.03275 A1 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A2 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A3 2.20229 -0.00793 0.00000 -0.03157 -0.03203 2.17026 A4 2.30763 0.00510 0.00000 0.03401 0.03386 2.34149 A5 1.71389 -0.00286 0.00000 -0.00441 -0.00420 1.70969 A6 2.04024 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A7 2.17520 0.01017 0.00000 -0.00921 -0.00999 2.16521 A8 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A9 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A10 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A11 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A12 2.20229 -0.00793 0.00000 -0.03157 -0.03203 2.17026 A13 2.30763 0.00510 0.00000 0.03401 0.03386 2.34149 A14 1.71389 -0.00286 0.00000 -0.00441 -0.00420 1.70969 A15 2.04024 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A16 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A17 1.71389 -0.00286 0.00000 -0.00441 -0.00420 1.70969 A18 2.30763 0.00510 0.00000 0.03401 0.03386 2.34149 A19 2.20229 -0.00793 0.00000 -0.03157 -0.03203 2.17026 A20 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A21 2.04024 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A22 2.17520 0.01017 0.00000 -0.00921 -0.00999 2.16521 A23 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A24 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A25 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A26 1.71389 -0.00286 0.00000 -0.00441 -0.00420 1.70969 A27 2.30763 0.00510 0.00000 0.03401 0.03386 2.34149 A28 2.20229 -0.00793 0.00000 -0.03157 -0.03203 2.17026 A29 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A30 2.04024 -0.00088 0.00000 -0.00576 -0.00650 2.03374 D1 0.99419 -0.00387 0.00000 -0.06819 -0.06868 0.92551 D2 -1.89386 -0.00331 0.00000 -0.03070 -0.03104 -1.92489 D3 -3.09733 -0.00256 0.00000 -0.03746 -0.03764 -3.13498 D4 0.29780 -0.00200 0.00000 0.00003 0.00000 0.29780 D5 -0.27192 -0.00285 0.00000 -0.09849 -0.09827 -0.37019 D6 3.12322 -0.00228 0.00000 -0.06100 -0.06063 3.06259 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.89135 0.00628 0.00000 0.03960 0.03982 0.93118 D9 -1.52429 0.00593 0.00000 0.01475 0.01476 -1.50952 D10 1.52429 -0.00593 0.00000 -0.01475 -0.01476 1.50952 D11 -0.72595 0.00034 0.00000 0.02484 0.02506 -0.70089 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.89135 -0.00628 0.00000 -0.03960 -0.03982 -0.93118 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72595 -0.00034 0.00000 -0.02484 -0.02506 0.70089 D16 -0.99419 0.00387 0.00000 0.06819 0.06868 -0.92551 D17 3.09733 0.00256 0.00000 0.03746 0.03764 3.13498 D18 0.27192 0.00285 0.00000 0.09849 0.09827 0.37019 D19 1.89386 0.00331 0.00000 0.03070 0.03104 1.92489 D20 -0.29780 0.00200 0.00000 -0.00003 0.00000 -0.29780 D21 -3.12322 0.00228 0.00000 0.06100 0.06063 -3.06259 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.89135 -0.00628 0.00000 -0.03960 -0.03982 -0.93118 D24 1.52429 -0.00593 0.00000 -0.01476 -0.01476 1.50952 D25 -1.52429 0.00593 0.00000 0.01476 0.01476 -1.50952 D26 0.72595 -0.00034 0.00000 -0.02484 -0.02506 0.70089 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.89135 0.00628 0.00000 0.03960 0.03982 0.93118 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.72595 0.00034 0.00000 0.02484 0.02506 -0.70089 D31 0.99419 -0.00387 0.00000 -0.06819 -0.06868 0.92551 D32 -1.89386 -0.00331 0.00000 -0.03070 -0.03104 -1.92489 D33 -0.27192 -0.00285 0.00000 -0.09849 -0.09827 -0.37019 D34 3.12322 -0.00228 0.00000 -0.06100 -0.06063 3.06259 D35 -3.09733 -0.00256 0.00000 -0.03746 -0.03764 -3.13498 D36 0.29780 -0.00200 0.00000 0.00003 0.00000 0.29780 D37 -0.99419 0.00387 0.00000 0.06819 0.06868 -0.92551 D38 0.27192 0.00285 0.00000 0.09849 0.09827 0.37019 D39 3.09733 0.00256 0.00000 0.03746 0.03764 3.13498 D40 1.89386 0.00331 0.00000 0.03070 0.03104 1.92489 D41 -3.12322 0.00228 0.00000 0.06100 0.06063 -3.06259 D42 -0.29780 0.00200 0.00000 -0.00003 0.00000 -0.29780 Item Value Threshold Converged? Maximum Force 0.019075 0.000450 NO RMS Force 0.005257 0.000300 NO Maximum Displacement 0.124246 0.001800 NO RMS Displacement 0.047371 0.001200 NO Predicted change in Energy=-1.363477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610685 0.155413 0.389737 2 6 0 1.128568 -0.438510 -0.767895 3 6 0 0.235540 0.168911 -1.639007 4 6 0 -0.235540 -0.168911 1.639007 5 6 0 -1.128568 0.438510 0.767895 6 6 0 -1.610685 -0.155413 -0.389737 7 1 0 2.303038 -0.434551 0.963920 8 1 0 1.246378 -1.505521 -0.854849 9 1 0 -1.246378 1.505521 0.854849 10 1 0 -1.618680 -1.214151 -0.569458 11 1 0 -2.303038 0.434551 -0.963920 12 1 0 1.618680 1.214151 0.569458 13 1 0 -0.044993 -0.411504 -2.500120 14 1 0 0.078110 1.229272 -1.703337 15 1 0 -0.078110 -1.229272 1.703337 16 1 0 0.044993 0.411504 2.500120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387550 0.000000 3 C 2.450921 1.387550 0.000000 4 C 2.252645 2.779687 3.328877 0.000000 5 C 2.779687 2.867488 2.779687 1.387550 0.000000 6 C 3.328877 2.779687 2.252645 2.450921 1.387550 7 H 1.075684 2.092505 3.378453 2.640206 3.546348 8 H 2.107230 1.077011 2.107230 3.194046 3.471733 9 H 3.194046 3.471733 3.194046 2.107230 1.077011 10 H 3.636559 2.861533 2.548515 2.807654 2.181745 11 H 4.150607 3.546348 2.640206 3.378453 2.092505 12 H 1.073913 2.181745 2.807654 2.548515 2.861533 13 H 3.378453 2.092505 1.075684 4.150607 3.546348 14 H 2.807654 2.181745 1.073913 3.636559 2.861533 15 H 2.548515 2.861533 3.636559 1.073913 2.181745 16 H 2.640206 3.546348 4.150607 1.075684 2.092505 6 7 8 9 10 6 C 0.000000 7 H 4.150607 0.000000 8 H 3.194046 2.360388 0.000000 9 H 2.107230 4.046496 4.266530 0.000000 10 H 1.073913 4.282394 2.893942 3.092552 0.000000 11 H 1.075684 5.068318 4.046496 2.360388 1.828159 12 H 3.636559 1.828159 3.092552 2.893942 4.204078 13 H 2.640206 4.184896 2.360388 4.046496 2.616905 14 H 2.548515 3.851346 3.092552 2.893942 3.183566 15 H 2.807654 2.616905 2.893942 3.092552 2.745756 16 H 3.378453 2.859107 4.046496 2.360388 3.851346 11 12 13 14 15 11 H 0.000000 12 H 4.282394 0.000000 13 H 2.859107 3.851346 0.000000 14 H 2.616905 2.745756 1.828159 0.000000 15 H 3.851346 3.183566 4.282394 4.204078 0.000000 16 H 4.184896 2.616905 5.068318 4.282394 1.828159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.126323 1.225460 2 6 0 0.630482 1.287678 0.000000 3 6 0 0.000000 1.126323 -1.225460 4 6 0 0.000000 -1.126323 1.225460 5 6 0 -0.630482 -1.287678 0.000000 6 6 0 0.000000 -1.126323 -1.225460 7 1 0 0.615231 1.290393 2.092448 8 1 0 1.707457 1.278832 0.000000 9 1 0 -1.707457 -1.278832 0.000000 10 1 0 1.062091 -1.185637 -1.372878 11 1 0 -0.615231 -1.290393 -2.092448 12 1 0 -1.062091 1.185637 1.372878 13 1 0 0.615231 1.290393 -2.092448 14 1 0 -1.062091 1.185637 -1.372878 15 1 0 1.062091 -1.185637 1.372878 16 1 0 -0.615231 -1.290393 2.092448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4344995 3.6660567 2.3123790 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5518115853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000733 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.605775721 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.014416095 -0.018619342 0.003570184 2 6 0.001101425 0.020667348 -0.000609077 3 6 -0.008770886 -0.018674751 0.011898535 4 6 0.008770886 0.018674751 -0.011898535 5 6 -0.001101425 -0.020667348 0.000609077 6 6 0.014416095 0.018619342 -0.003570184 7 1 0.000020666 0.005230221 0.004867852 8 1 0.004810436 0.001992490 -0.003247404 9 1 -0.004810436 -0.001992490 0.003247404 10 1 -0.001427842 0.001749250 0.006565752 11 1 -0.000020666 -0.005230221 -0.004867852 12 1 0.001427842 -0.001749250 -0.006565752 13 1 -0.004481547 0.005274412 -0.001774242 14 1 0.006616679 -0.001800180 0.001089316 15 1 -0.006616679 0.001800180 -0.001089316 16 1 0.004481547 -0.005274412 0.001774242 ------------------------------------------------------------------- Cartesian Forces: Max 0.020667348 RMS 0.008658805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012230040 RMS 0.003581122 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 --- 0.00527 0.00908 0.01047 0.01485 0.02131 Eigenvalues --- 0.02140 0.02282 0.02288 0.02324 0.02860 Eigenvalues --- 0.02917 0.03400 0.03464 0.03582 0.06575 Eigenvalues --- 0.06920 0.09754 0.10022 0.10358 0.11371 Eigenvalues --- 0.12209 0.12345 0.13071 0.13861 0.15385 Eigenvalues --- 0.15395 0.17713 0.22624 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36065 Eigenvalues --- 0.36108 0.36369 0.36385 0.40689 0.43370 Eigenvalues --- 0.45566 0.455661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D10 D24 D25 1 0.24940 0.24940 0.22647 0.22647 0.22647 D9 D11 D30 D26 D15 1 0.22647 0.22584 0.22584 0.22584 0.22584 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9912 Tangent TS vect // Eig F Eigenval 1 R1 0.03678 -0.00446 0.00000 0.01485 2 R2 -0.65798 0.65247 0.00000 0.00908 3 R3 0.00172 0.00000 -0.01821 0.01047 4 R4 0.00143 0.00000 0.00000 0.00527 5 R5 -0.03678 0.00446 -0.00001 0.02131 6 R6 0.00000 0.00000 0.00000 0.02140 7 R7 0.65798 -0.65247 0.00000 0.02282 8 R8 -0.00172 0.00000 0.00000 0.02288 9 R9 -0.00143 0.00000 0.00000 0.02324 10 R10 -0.03678 0.00446 -0.00808 0.02860 11 R11 -0.00143 0.00000 0.00000 0.02917 12 R12 -0.00172 0.00000 0.00000 0.03400 13 R13 0.03678 -0.00446 -0.00369 0.03464 14 R14 0.00000 0.00000 0.00000 0.03582 15 R15 0.00143 0.00000 0.00000 0.06575 16 R16 0.00172 0.00000 -0.01583 0.06920 17 A1 0.07557 -0.07884 0.00000 0.09754 18 A2 0.00098 -0.01281 0.00000 0.10022 19 A3 -0.00735 0.00559 0.00383 0.10358 20 A4 -0.01781 0.02067 0.00000 0.11371 21 A5 0.00367 0.01101 0.00000 0.12209 22 A6 -0.01374 0.01726 0.00000 0.12345 23 A7 0.00000 0.00000 -0.01301 0.13071 24 A8 0.00488 0.00068 0.00000 0.13861 25 A9 -0.00488 -0.00068 0.00000 0.15385 26 A10 -0.07557 0.07884 0.00000 0.15395 27 A11 -0.00098 0.01281 0.00000 0.17713 28 A12 0.00735 -0.00559 0.01513 0.22624 29 A13 0.01781 -0.02067 0.00000 0.36030 30 A14 -0.00367 -0.01101 0.00000 0.36030 31 A15 0.01374 -0.01726 0.00000 0.36030 32 A16 -0.07557 0.07884 0.00000 0.36058 33 A17 -0.00367 -0.01101 0.00000 0.36058 34 A18 0.01781 -0.02067 0.00000 0.36058 35 A19 0.00735 -0.00559 -0.00495 0.36065 36 A20 -0.00098 0.01281 0.00352 0.36108 37 A21 0.01374 -0.01726 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00247 0.36385 39 A23 -0.00488 -0.00068 -0.00338 0.40689 40 A24 0.00488 0.00068 0.00000 0.43370 41 A25 0.07557 -0.07884 0.00000 0.45566 42 A26 0.00367 0.01101 0.00000 0.45566 43 A27 -0.01781 0.02067 0.000001000.00000 44 A28 -0.00735 0.00559 0.000001000.00000 45 A29 0.00098 -0.01281 0.000001000.00000 46 A30 -0.01374 0.01726 0.000001000.00000 47 D1 0.06902 -0.06483 0.000001000.00000 48 D2 0.06977 -0.06473 0.000001000.00000 49 D3 0.05243 -0.03898 0.000001000.00000 50 D4 0.05317 -0.03888 0.000001000.00000 51 D5 -0.01181 -0.00496 0.000001000.00000 52 D6 -0.01107 -0.00486 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03811 -0.02578 0.000001000.00000 55 D9 0.08315 -0.10616 0.000001000.00000 56 D10 -0.08315 0.10616 0.000001000.00000 57 D11 -0.04504 0.08038 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03811 0.02578 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04504 -0.08038 0.000001000.00000 62 D16 0.06902 -0.06483 0.000001000.00000 63 D17 0.05243 -0.03898 0.000001000.00000 64 D18 -0.01181 -0.00496 0.000001000.00000 65 D19 0.06977 -0.06473 0.000001000.00000 66 D20 0.05317 -0.03888 0.000001000.00000 67 D21 -0.01107 -0.00486 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03811 -0.02578 0.000001000.00000 70 D24 0.08315 -0.10616 0.000001000.00000 71 D25 -0.08315 0.10616 0.000001000.00000 72 D26 -0.04504 0.08038 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03811 0.02578 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04504 -0.08038 0.000001000.00000 77 D31 -0.06902 0.06483 0.000001000.00000 78 D32 -0.06977 0.06473 0.000001000.00000 79 D33 0.01181 0.00496 0.000001000.00000 80 D34 0.01107 0.00486 0.000001000.00000 81 D35 -0.05243 0.03898 0.000001000.00000 82 D36 -0.05317 0.03888 0.000001000.00000 83 D37 -0.06902 0.06483 0.000001000.00000 84 D38 0.01181 0.00496 0.000001000.00000 85 D39 -0.05243 0.03898 0.000001000.00000 86 D40 -0.06977 0.06473 0.000001000.00000 87 D41 0.01107 0.00486 0.000001000.00000 88 D42 -0.05317 0.03888 0.000001000.00000 RFO step: Lambda0=1.485203138D-02 Lambda=-1.83481366D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.04527032 RMS(Int)= 0.00176290 Iteration 2 RMS(Cart)= 0.00193100 RMS(Int)= 0.00051225 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00051225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051225 ClnCor: largest displacement from symmetrization is 8.00D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62209 -0.00166 0.00000 -0.00439 -0.00441 2.61768 R2 6.29067 -0.01223 0.00000 -0.17999 -0.17998 6.11069 R3 2.03275 -0.00026 0.00000 -0.00077 -0.00077 2.03197 R4 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R5 2.62209 -0.00166 0.00000 -0.00439 -0.00441 2.61768 R6 2.03526 -0.00119 0.00000 -0.00063 -0.00063 2.03463 R7 6.29067 -0.01223 0.00000 -0.18001 -0.17998 6.11069 R8 2.03275 -0.00026 0.00000 -0.00077 -0.00077 2.03197 R9 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R10 2.62209 -0.00166 0.00000 -0.00439 -0.00441 2.61768 R11 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R12 2.03275 -0.00026 0.00000 -0.00077 -0.00077 2.03197 R13 2.62209 -0.00166 0.00000 -0.00439 -0.00441 2.61768 R14 2.03526 -0.00119 0.00000 -0.00063 -0.00063 2.03463 R15 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R16 2.03275 -0.00026 0.00000 -0.00077 -0.00077 2.03197 A1 0.96239 -0.00212 0.00000 0.01573 0.01531 0.97770 A2 2.01996 0.00608 0.00000 0.03379 0.03250 2.05247 A3 2.17026 -0.00573 0.00000 -0.04562 -0.04638 2.12387 A4 2.34149 0.00427 0.00000 0.04463 0.04396 2.38545 A5 1.70969 -0.00242 0.00000 -0.00966 -0.00908 1.70061 A6 2.03374 -0.00089 0.00000 -0.01384 -0.01457 2.01917 A7 2.16521 0.00463 0.00000 -0.01845 -0.01872 2.14649 A8 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A9 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A10 0.96239 -0.00212 0.00000 0.01573 0.01531 0.97770 A11 2.01996 0.00608 0.00000 0.03379 0.03250 2.05247 A12 2.17026 -0.00573 0.00000 -0.04562 -0.04638 2.12387 A13 2.34149 0.00427 0.00000 0.04462 0.04396 2.38545 A14 1.70969 -0.00242 0.00000 -0.00966 -0.00908 1.70061 A15 2.03374 -0.00089 0.00000 -0.01384 -0.01457 2.01917 A16 0.96239 -0.00212 0.00000 0.01573 0.01531 0.97770 A17 1.70969 -0.00242 0.00000 -0.00966 -0.00908 1.70061 A18 2.34149 0.00427 0.00000 0.04462 0.04396 2.38545 A19 2.17026 -0.00573 0.00000 -0.04562 -0.04638 2.12387 A20 2.01996 0.00608 0.00000 0.03379 0.03250 2.05247 A21 2.03374 -0.00089 0.00000 -0.01384 -0.01457 2.01917 A22 2.16521 0.00463 0.00000 -0.01845 -0.01872 2.14649 A23 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A24 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A25 0.96239 -0.00212 0.00000 0.01573 0.01531 0.97770 A26 1.70969 -0.00242 0.00000 -0.00966 -0.00908 1.70061 A27 2.34149 0.00427 0.00000 0.04463 0.04396 2.38545 A28 2.17026 -0.00573 0.00000 -0.04562 -0.04638 2.12387 A29 2.01996 0.00608 0.00000 0.03379 0.03250 2.05247 A30 2.03374 -0.00089 0.00000 -0.01384 -0.01457 2.01917 D1 0.92551 -0.00345 0.00000 -0.07656 -0.07726 0.84826 D2 -1.92489 -0.00270 0.00000 -0.03787 -0.03858 -1.96348 D3 -3.13498 -0.00149 0.00000 -0.03807 -0.03777 3.11044 D4 0.29780 -0.00074 0.00000 0.00062 0.00090 0.29870 D5 -0.37019 -0.00310 0.00000 -0.11796 -0.11753 -0.48773 D6 3.06259 -0.00235 0.00000 -0.07926 -0.07886 2.98373 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.93118 0.00468 0.00000 0.05579 0.05620 0.98738 D9 -1.50952 0.00462 0.00000 0.03794 0.03846 -1.47107 D10 1.50952 -0.00462 0.00000 -0.03794 -0.03846 1.47107 D11 -0.70089 0.00006 0.00000 0.01786 0.01774 -0.68315 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.93118 -0.00468 0.00000 -0.05579 -0.05620 -0.98738 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.70089 -0.00006 0.00000 -0.01786 -0.01774 0.68315 D16 -0.92551 0.00345 0.00000 0.07656 0.07726 -0.84826 D17 3.13498 0.00149 0.00000 0.03807 0.03777 -3.11044 D18 0.37019 0.00310 0.00000 0.11796 0.11753 0.48773 D19 1.92489 0.00270 0.00000 0.03787 0.03858 1.96348 D20 -0.29780 0.00074 0.00000 -0.00062 -0.00090 -0.29870 D21 -3.06259 0.00235 0.00000 0.07926 0.07886 -2.98373 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.93118 -0.00468 0.00000 -0.05579 -0.05620 -0.98738 D24 1.50952 -0.00462 0.00000 -0.03794 -0.03846 1.47107 D25 -1.50952 0.00462 0.00000 0.03794 0.03846 -1.47107 D26 0.70089 -0.00006 0.00000 -0.01785 -0.01774 0.68315 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.93118 0.00468 0.00000 0.05579 0.05620 0.98738 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.70089 0.00006 0.00000 0.01785 0.01774 -0.68315 D31 0.92551 -0.00345 0.00000 -0.07656 -0.07726 0.84826 D32 -1.92489 -0.00270 0.00000 -0.03787 -0.03858 -1.96348 D33 -0.37019 -0.00310 0.00000 -0.11796 -0.11753 -0.48773 D34 3.06259 -0.00235 0.00000 -0.07926 -0.07886 2.98373 D35 -3.13498 -0.00149 0.00000 -0.03807 -0.03777 3.11044 D36 0.29780 -0.00074 0.00000 0.00062 0.00090 0.29870 D37 -0.92551 0.00345 0.00000 0.07656 0.07726 -0.84826 D38 0.37019 0.00310 0.00000 0.11796 0.11753 0.48773 D39 3.13498 0.00149 0.00000 0.03807 0.03777 -3.11044 D40 1.92489 0.00270 0.00000 0.03787 0.03858 1.96348 D41 -3.06259 0.00235 0.00000 0.07926 0.07886 -2.98373 D42 -0.29780 0.00074 0.00000 -0.00062 -0.00090 -0.29870 Item Value Threshold Converged? Maximum Force 0.012230 0.000450 NO RMS Force 0.003581 0.000300 NO Maximum Displacement 0.124395 0.001800 NO RMS Displacement 0.045171 0.001200 NO Predicted change in Energy=-1.031684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556435 0.134765 0.416472 2 6 0 1.117665 -0.449078 -0.760575 3 6 0 0.190486 0.148172 -1.598706 4 6 0 -0.190486 -0.148172 1.598706 5 6 0 -1.117665 0.449078 0.760575 6 6 0 -1.556435 -0.134765 -0.416472 7 1 0 2.256448 -0.418755 1.016315 8 1 0 1.268716 -1.509477 -0.870017 9 1 0 -1.268716 1.509477 0.870017 10 1 0 -1.574127 -1.199498 -0.544833 11 1 0 -2.256448 0.418755 -1.016315 12 1 0 1.574127 1.199498 0.544833 13 1 0 -0.110820 -0.395519 -2.476105 14 1 0 0.084390 1.214120 -1.652968 15 1 0 -0.084390 -1.214120 1.652968 16 1 0 0.110820 0.395519 2.476105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385219 0.000000 3 C 2.434530 1.385219 0.000000 4 C 2.128253 2.714408 3.233636 0.000000 5 C 2.714408 2.849085 2.714408 1.385219 0.000000 6 C 3.233636 2.714408 2.128253 2.434530 1.385219 7 H 1.075274 2.110707 3.380524 2.529798 3.493305 8 H 2.107455 1.076680 2.107455 3.174431 3.491358 9 H 3.174431 3.491358 3.174431 2.107455 1.076680 10 H 3.536210 2.802752 2.457787 2.759440 2.151802 11 H 4.083088 3.493305 2.529798 3.380524 2.110707 12 H 1.072589 2.151802 2.759440 2.457787 2.802752 13 H 3.380524 2.110707 1.075274 4.083088 3.493305 14 H 2.759440 2.151802 1.072589 3.536210 2.802752 15 H 2.457787 2.802752 3.536210 1.072589 2.151802 16 H 2.529798 3.493305 4.083088 1.075274 2.110707 6 7 8 9 10 6 C 0.000000 7 H 4.083088 0.000000 8 H 3.174431 2.392392 0.000000 9 H 2.107455 4.020729 4.310494 0.000000 10 H 1.072589 4.209519 2.878122 3.071420 0.000000 11 H 1.075274 5.019885 4.020729 2.392392 1.818406 12 H 3.536210 1.818406 3.071420 2.878122 4.105369 13 H 2.529798 4.219182 2.392392 4.020729 2.552931 14 H 2.457787 3.809093 3.071420 2.878122 3.131165 15 H 2.759440 2.552931 2.878122 3.071420 2.655157 16 H 3.380524 2.719880 4.020729 2.392392 3.809093 11 12 13 14 15 11 H 0.000000 12 H 4.209519 0.000000 13 H 2.719880 3.809093 0.000000 14 H 2.552931 2.655157 1.818406 0.000000 15 H 3.809093 3.131165 4.209519 4.105369 0.000000 16 H 4.219182 2.552931 5.019885 4.209519 1.818406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.064126 1.217265 2 6 0 0.624827 1.280200 0.000000 3 6 0 0.000000 1.064126 -1.217265 4 6 0 0.000000 -1.064126 1.217265 5 6 0 -0.624827 -1.280200 0.000000 6 6 0 0.000000 -1.064126 -1.217265 7 1 0 0.576034 1.231918 2.109591 8 1 0 1.700616 1.324007 0.000000 9 1 0 -1.700616 -1.324007 0.000000 10 1 0 1.063528 -1.148894 -1.327579 11 1 0 -0.576034 -1.231918 -2.109591 12 1 0 -1.063528 1.148894 1.327579 13 1 0 0.576034 1.231918 -2.109591 14 1 0 -1.063528 1.148894 -1.327579 15 1 0 1.063528 -1.148894 1.327579 16 1 0 -0.576034 -1.231918 2.109591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044339 3.8948211 2.4077255 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6914083624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002642 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.615475470 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009166955 -0.009222232 0.002698302 2 6 0.003335059 0.006482325 -0.002217476 3 6 -0.005958710 -0.009253722 0.007431411 4 6 0.005958710 0.009253722 -0.007431411 5 6 -0.003335059 -0.006482325 0.002217476 6 6 0.009166955 0.009222232 -0.002698302 7 1 0.000659005 0.003061518 0.001939622 8 1 0.002849245 0.001014574 -0.001924555 9 1 -0.002849245 -0.001014574 0.001924555 10 1 -0.001761759 0.000064551 0.003150514 11 1 -0.000659005 -0.003061518 -0.001939622 12 1 0.001761759 -0.000064551 -0.003150514 13 1 -0.001538614 0.003083089 -0.001302516 14 1 0.003578514 -0.000082383 -0.000470264 15 1 -0.003578514 0.000082383 0.000470264 16 1 0.001538614 -0.003083089 0.001302516 ------------------------------------------------------------------- Cartesian Forces: Max 0.009253722 RMS 0.004457413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004581342 RMS 0.001655302 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 --- 0.00534 0.00866 0.01453 0.01459 0.02156 Eigenvalues --- 0.02164 0.02238 0.02246 0.02326 0.02851 Eigenvalues --- 0.02953 0.03518 0.03644 0.03663 0.06418 Eigenvalues --- 0.06608 0.09210 0.09571 0.10098 0.11276 Eigenvalues --- 0.12118 0.12583 0.12968 0.14440 0.15209 Eigenvalues --- 0.15211 0.17919 0.22763 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36077 Eigenvalues --- 0.36120 0.36369 0.36386 0.40825 0.43393 Eigenvalues --- 0.45566 0.455661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D30 D11 D26 1 0.25614 0.25614 0.22802 0.22802 0.22802 D15 D24 D10 D25 D9 1 0.22802 0.22715 0.22715 0.22715 0.22715 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9853 Tangent TS vect // Eig F Eigenval 1 R1 0.03482 -0.00485 0.00000 0.01459 2 R2 -0.65882 0.64768 0.00000 0.00866 3 R3 0.00172 0.00000 -0.01055 0.01453 4 R4 0.00143 0.00000 0.00000 0.00534 5 R5 -0.03482 0.00485 0.00000 0.02156 6 R6 0.00000 0.00000 0.00054 0.02164 7 R7 0.65882 -0.64768 0.00000 0.02238 8 R8 -0.00172 0.00000 0.00000 0.02246 9 R9 -0.00143 0.00000 0.00000 0.02326 10 R10 -0.03482 0.00485 -0.00515 0.02851 11 R11 -0.00143 0.00000 0.00000 0.02953 12 R12 -0.00172 0.00000 0.00000 0.03518 13 R13 0.03482 -0.00485 -0.00191 0.03644 14 R14 0.00000 0.00000 0.00000 0.03663 15 R15 0.00143 0.00000 0.00000 0.06418 16 R16 0.00172 0.00000 -0.00744 0.06608 17 A1 0.07431 -0.07708 0.00000 0.09210 18 A2 0.00039 -0.01530 0.00000 0.09571 19 A3 -0.01033 0.00385 0.00319 0.10098 20 A4 -0.01753 0.02221 0.00000 0.11276 21 A5 0.00617 0.01274 0.00000 0.12118 22 A6 -0.01477 0.01849 0.00000 0.12583 23 A7 0.00000 0.00000 -0.00528 0.12968 24 A8 0.00669 0.00085 0.00000 0.14440 25 A9 -0.00669 -0.00085 0.00000 0.15209 26 A10 -0.07431 0.07708 0.00000 0.15211 27 A11 -0.00039 0.01530 0.00000 0.17919 28 A12 0.01033 -0.00385 0.00204 0.22763 29 A13 0.01753 -0.02221 0.00000 0.36030 30 A14 -0.00617 -0.01274 0.00000 0.36030 31 A15 0.01477 -0.01849 0.00000 0.36030 32 A16 -0.07431 0.07708 0.00000 0.36058 33 A17 -0.00617 -0.01274 0.00000 0.36058 34 A18 0.01753 -0.02221 0.00000 0.36058 35 A19 0.01033 -0.00385 -0.00069 0.36077 36 A20 -0.00039 0.01530 -0.00080 0.36120 37 A21 0.01477 -0.01849 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00077 0.36386 39 A23 -0.00669 -0.00085 0.00023 0.40825 40 A24 0.00669 0.00085 0.00000 0.43393 41 A25 0.07431 -0.07708 0.00000 0.45566 42 A26 0.00617 0.01274 0.00000 0.45566 43 A27 -0.01753 0.02221 0.000001000.00000 44 A28 -0.01033 0.00385 0.000001000.00000 45 A29 0.00039 -0.01530 0.000001000.00000 46 A30 -0.01477 0.01849 0.000001000.00000 47 D1 0.06548 -0.06129 0.000001000.00000 48 D2 0.06666 -0.06114 0.000001000.00000 49 D3 0.05303 -0.03691 0.000001000.00000 50 D4 0.05421 -0.03676 0.000001000.00000 51 D5 -0.01128 -0.01510 0.000001000.00000 52 D6 -0.01010 -0.01495 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03870 -0.01782 0.000001000.00000 55 D9 0.08480 -0.11358 0.000001000.00000 56 D10 -0.08480 0.11358 0.000001000.00000 57 D11 -0.04609 0.09576 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03870 0.01782 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04609 -0.09576 0.000001000.00000 62 D16 0.06548 -0.06129 0.000001000.00000 63 D17 0.05303 -0.03691 0.000001000.00000 64 D18 -0.01128 -0.01510 0.000001000.00000 65 D19 0.06666 -0.06114 0.000001000.00000 66 D20 0.05421 -0.03676 0.000001000.00000 67 D21 -0.01010 -0.01495 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03870 -0.01782 0.000001000.00000 70 D24 0.08480 -0.11358 0.000001000.00000 71 D25 -0.08480 0.11358 0.000001000.00000 72 D26 -0.04609 0.09576 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03870 0.01782 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04609 -0.09576 0.000001000.00000 77 D31 -0.06548 0.06129 0.000001000.00000 78 D32 -0.06666 0.06114 0.000001000.00000 79 D33 0.01128 0.01510 0.000001000.00000 80 D34 0.01010 0.01495 0.000001000.00000 81 D35 -0.05303 0.03691 0.000001000.00000 82 D36 -0.05421 0.03676 0.000001000.00000 83 D37 -0.06548 0.06129 0.000001000.00000 84 D38 0.01128 0.01510 0.000001000.00000 85 D39 -0.05303 0.03691 0.000001000.00000 86 D40 -0.06666 0.06114 0.000001000.00000 87 D41 0.01010 0.01495 0.000001000.00000 88 D42 -0.05421 0.03676 0.000001000.00000 RFO step: Lambda0=1.458570028D-02 Lambda=-7.06914382D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04047854 RMS(Int)= 0.00275018 Iteration 2 RMS(Cart)= 0.00341692 RMS(Int)= 0.00103472 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00103468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103468 ClnCor: largest displacement from symmetrization is 1.90D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61768 0.00003 0.00000 0.00041 0.00044 2.61812 R2 6.11069 -0.00458 0.00000 -0.14345 -0.14393 5.96676 R3 2.03197 -0.00006 0.00000 -0.00041 -0.00041 2.03156 R4 2.02690 -0.00041 0.00000 0.00264 0.00264 2.02954 R5 2.61768 0.00003 0.00000 0.00038 0.00044 2.61812 R6 2.03463 -0.00040 0.00000 0.00018 0.00018 2.03481 R7 6.11069 -0.00458 0.00000 -0.14002 -0.14393 5.96676 R8 2.03197 -0.00006 0.00000 -0.00041 -0.00041 2.03156 R9 2.02690 -0.00041 0.00000 0.00264 0.00264 2.02954 R10 2.61768 0.00003 0.00000 0.00038 0.00044 2.61812 R11 2.02690 -0.00041 0.00000 0.00264 0.00264 2.02954 R12 2.03197 -0.00006 0.00000 -0.00041 -0.00041 2.03156 R13 2.61768 0.00003 0.00000 0.00041 0.00044 2.61812 R14 2.03463 -0.00040 0.00000 0.00018 0.00018 2.03481 R15 2.02690 -0.00041 0.00000 0.00264 0.00264 2.02954 R16 2.03197 -0.00006 0.00000 -0.00041 -0.00041 2.03156 A1 0.97770 0.00042 0.00000 0.03465 0.03481 1.01251 A2 2.05247 0.00222 0.00000 0.02213 0.01902 2.07149 A3 2.12387 -0.00259 0.00000 -0.04866 -0.05040 2.07348 A4 2.38545 0.00249 0.00000 0.05393 0.05289 2.43834 A5 1.70061 -0.00145 0.00000 -0.00430 -0.00318 1.69742 A6 2.01917 -0.00061 0.00000 -0.02130 -0.02308 1.99609 A7 2.14649 -0.00061 0.00000 -0.03859 -0.03830 2.10818 A8 2.04546 0.00024 0.00000 0.01408 0.01356 2.05903 A9 2.04546 0.00024 0.00000 0.01408 0.01356 2.05903 A10 0.97770 0.00042 0.00000 0.03424 0.03481 1.01251 A11 2.05247 0.00222 0.00000 0.02205 0.01902 2.07149 A12 2.12387 -0.00259 0.00000 -0.04864 -0.05040 2.07348 A13 2.38545 0.00249 0.00000 0.05405 0.05289 2.43834 A14 1.70061 -0.00145 0.00000 -0.00423 -0.00318 1.69742 A15 2.01917 -0.00061 0.00000 -0.02120 -0.02308 1.99609 A16 0.97770 0.00042 0.00000 0.03424 0.03481 1.01251 A17 1.70061 -0.00145 0.00000 -0.00423 -0.00318 1.69742 A18 2.38545 0.00249 0.00000 0.05405 0.05289 2.43834 A19 2.12387 -0.00259 0.00000 -0.04864 -0.05040 2.07348 A20 2.05247 0.00222 0.00000 0.02205 0.01902 2.07149 A21 2.01917 -0.00061 0.00000 -0.02120 -0.02308 1.99609 A22 2.14649 -0.00061 0.00000 -0.03859 -0.03830 2.10818 A23 2.04546 0.00024 0.00000 0.01408 0.01356 2.05903 A24 2.04546 0.00024 0.00000 0.01408 0.01356 2.05903 A25 0.97770 0.00042 0.00000 0.03465 0.03481 1.01251 A26 1.70061 -0.00145 0.00000 -0.00430 -0.00318 1.69742 A27 2.38545 0.00249 0.00000 0.05393 0.05289 2.43834 A28 2.12387 -0.00259 0.00000 -0.04866 -0.05040 2.07348 A29 2.05247 0.00222 0.00000 0.02213 0.01902 2.07149 A30 2.01917 -0.00061 0.00000 -0.02130 -0.02308 1.99609 D1 0.84826 -0.00206 0.00000 -0.08257 -0.08381 0.76445 D2 -1.96348 -0.00164 0.00000 -0.04936 -0.05041 -2.01388 D3 3.11044 0.00003 0.00000 -0.02281 -0.02284 3.08759 D4 0.29870 0.00046 0.00000 0.01040 0.01056 0.30926 D5 -0.48773 -0.00248 0.00000 -0.14486 -0.14428 -0.63200 D6 2.98373 -0.00205 0.00000 -0.11165 -0.11087 2.87285 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.98738 0.00228 0.00000 0.06724 0.06778 1.05515 D9 -1.47107 0.00247 0.00000 0.03842 0.03924 -1.43183 D10 1.47107 -0.00247 0.00000 -0.03842 -0.03924 1.43183 D11 -0.68315 -0.00019 0.00000 0.02882 0.02854 -0.65461 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.98738 -0.00228 0.00000 -0.06724 -0.06778 -1.05515 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.68315 0.00019 0.00000 -0.02882 -0.02854 0.65461 D16 -0.84826 0.00206 0.00000 0.08290 0.08381 -0.76445 D17 -3.11044 -0.00003 0.00000 0.02301 0.02284 -3.08759 D18 0.48773 0.00248 0.00000 0.14494 0.14428 0.63200 D19 1.96348 0.00164 0.00000 0.04968 0.05041 2.01388 D20 -0.29870 -0.00046 0.00000 -0.01020 -0.01056 -0.30926 D21 -2.98373 0.00205 0.00000 0.11173 0.11087 -2.87285 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -0.98738 -0.00228 0.00000 -0.06714 -0.06778 -1.05515 D24 1.47107 -0.00247 0.00000 -0.03782 -0.03924 1.43183 D25 -1.47107 0.00247 0.00000 0.03782 0.03924 -1.43183 D26 0.68315 0.00019 0.00000 -0.02933 -0.02854 0.65461 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.98738 0.00228 0.00000 0.06714 0.06778 1.05515 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.68315 -0.00019 0.00000 0.02933 0.02854 -0.65461 D31 0.84826 -0.00206 0.00000 -0.08290 -0.08381 0.76445 D32 -1.96348 -0.00164 0.00000 -0.04968 -0.05041 -2.01388 D33 -0.48773 -0.00248 0.00000 -0.14494 -0.14428 -0.63200 D34 2.98373 -0.00205 0.00000 -0.11173 -0.11087 2.87285 D35 3.11044 0.00003 0.00000 -0.02301 -0.02284 3.08759 D36 0.29870 0.00046 0.00000 0.01020 0.01056 0.30926 D37 -0.84826 0.00206 0.00000 0.08257 0.08381 -0.76445 D38 0.48773 0.00248 0.00000 0.14486 0.14428 0.63200 D39 -3.11044 -0.00003 0.00000 0.02281 0.02284 -3.08759 D40 1.96348 0.00164 0.00000 0.04936 0.05041 2.01388 D41 -2.98373 0.00205 0.00000 0.11165 0.11087 -2.87285 D42 -0.29870 -0.00046 0.00000 -0.01040 -0.01056 -0.30926 Item Value Threshold Converged? Maximum Force 0.004581 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.118146 0.001800 NO RMS Displacement 0.040162 0.001200 NO Predicted change in Energy=-4.486732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515283 0.111271 0.428888 2 6 0 1.132617 -0.466420 -0.770825 3 6 0 0.163566 0.124538 -1.565294 4 6 0 -0.163566 -0.124538 1.565294 5 6 0 -1.132617 0.466420 0.770825 6 6 0 -1.515283 -0.111271 -0.428888 7 1 0 2.233533 -0.401628 1.042723 8 1 0 1.331236 -1.515200 -0.912433 9 1 0 -1.331236 1.515200 0.912433 10 1 0 -1.558709 -1.182224 -0.496872 11 1 0 -2.233533 0.401628 -1.042723 12 1 0 1.558709 1.182224 0.496872 13 1 0 -0.143731 -0.378295 -2.464443 14 1 0 0.123122 1.196314 -1.621044 15 1 0 -0.123122 -1.196314 1.621044 16 1 0 0.143731 0.378295 2.464443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385450 0.000000 3 C 2.409165 1.385450 0.000000 4 C 2.040970 2.693404 3.157472 0.000000 5 C 2.693404 2.894506 2.693404 1.385450 0.000000 6 C 3.157472 2.693404 2.040970 2.409165 1.385450 7 H 1.075054 2.122539 3.370959 2.468996 3.486890 8 H 2.116228 1.076773 2.116228 3.210530 3.582003 9 H 3.210530 3.582003 3.210530 2.116228 1.076773 10 H 3.461154 2.798332 2.411511 2.705116 2.122884 11 H 4.037767 3.486890 2.468996 3.370959 2.122539 12 H 1.073987 2.122884 2.705116 2.411511 2.798332 13 H 3.370959 2.122539 1.075054 4.037767 3.486890 14 H 2.705116 2.122884 1.073987 3.461154 2.798332 15 H 2.411511 2.798332 3.461154 1.073987 2.122884 16 H 2.468996 3.486890 4.037767 1.075054 2.122539 6 7 8 9 10 6 C 0.000000 7 H 4.037767 0.000000 8 H 3.210530 2.424214 0.000000 9 H 2.116228 4.049541 4.427439 0.000000 10 H 1.073987 4.166627 2.938596 3.051881 0.000000 11 H 1.075054 4.994895 4.049541 2.424214 1.806081 12 H 3.461154 1.806081 3.051881 2.938596 4.036885 13 H 2.468996 4.236996 2.424214 4.049541 2.553390 14 H 2.411511 3.755384 3.051881 2.938596 3.122461 15 H 2.705116 2.553390 2.938596 3.051881 2.558647 16 H 3.370959 2.645154 4.049541 2.424214 3.755384 11 12 13 14 15 11 H 0.000000 12 H 4.166627 0.000000 13 H 2.645154 3.755384 0.000000 14 H 2.553390 2.558647 1.806081 0.000000 15 H 3.755384 3.122461 4.166627 4.036885 0.000000 16 H 4.236996 2.553390 4.994895 4.166627 1.806081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.020485 1.204582 2 6 0 0.621597 1.306965 0.000000 3 6 0 0.000000 1.020485 -1.204582 4 6 0 0.000000 -1.020485 1.204582 5 6 0 -0.621597 -1.306965 0.000000 6 6 0 0.000000 -1.020485 -1.204582 7 1 0 0.533372 1.210258 2.118498 8 1 0 1.691544 1.428017 0.000000 9 1 0 -1.691544 -1.428017 0.000000 10 1 0 1.064459 -1.142089 -1.279324 11 1 0 -0.533372 -1.210258 -2.118498 12 1 0 -1.064459 1.142089 1.279324 13 1 0 0.533372 1.210258 -2.118498 14 1 0 -1.064459 1.142089 -1.279324 15 1 0 1.064459 -1.142089 1.279324 16 1 0 -0.533372 -1.210258 2.118498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6054589 3.9790143 2.4538304 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4036381921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.32D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005314 Ang= -0.61 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.619092881 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002237 0.000621403 0.002006463 2 6 -0.001523618 -0.004217700 0.001004694 3 6 -0.001859043 0.000639672 -0.000739474 4 6 0.001859043 -0.000639672 0.000739474 5 6 0.001523618 0.004217700 -0.001004694 6 6 -0.000002237 -0.000621403 -0.002006463 7 1 0.000734868 0.000767057 0.000792957 8 1 0.000073579 0.000434096 -0.000046986 9 1 -0.000073579 -0.000434096 0.000046986 10 1 0.000291588 -0.000086561 -0.001060464 11 1 -0.000734868 -0.000767057 -0.000792957 12 1 -0.000291588 0.000086561 0.001060464 13 1 -0.000459610 0.000778781 -0.000969251 14 1 -0.001092484 0.000094423 -0.000121094 15 1 0.001092484 -0.000094423 0.000121094 16 1 0.000459610 -0.000778781 0.000969251 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217700 RMS 0.001226250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004307668 RMS 0.001307951 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 --- 0.00536 0.00829 0.01439 0.01872 0.02157 Eigenvalues --- 0.02172 0.02193 0.02204 0.02365 0.02777 Eigenvalues --- 0.03082 0.03734 0.03814 0.04099 0.06165 Eigenvalues --- 0.06378 0.08545 0.09055 0.09848 0.11037 Eigenvalues --- 0.11879 0.12533 0.12777 0.14981 0.14997 Eigenvalues --- 0.15465 0.18148 0.22770 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36081 Eigenvalues --- 0.36120 0.36369 0.36387 0.41513 0.43397 Eigenvalues --- 0.45566 0.455661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D11 D30 D15 1 0.26677 0.26677 0.23127 0.23127 0.23127 D26 D10 D24 D9 D25 1 0.23127 0.22920 0.22920 0.22920 0.22920 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9714 Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.00527 0.00000 0.01439 2 R2 -0.65895 0.63460 0.00000 0.00829 3 R3 0.00172 0.00000 0.00000 0.00536 4 R4 0.00143 0.00000 -0.00146 0.01872 5 R5 -0.03260 0.00527 0.00000 0.02157 6 R6 0.00000 0.00000 0.00000 0.02172 7 R7 0.65895 -0.63460 0.00020 0.02193 8 R8 -0.00172 0.00000 0.00000 0.02204 9 R9 -0.00143 0.00000 0.00000 0.02365 10 R10 -0.03260 0.00527 -0.00122 0.02777 11 R11 -0.00143 0.00000 0.00000 0.03082 12 R12 -0.00172 0.00000 0.00000 0.03734 13 R13 0.03260 -0.00527 0.00000 0.03814 14 R14 0.00000 0.00000 -0.00382 0.04099 15 R15 0.00143 0.00000 -0.00128 0.06165 16 R16 0.00172 0.00000 0.00000 0.06378 17 A1 0.07429 -0.07564 0.00000 0.08545 18 A2 -0.00176 -0.02059 0.00000 0.09055 19 A3 -0.01476 0.00057 0.00000 0.09848 20 A4 -0.01720 0.02417 0.00000 0.11037 21 A5 0.00884 0.01552 0.00000 0.11879 22 A6 -0.01582 0.02006 0.00000 0.12533 23 A7 0.00000 0.00000 0.00014 0.12777 24 A8 0.00877 0.00104 0.00000 0.14981 25 A9 -0.00877 -0.00104 0.00000 0.14997 26 A10 -0.07429 0.07564 0.00000 0.15465 27 A11 0.00176 0.02059 0.00000 0.18148 28 A12 0.01476 -0.00057 0.00618 0.22770 29 A13 0.01720 -0.02417 0.00000 0.36030 30 A14 -0.00884 -0.01552 0.00000 0.36030 31 A15 0.01582 -0.02006 0.00000 0.36030 32 A16 -0.07429 0.07564 0.00000 0.36058 33 A17 -0.00884 -0.01552 0.00000 0.36058 34 A18 0.01720 -0.02417 0.00000 0.36058 35 A19 0.01476 -0.00057 0.00083 0.36081 36 A20 0.00176 0.02059 -0.00054 0.36120 37 A21 0.01582 -0.02006 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00066 0.36387 39 A23 -0.00877 -0.00104 0.00954 0.41513 40 A24 0.00877 0.00104 0.00000 0.43397 41 A25 0.07429 -0.07564 0.00000 0.45566 42 A26 0.00884 0.01552 0.00000 0.45566 43 A27 -0.01720 0.02417 0.000001000.00000 44 A28 -0.01476 0.00057 0.000001000.00000 45 A29 -0.00176 -0.02059 0.000001000.00000 46 A30 -0.01582 0.02006 0.000001000.00000 47 D1 0.06141 -0.05669 0.000001000.00000 48 D2 0.06318 -0.05648 0.000001000.00000 49 D3 0.05379 -0.03332 0.000001000.00000 50 D4 0.05556 -0.03311 0.000001000.00000 51 D5 -0.01101 -0.02676 0.000001000.00000 52 D6 -0.00924 -0.02655 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03881 -0.00636 0.000001000.00000 55 D9 0.08715 -0.12798 0.000001000.00000 56 D10 -0.08715 0.12798 0.000001000.00000 57 D11 -0.04834 0.12162 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03881 0.00636 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04834 -0.12162 0.000001000.00000 62 D16 0.06141 -0.05669 0.000001000.00000 63 D17 0.05379 -0.03332 0.000001000.00000 64 D18 -0.01101 -0.02676 0.000001000.00000 65 D19 0.06318 -0.05648 0.000001000.00000 66 D20 0.05556 -0.03311 0.000001000.00000 67 D21 -0.00924 -0.02655 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03881 -0.00636 0.000001000.00000 70 D24 0.08715 -0.12798 0.000001000.00000 71 D25 -0.08715 0.12798 0.000001000.00000 72 D26 -0.04834 0.12162 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03881 0.00636 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04834 -0.12162 0.000001000.00000 77 D31 -0.06141 0.05669 0.000001000.00000 78 D32 -0.06318 0.05648 0.000001000.00000 79 D33 0.01101 0.02676 0.000001000.00000 80 D34 0.00924 0.02655 0.000001000.00000 81 D35 -0.05379 0.03332 0.000001000.00000 82 D36 -0.05556 0.03311 0.000001000.00000 83 D37 -0.06141 0.05669 0.000001000.00000 84 D38 0.01101 0.02676 0.000001000.00000 85 D39 -0.05379 0.03332 0.000001000.00000 86 D40 -0.06318 0.05648 0.000001000.00000 87 D41 0.00924 0.02655 0.000001000.00000 88 D42 -0.05556 0.03311 0.000001000.00000 RFO step: Lambda0=1.439312589D-02 Lambda=-9.25530208D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02783675 RMS(Int)= 0.00021718 Iteration 2 RMS(Cart)= 0.00029091 RMS(Int)= 0.00009165 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009165 ClnCor: largest displacement from symmetrization is 4.22D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61812 0.00431 0.00000 0.01013 0.00997 2.62809 R2 5.96676 -0.00240 0.00000 -0.07467 -0.07452 5.89224 R3 2.03156 0.00058 0.00000 0.00171 0.00171 2.03327 R4 2.02954 0.00014 0.00000 0.00127 0.00127 2.03081 R5 2.61812 0.00431 0.00000 0.01013 0.00997 2.62809 R6 2.03481 -0.00040 0.00000 -0.00083 -0.00083 2.03398 R7 5.96676 -0.00240 0.00000 -0.07467 -0.07452 5.89224 R8 2.03156 0.00058 0.00000 0.00171 0.00171 2.03327 R9 2.02954 0.00014 0.00000 0.00127 0.00127 2.03081 R10 2.61812 0.00431 0.00000 0.01013 0.00997 2.62809 R11 2.02954 0.00014 0.00000 0.00127 0.00127 2.03081 R12 2.03156 0.00058 0.00000 0.00171 0.00171 2.03327 R13 2.61812 0.00431 0.00000 0.01013 0.00997 2.62809 R14 2.03481 -0.00040 0.00000 -0.00083 -0.00083 2.03398 R15 2.02954 0.00014 0.00000 0.00127 0.00127 2.03081 R16 2.03156 0.00058 0.00000 0.00171 0.00171 2.03327 A1 1.01251 -0.00266 0.00000 -0.00967 -0.00975 1.00276 A2 2.07149 0.00177 0.00000 0.00523 0.00540 2.07689 A3 2.07348 0.00022 0.00000 0.00632 0.00622 2.07970 A4 2.43834 0.00106 0.00000 0.01725 0.01727 2.45561 A5 1.69742 0.00041 0.00000 -0.00565 -0.00556 1.69186 A6 1.99609 -0.00115 0.00000 -0.00909 -0.00913 1.98695 A7 2.10818 0.00015 0.00000 -0.00710 -0.00738 2.10081 A8 2.05903 -0.00006 0.00000 0.00347 0.00359 2.06261 A9 2.05903 -0.00006 0.00000 0.00347 0.00359 2.06261 A10 1.01251 -0.00266 0.00000 -0.00967 -0.00975 1.00276 A11 2.07149 0.00177 0.00000 0.00523 0.00540 2.07689 A12 2.07348 0.00022 0.00000 0.00632 0.00622 2.07970 A13 2.43834 0.00106 0.00000 0.01725 0.01727 2.45561 A14 1.69742 0.00041 0.00000 -0.00565 -0.00556 1.69186 A15 1.99609 -0.00115 0.00000 -0.00909 -0.00913 1.98695 A16 1.01251 -0.00266 0.00000 -0.00967 -0.00975 1.00276 A17 1.69742 0.00041 0.00000 -0.00565 -0.00556 1.69186 A18 2.43834 0.00106 0.00000 0.01725 0.01727 2.45561 A19 2.07348 0.00022 0.00000 0.00632 0.00622 2.07970 A20 2.07149 0.00177 0.00000 0.00523 0.00540 2.07689 A21 1.99609 -0.00115 0.00000 -0.00909 -0.00913 1.98695 A22 2.10818 0.00015 0.00000 -0.00710 -0.00738 2.10081 A23 2.05903 -0.00006 0.00000 0.00347 0.00359 2.06261 A24 2.05903 -0.00006 0.00000 0.00347 0.00359 2.06261 A25 1.01251 -0.00266 0.00000 -0.00967 -0.00975 1.00276 A26 1.69742 0.00041 0.00000 -0.00565 -0.00556 1.69186 A27 2.43834 0.00106 0.00000 0.01725 0.01727 2.45561 A28 2.07348 0.00022 0.00000 0.00632 0.00622 2.07970 A29 2.07149 0.00177 0.00000 0.00523 0.00540 2.07689 A30 1.99609 -0.00115 0.00000 -0.00909 -0.00913 1.98695 D1 0.76445 -0.00053 0.00000 -0.01618 -0.01629 0.74816 D2 -2.01388 -0.00059 0.00000 -0.01644 -0.01648 -2.03037 D3 3.08759 -0.00032 0.00000 0.00097 0.00089 3.08848 D4 0.30926 -0.00038 0.00000 0.00071 0.00069 0.30996 D5 -0.63200 0.00085 0.00000 0.00256 0.00257 -0.62944 D6 2.87285 0.00079 0.00000 0.00230 0.00237 2.87522 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05515 -0.00055 0.00000 -0.01322 -0.01328 1.04188 D9 -1.43183 -0.00058 0.00000 -0.01027 -0.01037 -1.44220 D10 1.43183 0.00058 0.00000 0.01027 0.01037 1.44220 D11 -0.65461 0.00003 0.00000 -0.00295 -0.00291 -0.65752 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05515 0.00055 0.00000 0.01322 0.01328 -1.04188 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65461 -0.00003 0.00000 0.00295 0.00291 0.65752 D16 -0.76445 0.00053 0.00000 0.01618 0.01629 -0.74816 D17 -3.08759 0.00032 0.00000 -0.00097 -0.00089 -3.08848 D18 0.63200 -0.00085 0.00000 -0.00256 -0.00257 0.62944 D19 2.01388 0.00059 0.00000 0.01644 0.01648 2.03037 D20 -0.30926 0.00038 0.00000 -0.00071 -0.00069 -0.30996 D21 -2.87285 -0.00079 0.00000 -0.00230 -0.00237 -2.87522 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05515 0.00055 0.00000 0.01322 0.01328 -1.04188 D24 1.43183 0.00058 0.00000 0.01027 0.01037 1.44220 D25 -1.43183 -0.00058 0.00000 -0.01027 -0.01037 -1.44220 D26 0.65461 -0.00003 0.00000 0.00295 0.00291 0.65752 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05515 -0.00055 0.00000 -0.01322 -0.01328 1.04188 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65461 0.00003 0.00000 -0.00295 -0.00291 -0.65752 D31 0.76445 -0.00053 0.00000 -0.01618 -0.01629 0.74816 D32 -2.01388 -0.00059 0.00000 -0.01644 -0.01648 -2.03037 D33 -0.63200 0.00085 0.00000 0.00256 0.00257 -0.62944 D34 2.87285 0.00079 0.00000 0.00230 0.00237 2.87522 D35 3.08759 -0.00032 0.00000 0.00097 0.00089 3.08848 D36 0.30926 -0.00038 0.00000 0.00071 0.00069 0.30996 D37 -0.76445 0.00053 0.00000 0.01618 0.01629 -0.74816 D38 0.63200 -0.00085 0.00000 -0.00256 -0.00257 0.62944 D39 -3.08759 0.00032 0.00000 -0.00097 -0.00089 -3.08848 D40 2.01388 0.00059 0.00000 0.01644 0.01648 2.03037 D41 -2.87285 -0.00079 0.00000 -0.00230 -0.00237 -2.87522 D42 -0.30926 0.00038 0.00000 -0.00071 -0.00069 -0.30996 Item Value Threshold Converged? Maximum Force 0.004308 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.070879 0.001800 NO RMS Displacement 0.027926 0.001200 NO Predicted change in Energy=-4.739072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489191 0.106018 0.449009 2 6 0 1.110697 -0.475995 -0.756031 3 6 0 0.135180 0.119308 -1.548558 4 6 0 -0.135180 -0.119308 1.548558 5 6 0 -1.110697 0.475995 0.756031 6 6 0 -1.489191 -0.106018 -0.449009 7 1 0 2.210011 -0.398580 1.068276 8 1 0 1.314004 -1.522994 -0.900805 9 1 0 -1.314004 1.522994 0.900805 10 1 0 -1.526114 -1.177406 -0.524222 11 1 0 -2.210011 0.398580 -1.068276 12 1 0 1.526114 1.177406 0.524222 13 1 0 -0.176159 -0.375159 -2.452030 14 1 0 0.085615 1.191545 -1.600940 15 1 0 -0.085615 -1.191545 1.600940 16 1 0 0.176159 0.375159 2.452030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390726 0.000000 3 C 2.413254 1.390726 0.000000 4 C 1.974426 2.643968 3.118037 0.000000 5 C 2.643968 2.850826 2.643968 1.390726 0.000000 6 C 3.118037 2.643968 1.974426 2.413254 1.390726 7 H 1.075961 2.131333 3.379490 2.410101 3.448113 8 H 2.122820 1.076336 2.122820 3.173302 3.552498 9 H 3.173302 3.552498 3.173302 2.122820 1.076336 10 H 3.418541 2.738337 2.343209 2.711215 2.131984 11 H 4.008970 3.448113 2.410101 3.379490 2.131333 12 H 1.074660 2.131984 2.711215 2.343209 2.738337 13 H 3.379490 2.131333 1.075961 4.008970 3.448113 14 H 2.711215 2.131984 1.074660 3.418541 2.738337 15 H 2.343209 2.738337 3.418541 1.074660 2.131984 16 H 2.410101 3.448113 4.008970 1.075961 2.131333 6 7 8 9 10 6 C 0.000000 7 H 4.008970 0.000000 8 H 3.173302 2.438117 0.000000 9 H 2.122820 4.017360 4.407977 0.000000 10 H 1.074660 4.135366 2.885744 3.060695 0.000000 11 H 1.075961 4.973622 4.017360 2.438117 1.802066 12 H 3.418541 1.802066 3.060695 2.885744 3.995056 13 H 2.410101 4.252871 2.438117 4.017360 2.486448 14 H 2.343209 3.763811 3.060695 2.885744 3.060870 15 H 2.711215 2.486448 2.885744 3.060695 2.567402 16 H 3.379490 2.578760 4.017360 2.438117 3.763811 11 12 13 14 15 11 H 0.000000 12 H 4.135366 0.000000 13 H 2.578760 3.763811 0.000000 14 H 2.486448 2.567402 1.802066 0.000000 15 H 3.763811 3.060870 4.135366 3.995056 0.000000 16 H 4.252871 2.486448 4.973622 4.135366 1.802066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.987213 1.206627 2 6 0 0.626228 1.280485 0.000000 3 6 0 0.000000 0.987213 -1.206627 4 6 0 0.000000 -0.987213 1.206627 5 6 0 -0.626228 -1.280485 0.000000 6 6 0 0.000000 -0.987213 -1.206627 7 1 0 0.524717 1.177783 2.126435 8 1 0 1.694878 1.408884 0.000000 9 1 0 -1.694878 -1.408884 0.000000 10 1 0 1.066155 -1.097973 -1.283701 11 1 0 -0.524717 -1.177783 -2.126435 12 1 0 -1.066155 1.097973 1.283701 13 1 0 0.524717 1.177783 -2.126435 14 1 0 -1.066155 1.097973 -1.283701 15 1 0 1.066155 -1.097973 1.283701 16 1 0 -0.524717 -1.177783 2.126435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917224 4.1602167 2.5151972 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0818506687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.28D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001174 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.618630889 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000955891 0.001090406 -0.001059655 2 6 0.002947079 0.000629023 -0.001993435 3 6 0.001345060 0.001086586 -0.000485516 4 6 -0.001345060 -0.001086586 0.000485516 5 6 -0.002947079 -0.000629023 0.001993435 6 6 -0.000955891 -0.001090406 0.001059655 7 1 0.001115554 0.000338795 -0.000794712 8 1 -0.000069225 0.000404703 0.000049616 9 1 0.000069225 -0.000404703 -0.000049616 10 1 -0.002051604 0.000316416 0.001603166 11 1 -0.001115554 -0.000338795 0.000794712 12 1 0.002051604 -0.000316416 -0.001603166 13 1 0.001153460 0.000338423 -0.000738789 14 1 0.002247055 -0.000318335 -0.001314819 15 1 -0.002247055 0.000318335 0.001314819 16 1 -0.001153460 -0.000338423 0.000738789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947079 RMS 0.001248620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007661764 RMS 0.002184517 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00165 0.00542 0.00803 0.01404 0.02108 Eigenvalues --- 0.02109 0.02189 0.02217 0.02305 0.02923 Eigenvalues --- 0.03041 0.03656 0.03702 0.05389 0.06397 Eigenvalues --- 0.07055 0.08519 0.09026 0.10969 0.11119 Eigenvalues --- 0.11972 0.12598 0.13262 0.14967 0.14986 Eigenvalues --- 0.15626 0.18158 0.30314 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36078 Eigenvalues --- 0.36120 0.36369 0.36389 0.43316 0.45566 Eigenvalues --- 0.45566 0.460591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D21 D41 D6 1 0.30985 0.30985 -0.23965 -0.23965 0.23965 D34 D18 D5 D38 D33 1 0.23965 -0.20543 0.20543 -0.20543 0.20543 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9703 Tangent TS vect // Eig F Eigenval 1 R1 0.03239 -0.00516 0.00000 0.01404 2 R2 -0.65957 0.63376 0.00000 0.00542 3 R3 0.00172 0.00000 0.00000 0.00803 4 R4 0.00143 0.00000 -0.00030 -0.00165 5 R5 -0.03239 0.00516 0.00000 0.02108 6 R6 0.00000 0.00000 0.00000 0.02109 7 R7 0.65957 -0.63376 0.00000 0.02189 8 R8 -0.00172 0.00000 -0.00027 0.02217 9 R9 -0.00143 0.00000 0.00000 0.02305 10 R10 -0.03239 0.00516 -0.00066 0.02923 11 R11 -0.00143 0.00000 0.00000 0.03041 12 R12 -0.00172 0.00000 0.00000 0.03656 13 R13 0.03239 -0.00516 0.00000 0.03702 14 R14 0.00000 0.00000 0.00086 0.05389 15 R15 0.00143 0.00000 0.00000 0.06397 16 R16 0.00172 0.00000 0.00352 0.07055 17 A1 0.07225 -0.07357 0.00000 0.08519 18 A2 -0.00206 -0.02108 0.00000 0.09026 19 A3 -0.01394 0.00063 0.00426 0.10969 20 A4 -0.01628 0.02422 0.00000 0.11119 21 A5 0.00839 0.01536 0.00000 0.11972 22 A6 -0.01572 0.01986 0.00000 0.12598 23 A7 0.00000 0.00000 0.00326 0.13262 24 A8 0.00901 0.00107 0.00000 0.14967 25 A9 -0.00901 -0.00107 0.00000 0.14986 26 A10 -0.07225 0.07357 0.00000 0.15626 27 A11 0.00206 0.02108 0.00000 0.18158 28 A12 0.01394 -0.00063 -0.01316 0.30314 29 A13 0.01628 -0.02422 0.00000 0.36030 30 A14 -0.00839 -0.01536 0.00000 0.36030 31 A15 0.01572 -0.01986 0.00000 0.36030 32 A16 -0.07225 0.07357 0.00000 0.36058 33 A17 -0.00839 -0.01536 0.00000 0.36058 34 A18 0.01628 -0.02422 0.00000 0.36058 35 A19 0.01394 -0.00063 0.00028 0.36078 36 A20 0.00206 0.02108 -0.00037 0.36120 37 A21 0.01572 -0.01986 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00066 0.36389 39 A23 -0.00901 -0.00107 0.00000 0.43316 40 A24 0.00901 0.00107 0.00000 0.45566 41 A25 0.07225 -0.07357 0.00000 0.45566 42 A26 0.00839 0.01536 -0.01427 0.46059 43 A27 -0.01628 0.02422 0.000001000.00000 44 A28 -0.01394 0.00063 0.000001000.00000 45 A29 -0.00206 -0.02108 0.000001000.00000 46 A30 -0.01572 0.01986 0.000001000.00000 47 D1 0.06110 -0.05625 0.000001000.00000 48 D2 0.06294 -0.05604 0.000001000.00000 49 D3 0.05343 -0.03115 0.000001000.00000 50 D4 0.05526 -0.03094 0.000001000.00000 51 D5 -0.01110 -0.02587 0.000001000.00000 52 D6 -0.00927 -0.02565 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03922 -0.00758 0.000001000.00000 55 D9 0.08754 -0.13112 0.000001000.00000 56 D10 -0.08754 0.13112 0.000001000.00000 57 D11 -0.04832 0.12354 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03922 0.00758 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04832 -0.12354 0.000001000.00000 62 D16 0.06110 -0.05625 0.000001000.00000 63 D17 0.05343 -0.03115 0.000001000.00000 64 D18 -0.01110 -0.02587 0.000001000.00000 65 D19 0.06294 -0.05604 0.000001000.00000 66 D20 0.05526 -0.03094 0.000001000.00000 67 D21 -0.00927 -0.02565 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03922 -0.00758 0.000001000.00000 70 D24 0.08754 -0.13112 0.000001000.00000 71 D25 -0.08754 0.13112 0.000001000.00000 72 D26 -0.04832 0.12354 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03922 0.00758 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04832 -0.12354 0.000001000.00000 77 D31 -0.06110 0.05625 0.000001000.00000 78 D32 -0.06294 0.05604 0.000001000.00000 79 D33 0.01110 0.02587 0.000001000.00000 80 D34 0.00927 0.02565 0.000001000.00000 81 D35 -0.05343 0.03115 0.000001000.00000 82 D36 -0.05526 0.03094 0.000001000.00000 83 D37 -0.06110 0.05625 0.000001000.00000 84 D38 0.01110 0.02587 0.000001000.00000 85 D39 -0.05343 0.03115 0.000001000.00000 86 D40 -0.06294 0.05604 0.000001000.00000 87 D41 0.00927 0.02565 0.000001000.00000 88 D42 -0.05526 0.03094 0.000001000.00000 RFO step: Lambda0=1.404441715D-02 Lambda=-1.24262891D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.04652581 RMS(Int)= 0.00258501 Iteration 2 RMS(Cart)= 0.00256712 RMS(Int)= 0.00163652 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00163651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163651 ClnCor: largest displacement from symmetrization is 4.45D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62809 -0.00370 0.00000 -0.00571 -0.00533 2.62276 R2 5.89224 0.00766 0.00000 -0.13744 -0.13779 5.75445 R3 2.03327 0.00013 0.00000 0.00307 0.00307 2.03634 R4 2.03081 -0.00036 0.00000 0.00175 0.00175 2.03256 R5 2.62809 -0.00370 0.00000 -0.00571 -0.00533 2.62276 R6 2.03398 -0.00041 0.00000 -0.00285 -0.00285 2.03113 R7 5.89224 0.00766 0.00000 -0.13744 -0.13779 5.75445 R8 2.03327 0.00013 0.00000 0.00307 0.00307 2.03634 R9 2.03081 -0.00036 0.00000 0.00175 0.00175 2.03256 R10 2.62809 -0.00370 0.00000 -0.00571 -0.00533 2.62276 R11 2.03081 -0.00036 0.00000 0.00175 0.00175 2.03256 R12 2.03327 0.00013 0.00000 0.00307 0.00307 2.03634 R13 2.62809 -0.00370 0.00000 -0.00571 -0.00533 2.62276 R14 2.03398 -0.00041 0.00000 -0.00285 -0.00285 2.03113 R15 2.03081 -0.00036 0.00000 0.00175 0.00175 2.03256 R16 2.03327 0.00013 0.00000 0.00307 0.00307 2.03634 A1 1.00276 0.00449 0.00000 0.03642 0.03753 1.04029 A2 2.07689 -0.00246 0.00000 -0.01604 -0.01943 2.05746 A3 2.07970 -0.00028 0.00000 -0.03279 -0.03573 2.04397 A4 2.45561 -0.00099 0.00000 0.07035 0.07001 2.52562 A5 1.69186 0.00019 0.00000 0.01507 0.01490 1.70677 A6 1.98695 0.00054 0.00000 -0.03397 -0.03915 1.94780 A7 2.10081 -0.00269 0.00000 -0.06601 -0.06527 2.03553 A8 2.06261 0.00148 0.00000 0.03616 0.03589 2.09851 A9 2.06261 0.00148 0.00000 0.03616 0.03589 2.09851 A10 1.00276 0.00449 0.00000 0.03642 0.03753 1.04029 A11 2.07689 -0.00246 0.00000 -0.01604 -0.01943 2.05746 A12 2.07970 -0.00028 0.00000 -0.03279 -0.03573 2.04397 A13 2.45561 -0.00099 0.00000 0.07035 0.07001 2.52562 A14 1.69186 0.00019 0.00000 0.01507 0.01490 1.70677 A15 1.98695 0.00054 0.00000 -0.03397 -0.03915 1.94780 A16 1.00276 0.00449 0.00000 0.03642 0.03753 1.04029 A17 1.69186 0.00019 0.00000 0.01507 0.01490 1.70677 A18 2.45561 -0.00099 0.00000 0.07035 0.07001 2.52562 A19 2.07970 -0.00028 0.00000 -0.03279 -0.03573 2.04397 A20 2.07689 -0.00246 0.00000 -0.01604 -0.01943 2.05746 A21 1.98695 0.00054 0.00000 -0.03397 -0.03915 1.94780 A22 2.10081 -0.00269 0.00000 -0.06601 -0.06527 2.03553 A23 2.06261 0.00148 0.00000 0.03616 0.03589 2.09851 A24 2.06261 0.00148 0.00000 0.03616 0.03589 2.09851 A25 1.00276 0.00449 0.00000 0.03642 0.03753 1.04029 A26 1.69186 0.00019 0.00000 0.01507 0.01490 1.70677 A27 2.45561 -0.00099 0.00000 0.07035 0.07001 2.52562 A28 2.07970 -0.00028 0.00000 -0.03279 -0.03573 2.04397 A29 2.07689 -0.00246 0.00000 -0.01604 -0.01943 2.05746 A30 1.98695 0.00054 0.00000 -0.03397 -0.03915 1.94780 D1 0.74816 0.00229 0.00000 -0.04338 -0.04339 0.70477 D2 -2.03037 0.00115 0.00000 -0.07069 -0.07086 -2.10123 D3 3.08848 0.00265 0.00000 0.05200 0.05070 3.13918 D4 0.30996 0.00151 0.00000 0.02469 0.02323 0.33319 D5 -0.62944 -0.00130 0.00000 -0.11424 -0.11251 -0.74194 D6 2.87522 -0.00244 0.00000 -0.14156 -0.13998 2.73525 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04188 0.00150 0.00000 0.05816 0.05880 1.10067 D9 -1.44220 0.00158 0.00000 -0.01879 -0.01862 -1.46081 D10 1.44220 -0.00158 0.00000 0.01879 0.01862 1.46081 D11 -0.65752 -0.00008 0.00000 0.07695 0.07741 -0.58011 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04188 -0.00150 0.00000 -0.05816 -0.05880 -1.10067 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65752 0.00008 0.00000 -0.07695 -0.07741 0.58011 D16 -0.74816 -0.00229 0.00000 0.04338 0.04339 -0.70477 D17 -3.08848 -0.00265 0.00000 -0.05200 -0.05070 -3.13918 D18 0.62944 0.00130 0.00000 0.11424 0.11251 0.74194 D19 2.03037 -0.00115 0.00000 0.07069 0.07086 2.10123 D20 -0.30996 -0.00151 0.00000 -0.02469 -0.02323 -0.33319 D21 -2.87522 0.00244 0.00000 0.14156 0.13998 -2.73525 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04188 -0.00150 0.00000 -0.05816 -0.05880 -1.10067 D24 1.44220 -0.00158 0.00000 0.01879 0.01862 1.46081 D25 -1.44220 0.00158 0.00000 -0.01879 -0.01862 -1.46081 D26 0.65752 0.00008 0.00000 -0.07695 -0.07741 0.58011 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04188 0.00150 0.00000 0.05816 0.05880 1.10067 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65752 -0.00008 0.00000 0.07695 0.07741 -0.58011 D31 0.74816 0.00229 0.00000 -0.04338 -0.04339 0.70477 D32 -2.03037 0.00115 0.00000 -0.07069 -0.07086 -2.10123 D33 -0.62944 -0.00130 0.00000 -0.11424 -0.11251 -0.74194 D34 2.87522 -0.00244 0.00000 -0.14156 -0.13998 2.73525 D35 3.08848 0.00265 0.00000 0.05200 0.05070 3.13918 D36 0.30996 0.00151 0.00000 0.02469 0.02323 0.33319 D37 -0.74816 -0.00229 0.00000 0.04338 0.04339 -0.70477 D38 0.62944 0.00130 0.00000 0.11424 0.11251 0.74194 D39 -3.08848 -0.00265 0.00000 -0.05200 -0.05070 -3.13918 D40 2.03037 -0.00115 0.00000 0.07069 0.07086 2.10123 D41 -2.87522 0.00244 0.00000 0.14156 0.13998 -2.73525 D42 -0.30996 -0.00151 0.00000 -0.02469 -0.02323 -0.33319 Item Value Threshold Converged? Maximum Force 0.007662 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.141568 0.001800 NO RMS Displacement 0.046419 0.001200 NO Predicted change in Energy=-9.808986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454118 0.092637 0.441758 2 6 0 1.123717 -0.507936 -0.765069 3 6 0 0.128841 0.105645 -1.513417 4 6 0 -0.128841 -0.105645 1.513417 5 6 0 -1.123717 0.507936 0.765069 6 6 0 -1.454118 -0.092637 -0.441758 7 1 0 2.222578 -0.368236 1.040305 8 1 0 1.381972 -1.535302 -0.946957 9 1 0 -1.381972 1.535302 0.946957 10 1 0 -1.536164 -1.165061 -0.449308 11 1 0 -2.222578 0.368236 -1.040305 12 1 0 1.536164 1.165061 0.449308 13 1 0 -0.145336 -0.344994 -2.453068 14 1 0 0.158846 1.178580 -1.582644 15 1 0 -0.158846 -1.178580 1.582644 16 1 0 0.145336 0.344994 2.453068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387906 0.000000 3 C 2.362041 1.387906 0.000000 4 C 1.921856 2.631014 3.045122 0.000000 5 C 2.631014 2.902460 2.631014 1.387906 0.000000 6 C 3.045122 2.631014 1.921856 2.362041 1.387906 7 H 1.077586 2.118109 3.336134 2.412875 3.470032 8 H 2.141009 1.074830 2.141009 3.221788 3.658460 9 H 3.221788 3.658460 3.221788 2.141009 1.074830 10 H 3.364163 2.757986 2.349312 2.637273 2.108019 11 H 3.973734 3.470032 2.412875 3.336134 2.118109 12 H 1.075585 2.108019 2.637273 2.349312 2.757986 13 H 3.336134 2.118109 1.077586 3.973734 3.470032 14 H 2.637273 2.108019 1.075585 3.364163 2.757986 15 H 2.349312 2.757986 3.364163 1.075585 2.108019 16 H 2.412875 3.470032 3.973734 1.077586 2.118109 6 7 8 9 10 6 C 0.000000 7 H 3.973734 0.000000 8 H 3.221788 2.453135 0.000000 9 H 2.141009 4.077371 4.544767 0.000000 10 H 1.075585 4.120925 2.983329 3.043894 0.000000 11 H 1.077586 4.962937 4.077371 2.453135 1.780854 12 H 3.364163 1.780854 3.043894 2.983329 3.959316 13 H 2.412875 4.220333 2.453135 4.077371 2.573319 14 H 2.349312 3.678518 3.043894 2.983329 3.106472 15 H 2.637273 2.573319 2.983329 3.043894 2.454795 16 H 3.336134 2.611423 4.077371 2.453135 3.678518 11 12 13 14 15 11 H 0.000000 12 H 4.120925 0.000000 13 H 2.611423 3.678518 0.000000 14 H 2.573319 2.454795 1.780854 0.000000 15 H 3.678518 3.106472 4.120925 3.959316 0.000000 16 H 4.220333 2.573319 4.962937 4.120925 1.780854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.960928 1.181021 2 6 0 0.645491 1.299773 0.000000 3 6 0 0.000000 0.960928 -1.181021 4 6 0 0.000000 -0.960928 1.181021 5 6 0 -0.645491 -1.299773 0.000000 6 6 0 0.000000 -0.960928 -1.181021 7 1 0 0.484310 1.212570 2.110167 8 1 0 1.699974 1.507917 0.000000 9 1 0 -1.699974 -1.507917 0.000000 10 1 0 1.060402 -1.134941 -1.227398 11 1 0 -0.484310 -1.212570 -2.110167 12 1 0 -1.060402 1.134941 1.227398 13 1 0 0.484310 1.212570 -2.110167 14 1 0 -1.060402 1.134941 -1.227398 15 1 0 1.060402 -1.134941 1.227398 16 1 0 -0.484310 -1.212570 2.110167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7597026 4.1467046 2.5569987 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4698878108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.26D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001698 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.614521629 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.018749526 0.002458469 0.005019530 2 6 -0.001379584 0.000693146 0.000939735 3 6 0.002297505 0.002619951 -0.019252060 4 6 -0.002297505 -0.002619951 0.019252060 5 6 0.001379584 -0.000693146 -0.000939735 6 6 -0.018749526 -0.002458469 -0.005019530 7 1 -0.001714809 -0.001393369 0.002484674 8 1 -0.003424120 -0.000713987 0.002316222 9 1 0.003424120 0.000713987 -0.002316222 10 1 0.003489013 -0.000433130 -0.002246968 11 1 0.001714809 0.001393369 -0.002484674 12 1 -0.003489013 0.000433130 0.002246968 13 1 -0.002951666 -0.001381229 0.000659945 14 1 -0.003376740 0.000432028 0.002412604 15 1 0.003376740 -0.000432028 -0.002412604 16 1 0.002951666 0.001381229 -0.000659945 ------------------------------------------------------------------- Cartesian Forces: Max 0.019252060 RMS 0.005927920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007205746 RMS 0.002929338 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 --- 0.00536 0.00779 0.01348 0.01652 0.01872 Eigenvalues --- 0.01873 0.02180 0.02255 0.02266 0.02788 Eigenvalues --- 0.03251 0.03827 0.03891 0.05850 0.06590 Eigenvalues --- 0.07180 0.08200 0.08898 0.10863 0.10992 Eigenvalues --- 0.11688 0.12343 0.13085 0.14967 0.14984 Eigenvalues --- 0.16451 0.18170 0.31050 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36084 Eigenvalues --- 0.36121 0.36369 0.36392 0.43116 0.45566 Eigenvalues --- 0.45566 0.478041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D26 D11 1 0.29144 0.29144 0.23707 0.23707 0.23707 D30 D9 D25 D10 D24 1 0.23707 0.23483 0.23483 0.23483 0.23483 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9239 Tangent TS vect // Eig F Eigenval 1 R1 0.03112 -0.00468 0.00000 0.01348 2 R2 -0.65769 0.58889 0.00000 0.00779 3 R3 0.00172 0.00000 0.00000 0.00536 4 R4 0.00143 0.00000 0.00786 0.01652 5 R5 -0.03112 0.00468 0.00000 0.01872 6 R6 0.00000 0.00000 0.00000 0.01873 7 R7 0.65769 -0.58889 0.00000 0.02180 8 R8 -0.00172 0.00000 -0.00279 0.02255 9 R9 -0.00143 0.00000 0.00000 0.02266 10 R10 -0.03112 0.00468 0.00541 0.02788 11 R11 -0.00143 0.00000 0.00000 0.03251 12 R12 -0.00172 0.00000 0.00000 0.03827 13 R13 0.03112 -0.00468 0.00000 0.03891 14 R14 0.00000 0.00000 0.01374 0.05850 15 R15 0.00143 0.00000 0.00000 0.06590 16 R16 0.00172 0.00000 0.00048 0.07180 17 A1 0.07274 -0.06928 0.00000 0.08200 18 A2 -0.00822 -0.03537 0.00000 0.08898 19 A3 -0.01864 -0.00583 0.00000 0.10863 20 A4 -0.01586 0.02723 0.00767 0.10992 21 A5 0.01225 0.01822 0.00000 0.11688 22 A6 -0.01599 0.02031 0.00000 0.12343 23 A7 0.00000 0.00000 0.00212 0.13085 24 A8 0.00871 0.00113 0.00000 0.14967 25 A9 -0.00871 -0.00113 0.00000 0.14984 26 A10 -0.07274 0.06928 0.00000 0.16451 27 A11 0.00822 0.03537 0.00000 0.18170 28 A12 0.01864 0.00583 0.00760 0.31050 29 A13 0.01586 -0.02723 0.00000 0.36030 30 A14 -0.01225 -0.01822 0.00000 0.36030 31 A15 0.01599 -0.02031 0.00000 0.36030 32 A16 -0.07274 0.06928 0.00000 0.36058 33 A17 -0.01225 -0.01822 0.00000 0.36058 34 A18 0.01586 -0.02723 0.00000 0.36058 35 A19 0.01864 0.00583 0.00129 0.36084 36 A20 0.00822 0.03537 -0.00086 0.36121 37 A21 0.01599 -0.02031 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00117 0.36392 39 A23 -0.00871 -0.00113 0.00000 0.43116 40 A24 0.00871 0.00113 0.00000 0.45566 41 A25 0.07274 -0.06928 0.00000 0.45566 42 A26 0.01225 0.01822 0.01850 0.47804 43 A27 -0.01586 0.02723 0.000001000.00000 44 A28 -0.01864 -0.00583 0.000001000.00000 45 A29 -0.00822 -0.03537 0.000001000.00000 46 A30 -0.01599 0.02031 0.000001000.00000 47 D1 0.06091 -0.05247 0.000001000.00000 48 D2 0.06269 -0.05224 0.000001000.00000 49 D3 0.05407 -0.01954 0.000001000.00000 50 D4 0.05584 -0.01931 0.000001000.00000 51 D5 -0.01007 -0.03917 0.000001000.00000 52 D6 -0.00830 -0.03894 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03950 0.00752 0.000001000.00000 55 D9 0.09089 -0.16893 0.000001000.00000 56 D10 -0.09089 0.16893 0.000001000.00000 57 D11 -0.05139 0.17644 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03950 -0.00752 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05139 -0.17644 0.000001000.00000 62 D16 0.06091 -0.05247 0.000001000.00000 63 D17 0.05407 -0.01954 0.000001000.00000 64 D18 -0.01007 -0.03917 0.000001000.00000 65 D19 0.06269 -0.05224 0.000001000.00000 66 D20 0.05584 -0.01931 0.000001000.00000 67 D21 -0.00830 -0.03894 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03950 0.00752 0.000001000.00000 70 D24 0.09089 -0.16893 0.000001000.00000 71 D25 -0.09089 0.16893 0.000001000.00000 72 D26 -0.05139 0.17644 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03950 -0.00752 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05139 -0.17644 0.000001000.00000 77 D31 -0.06091 0.05247 0.000001000.00000 78 D32 -0.06269 0.05224 0.000001000.00000 79 D33 0.01007 0.03917 0.000001000.00000 80 D34 0.00830 0.03894 0.000001000.00000 81 D35 -0.05407 0.01954 0.000001000.00000 82 D36 -0.05584 0.01931 0.000001000.00000 83 D37 -0.06091 0.05247 0.000001000.00000 84 D38 0.01007 0.03917 0.000001000.00000 85 D39 -0.05407 0.01954 0.000001000.00000 86 D40 -0.06269 0.05224 0.000001000.00000 87 D41 0.00830 0.03894 0.000001000.00000 88 D42 -0.05584 0.01931 0.000001000.00000 RFO step: Lambda0=1.348406022D-02 Lambda=-7.88308819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03373227 RMS(Int)= 0.00133797 Iteration 2 RMS(Cart)= 0.00154546 RMS(Int)= 0.00079209 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00079209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079209 ClnCor: largest displacement from symmetrization is 1.49D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62276 0.00665 0.00000 0.00625 0.00655 2.62932 R2 5.75445 0.00721 0.00000 0.15726 0.15699 5.91143 R3 2.03634 0.00075 0.00000 -0.00174 -0.00174 2.03460 R4 2.03256 0.00018 0.00000 -0.00191 -0.00191 2.03065 R5 2.62276 0.00665 0.00000 0.00625 0.00655 2.62932 R6 2.03113 -0.00053 0.00000 0.00131 0.00131 2.03244 R7 5.75445 0.00721 0.00000 0.15726 0.15699 5.91143 R8 2.03634 0.00075 0.00000 -0.00174 -0.00174 2.03460 R9 2.03256 0.00018 0.00000 -0.00191 -0.00191 2.03065 R10 2.62276 0.00665 0.00000 0.00625 0.00655 2.62932 R11 2.03256 0.00018 0.00000 -0.00191 -0.00191 2.03065 R12 2.03634 0.00075 0.00000 -0.00174 -0.00174 2.03460 R13 2.62276 0.00665 0.00000 0.00625 0.00655 2.62932 R14 2.03113 -0.00053 0.00000 0.00131 0.00131 2.03244 R15 2.03256 0.00018 0.00000 -0.00191 -0.00191 2.03065 R16 2.03634 0.00075 0.00000 -0.00174 -0.00174 2.03460 A1 1.04029 -0.00573 0.00000 -0.02917 -0.02857 1.01172 A2 2.05746 0.00349 0.00000 0.01576 0.01382 2.07128 A3 2.04397 0.00089 0.00000 0.02451 0.02318 2.06715 A4 2.52562 -0.00079 0.00000 -0.05690 -0.05691 2.46871 A5 1.70677 0.00052 0.00000 -0.00435 -0.00446 1.70231 A6 1.94780 0.00003 0.00000 0.03386 0.03149 1.97929 A7 2.03553 0.00592 0.00000 0.05903 0.05959 2.09512 A8 2.09851 -0.00313 0.00000 -0.03066 -0.03084 2.06767 A9 2.09851 -0.00313 0.00000 -0.03066 -0.03084 2.06767 A10 1.04029 -0.00573 0.00000 -0.02917 -0.02857 1.01172 A11 2.05746 0.00349 0.00000 0.01576 0.01382 2.07128 A12 2.04397 0.00089 0.00000 0.02451 0.02318 2.06715 A13 2.52562 -0.00079 0.00000 -0.05690 -0.05691 2.46871 A14 1.70677 0.00052 0.00000 -0.00435 -0.00446 1.70231 A15 1.94780 0.00003 0.00000 0.03386 0.03149 1.97929 A16 1.04029 -0.00573 0.00000 -0.02917 -0.02857 1.01172 A17 1.70677 0.00052 0.00000 -0.00435 -0.00446 1.70231 A18 2.52562 -0.00079 0.00000 -0.05690 -0.05691 2.46871 A19 2.04397 0.00089 0.00000 0.02451 0.02318 2.06715 A20 2.05746 0.00349 0.00000 0.01576 0.01382 2.07128 A21 1.94780 0.00003 0.00000 0.03386 0.03149 1.97929 A22 2.03553 0.00592 0.00000 0.05903 0.05959 2.09512 A23 2.09851 -0.00313 0.00000 -0.03066 -0.03084 2.06767 A24 2.09851 -0.00313 0.00000 -0.03066 -0.03084 2.06767 A25 1.04029 -0.00573 0.00000 -0.02917 -0.02857 1.01172 A26 1.70677 0.00052 0.00000 -0.00435 -0.00446 1.70231 A27 2.52562 -0.00079 0.00000 -0.05690 -0.05691 2.46871 A28 2.04397 0.00089 0.00000 0.02451 0.02318 2.06715 A29 2.05746 0.00349 0.00000 0.01576 0.01382 2.07128 A30 1.94780 0.00003 0.00000 0.03386 0.03149 1.97929 D1 0.70477 -0.00079 0.00000 0.04110 0.04118 0.74595 D2 -2.10123 0.00087 0.00000 0.05383 0.05380 -2.04743 D3 3.13918 -0.00344 0.00000 -0.03348 -0.03401 3.10518 D4 0.33319 -0.00178 0.00000 -0.02075 -0.02139 0.31180 D5 -0.74194 0.00249 0.00000 0.08000 0.08076 -0.66118 D6 2.73525 0.00415 0.00000 0.09273 0.09338 2.82862 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10067 -0.00156 0.00000 -0.03541 -0.03496 1.06571 D9 -1.46081 -0.00121 0.00000 0.01325 0.01347 -1.44734 D10 1.46081 0.00121 0.00000 -0.01325 -0.01347 1.44734 D11 -0.58011 -0.00035 0.00000 -0.04866 -0.04843 -0.62854 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.10067 0.00156 0.00000 0.03541 0.03496 -1.06571 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.58011 0.00035 0.00000 0.04866 0.04843 0.62854 D16 -0.70477 0.00079 0.00000 -0.04110 -0.04118 -0.74595 D17 -3.13918 0.00344 0.00000 0.03348 0.03401 -3.10518 D18 0.74194 -0.00249 0.00000 -0.08000 -0.08076 0.66118 D19 2.10123 -0.00087 0.00000 -0.05383 -0.05380 2.04743 D20 -0.33319 0.00178 0.00000 0.02075 0.02139 -0.31180 D21 -2.73525 -0.00415 0.00000 -0.09273 -0.09338 -2.82862 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10067 0.00156 0.00000 0.03541 0.03496 -1.06571 D24 1.46081 0.00121 0.00000 -0.01325 -0.01347 1.44734 D25 -1.46081 -0.00121 0.00000 0.01325 0.01347 -1.44734 D26 0.58011 0.00035 0.00000 0.04866 0.04843 0.62854 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.10067 -0.00156 0.00000 -0.03541 -0.03496 1.06571 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.58011 -0.00035 0.00000 -0.04866 -0.04843 -0.62854 D31 0.70477 -0.00079 0.00000 0.04110 0.04118 0.74595 D32 -2.10123 0.00087 0.00000 0.05383 0.05380 -2.04743 D33 -0.74194 0.00249 0.00000 0.08000 0.08076 -0.66118 D34 2.73525 0.00415 0.00000 0.09273 0.09338 2.82862 D35 3.13918 -0.00344 0.00000 -0.03348 -0.03401 3.10518 D36 0.33319 -0.00178 0.00000 -0.02075 -0.02139 0.31180 D37 -0.70477 0.00079 0.00000 -0.04110 -0.04118 -0.74595 D38 0.74194 -0.00249 0.00000 -0.08000 -0.08076 0.66118 D39 -3.13918 0.00344 0.00000 0.03348 0.03401 -3.10518 D40 2.10123 -0.00087 0.00000 -0.05383 -0.05380 2.04743 D41 -2.73525 -0.00415 0.00000 -0.09273 -0.09338 -2.82862 D42 -0.33319 0.00178 0.00000 0.02075 0.02139 -0.31180 Item Value Threshold Converged? Maximum Force 0.007206 0.000450 NO RMS Force 0.002929 0.000300 NO Maximum Displacement 0.089644 0.001800 NO RMS Displacement 0.034098 0.001200 NO Predicted change in Energy=-4.667761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496588 0.104932 0.442285 2 6 0 1.122789 -0.478575 -0.764245 3 6 0 0.144158 0.118207 -1.552948 4 6 0 -0.144158 -0.118207 1.552948 5 6 0 -1.122789 0.478575 0.764245 6 6 0 -1.496588 -0.104932 -0.442285 7 1 0 2.231495 -0.393256 1.051325 8 1 0 1.341868 -1.520014 -0.919672 9 1 0 -1.341868 1.520014 0.919672 10 1 0 -1.552617 -1.176662 -0.496745 11 1 0 -2.231495 0.393256 -1.051325 12 1 0 1.552617 1.176662 0.496745 13 1 0 -0.152424 -0.369857 -2.465659 14 1 0 0.120949 1.190715 -1.615388 15 1 0 -0.120949 -1.190715 1.615388 16 1 0 0.152424 0.369857 2.465659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391374 0.000000 3 C 2.410436 1.391374 0.000000 4 C 1.993843 2.665409 3.128196 0.000000 5 C 2.665409 2.880110 2.665409 1.391374 0.000000 6 C 3.128196 2.665409 1.993843 2.410436 1.391374 7 H 1.076665 2.129037 3.376508 2.443564 3.477603 8 H 2.125868 1.075523 2.125868 3.207364 3.592278 9 H 3.207364 3.592278 3.207364 2.125868 1.075523 10 H 3.438301 2.777891 2.381448 2.702837 2.124772 11 H 4.026488 3.477603 2.443564 3.376508 2.129037 12 H 1.074575 2.124772 2.702837 2.381448 2.777891 13 H 3.376508 2.129037 1.076665 4.026488 3.477603 14 H 2.702837 2.124772 1.074575 3.438301 2.777891 15 H 2.381448 2.777891 3.438301 1.074575 2.124772 16 H 2.443564 3.477603 4.026488 1.076665 2.129037 6 7 8 9 10 6 C 0.000000 7 H 4.026488 0.000000 8 H 3.207364 2.438411 0.000000 9 H 2.125868 4.055472 4.452796 0.000000 10 H 1.074575 4.162901 2.945301 3.053312 0.000000 11 H 1.076665 4.995799 4.055472 2.438411 1.798076 12 H 3.438301 1.798076 3.053312 2.945301 4.020900 13 H 2.443564 4.248858 2.438411 4.055472 2.547175 14 H 2.381448 3.751630 3.053312 2.945301 3.107516 15 H 2.702837 2.547175 2.945301 3.053312 2.551662 16 H 3.376508 2.627778 4.055472 2.438411 3.751630 11 12 13 14 15 11 H 0.000000 12 H 4.162901 0.000000 13 H 2.627778 3.751630 0.000000 14 H 2.547175 2.551662 1.798076 0.000000 15 H 3.751630 3.107516 4.162901 4.020900 0.000000 16 H 4.248858 2.547175 4.995799 4.162901 1.798076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.996922 1.205218 2 6 0 0.627580 1.296111 0.000000 3 6 0 0.000000 0.996922 -1.205218 4 6 0 0.000000 -0.996922 1.205218 5 6 0 -0.627580 -1.296111 0.000000 6 6 0 0.000000 -0.996922 -1.205218 7 1 0 0.519873 1.206664 2.124429 8 1 0 1.692547 1.446420 0.000000 9 1 0 -1.692547 -1.446420 0.000000 10 1 0 1.063629 -1.132633 -1.275831 11 1 0 -0.519873 -1.206664 -2.124429 12 1 0 -1.063629 1.132633 1.275831 13 1 0 0.519873 1.206664 -2.124429 14 1 0 -1.063629 1.132633 -1.275831 15 1 0 1.063629 -1.132633 1.275831 16 1 0 -0.519873 -1.206664 2.124429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6031886 4.0704545 2.4855628 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1756975148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.38D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000637 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.619085027 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002877284 0.000088485 -0.001388906 2 6 -0.000224944 0.000552761 0.000156151 3 6 0.002356368 0.000093598 -0.002157411 4 6 -0.002356368 -0.000093598 0.002157411 5 6 0.000224944 -0.000552761 -0.000156151 6 6 -0.002877284 -0.000088485 0.001388906 7 1 -0.000393768 -0.000086873 0.000187554 8 1 -0.001065868 -0.000385530 0.000719912 9 1 0.001065868 0.000385530 -0.000719912 10 1 0.000964942 -0.000065212 -0.000762379 11 1 0.000393768 0.000086873 -0.000187554 12 1 -0.000964942 0.000065212 0.000762379 13 1 -0.000320597 -0.000087591 0.000295503 14 1 -0.001065145 0.000066196 0.000614550 15 1 0.001065145 -0.000066196 -0.000614550 16 1 0.000320597 0.000087591 -0.000295503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877284 RMS 0.001041704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926760 RMS 0.000370821 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00807 0.01399 0.01717 0.02053 Eigenvalues --- 0.02054 0.02181 0.02302 0.02410 0.02824 Eigenvalues --- 0.03095 0.03710 0.03782 0.05973 0.06440 Eigenvalues --- 0.07285 0.08472 0.09032 0.10956 0.11033 Eigenvalues --- 0.11880 0.12517 0.13160 0.15027 0.15042 Eigenvalues --- 0.15702 0.18157 0.31019 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36086 Eigenvalues --- 0.36131 0.36369 0.36397 0.43329 0.45566 Eigenvalues --- 0.45566 0.484751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D15 D30 1 0.27400 0.27400 0.23283 0.23283 0.23283 D11 D25 D9 D24 D10 1 0.23283 0.23079 0.23079 0.23079 0.23079 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9593 Tangent TS vect // Eig F Eigenval 1 R1 0.03231 -0.00501 0.00000 0.01399 2 R2 -0.65914 0.62344 0.00000 0.00807 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 0.00254 0.01717 5 R5 -0.03231 0.00501 0.00000 0.02053 6 R6 0.00000 0.00000 0.00000 0.02054 7 R7 0.65914 -0.62344 0.00000 0.02181 8 R8 -0.00172 0.00000 0.00000 0.02302 9 R9 -0.00143 0.00000 -0.00098 0.02410 10 R10 -0.03231 0.00501 0.00076 0.02824 11 R11 -0.00143 0.00000 0.00000 0.03095 12 R12 -0.00172 0.00000 0.00000 0.03710 13 R13 0.03231 -0.00501 0.00000 0.03782 14 R14 0.00000 0.00000 0.00157 0.05973 15 R15 0.00143 0.00000 0.00000 0.06440 16 R16 0.00172 0.00000 -0.00070 0.07285 17 A1 0.07289 -0.07306 0.00000 0.08472 18 A2 -0.00357 -0.02490 0.00000 0.09032 19 A3 -0.01561 -0.00147 0.00044 0.10956 20 A4 -0.01612 0.02540 0.00000 0.11033 21 A5 0.00956 0.01646 0.00000 0.11880 22 A6 -0.01578 0.02012 0.00000 0.12517 23 A7 0.00000 0.00000 0.00014 0.13160 24 A8 0.00857 0.00104 0.00000 0.15027 25 A9 -0.00857 -0.00104 0.00000 0.15042 26 A10 -0.07289 0.07306 0.00000 0.15702 27 A11 0.00357 0.02490 0.00000 0.18157 28 A12 0.01561 0.00147 0.00093 0.31019 29 A13 0.01612 -0.02540 0.00000 0.36030 30 A14 -0.00956 -0.01646 0.00000 0.36030 31 A15 0.01578 -0.02012 0.00000 0.36030 32 A16 -0.07289 0.07306 0.00000 0.36058 33 A17 -0.00956 -0.01646 0.00000 0.36058 34 A18 0.01612 -0.02540 0.00000 0.36058 35 A19 0.01561 0.00147 -0.00002 0.36086 36 A20 0.00357 0.02490 -0.00022 0.36131 37 A21 0.01578 -0.02012 0.00000 0.36369 38 A22 0.00000 0.00000 0.00010 0.36397 39 A23 -0.00857 -0.00104 0.00000 0.43329 40 A24 0.00857 0.00104 0.00000 0.45566 41 A25 0.07289 -0.07306 0.00000 0.45566 42 A26 0.00956 0.01646 -0.00024 0.48475 43 A27 -0.01612 0.02540 0.000001000.00000 44 A28 -0.01561 -0.00147 0.000001000.00000 45 A29 -0.00357 -0.02490 0.000001000.00000 46 A30 -0.01578 0.02012 0.000001000.00000 47 D1 0.06090 -0.05522 0.000001000.00000 48 D2 0.06258 -0.05501 0.000001000.00000 49 D3 0.05361 -0.02732 0.000001000.00000 50 D4 0.05529 -0.02712 0.000001000.00000 51 D5 -0.01082 -0.03082 0.000001000.00000 52 D6 -0.00913 -0.03061 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03900 -0.00191 0.000001000.00000 55 D9 0.08819 -0.14042 0.000001000.00000 56 D10 -0.08819 0.14042 0.000001000.00000 57 D11 -0.04919 0.13851 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03900 0.00191 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04919 -0.13851 0.000001000.00000 62 D16 0.06090 -0.05522 0.000001000.00000 63 D17 0.05361 -0.02732 0.000001000.00000 64 D18 -0.01082 -0.03082 0.000001000.00000 65 D19 0.06258 -0.05501 0.000001000.00000 66 D20 0.05529 -0.02712 0.000001000.00000 67 D21 -0.00913 -0.03061 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03900 -0.00191 0.000001000.00000 70 D24 0.08819 -0.14042 0.000001000.00000 71 D25 -0.08819 0.14042 0.000001000.00000 72 D26 -0.04919 0.13851 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03900 0.00191 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04919 -0.13851 0.000001000.00000 77 D31 -0.06090 0.05522 0.000001000.00000 78 D32 -0.06258 0.05501 0.000001000.00000 79 D33 0.01082 0.03082 0.000001000.00000 80 D34 0.00913 0.03061 0.000001000.00000 81 D35 -0.05361 0.02732 0.000001000.00000 82 D36 -0.05529 0.02712 0.000001000.00000 83 D37 -0.06090 0.05522 0.000001000.00000 84 D38 0.01082 0.03082 0.000001000.00000 85 D39 -0.05361 0.02732 0.000001000.00000 86 D40 -0.06258 0.05501 0.000001000.00000 87 D41 0.00913 0.03061 0.000001000.00000 88 D42 -0.05529 0.02712 0.000001000.00000 RFO step: Lambda0=1.398841379D-02 Lambda=-4.75570773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00961747 RMS(Int)= 0.00017709 Iteration 2 RMS(Cart)= 0.00015281 RMS(Int)= 0.00009763 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009763 ClnCor: largest displacement from symmetrization is 1.78D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62932 -0.00033 0.00000 -0.00604 -0.00607 2.62324 R2 5.91143 0.00093 0.00000 0.02906 0.02909 5.94052 R3 2.03460 -0.00012 0.00000 -0.00161 -0.00161 2.03299 R4 2.03065 0.00005 0.00000 -0.00070 -0.00070 2.02995 R5 2.62932 -0.00033 0.00000 -0.00604 -0.00607 2.62324 R6 2.03244 0.00005 0.00000 0.00103 0.00103 2.03347 R7 5.91143 0.00093 0.00000 0.02906 0.02909 5.94052 R8 2.03460 -0.00012 0.00000 -0.00161 -0.00161 2.03299 R9 2.03065 0.00005 0.00000 -0.00070 -0.00070 2.02995 R10 2.62932 -0.00033 0.00000 -0.00604 -0.00607 2.62324 R11 2.03065 0.00005 0.00000 -0.00070 -0.00070 2.02995 R12 2.03460 -0.00012 0.00000 -0.00161 -0.00161 2.03299 R13 2.62932 -0.00033 0.00000 -0.00604 -0.00607 2.62324 R14 2.03244 0.00005 0.00000 0.00103 0.00103 2.03347 R15 2.03065 0.00005 0.00000 -0.00070 -0.00070 2.02995 R16 2.03460 -0.00012 0.00000 -0.00161 -0.00161 2.03299 A1 1.01172 -0.00018 0.00000 -0.00415 -0.00410 1.00762 A2 2.07128 -0.00003 0.00000 0.00207 0.00195 2.07323 A3 2.06715 0.00035 0.00000 0.01061 0.01045 2.07760 A4 2.46871 -0.00032 0.00000 -0.01707 -0.01711 2.45160 A5 1.70231 -0.00008 0.00000 -0.00472 -0.00477 1.69753 A6 1.97929 0.00017 0.00000 0.00835 0.00800 1.98730 A7 2.09512 0.00076 0.00000 0.00729 0.00723 2.10235 A8 2.06767 -0.00040 0.00000 -0.00472 -0.00470 2.06297 A9 2.06767 -0.00040 0.00000 -0.00472 -0.00470 2.06297 A10 1.01172 -0.00018 0.00000 -0.00415 -0.00410 1.00762 A11 2.07128 -0.00003 0.00000 0.00207 0.00195 2.07323 A12 2.06715 0.00035 0.00000 0.01061 0.01045 2.07760 A13 2.46871 -0.00032 0.00000 -0.01707 -0.01711 2.45160 A14 1.70231 -0.00008 0.00000 -0.00472 -0.00477 1.69753 A15 1.97929 0.00017 0.00000 0.00835 0.00800 1.98730 A16 1.01172 -0.00018 0.00000 -0.00415 -0.00410 1.00762 A17 1.70231 -0.00008 0.00000 -0.00472 -0.00477 1.69753 A18 2.46871 -0.00032 0.00000 -0.01707 -0.01711 2.45160 A19 2.06715 0.00035 0.00000 0.01061 0.01045 2.07760 A20 2.07128 -0.00003 0.00000 0.00207 0.00195 2.07323 A21 1.97929 0.00017 0.00000 0.00835 0.00800 1.98730 A22 2.09512 0.00076 0.00000 0.00729 0.00723 2.10235 A23 2.06767 -0.00040 0.00000 -0.00472 -0.00470 2.06297 A24 2.06767 -0.00040 0.00000 -0.00472 -0.00470 2.06297 A25 1.01172 -0.00018 0.00000 -0.00415 -0.00410 1.00762 A26 1.70231 -0.00008 0.00000 -0.00472 -0.00477 1.69753 A27 2.46871 -0.00032 0.00000 -0.01707 -0.01711 2.45160 A28 2.06715 0.00035 0.00000 0.01061 0.01045 2.07760 A29 2.07128 -0.00003 0.00000 0.00207 0.00195 2.07323 A30 1.97929 0.00017 0.00000 0.00835 0.00800 1.98730 D1 0.74595 0.00015 0.00000 0.01802 0.01799 0.76394 D2 -2.04743 0.00036 0.00000 0.02583 0.02581 -2.02161 D3 3.10518 -0.00024 0.00000 -0.00358 -0.00367 3.10150 D4 0.31180 -0.00004 0.00000 0.00423 0.00415 0.31595 D5 -0.66118 0.00063 0.00000 0.03477 0.03486 -0.62633 D6 2.82862 0.00084 0.00000 0.04258 0.04268 2.87130 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.06571 -0.00050 0.00000 -0.01652 -0.01647 1.04924 D9 -1.44734 -0.00011 0.00000 0.00665 0.00662 -1.44072 D10 1.44734 0.00011 0.00000 -0.00665 -0.00662 1.44072 D11 -0.62854 -0.00039 0.00000 -0.02317 -0.02309 -0.65163 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.06571 0.00050 0.00000 0.01652 0.01647 -1.04924 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62854 0.00039 0.00000 0.02317 0.02309 0.65163 D16 -0.74595 -0.00015 0.00000 -0.01802 -0.01799 -0.76394 D17 -3.10518 0.00024 0.00000 0.00358 0.00367 -3.10150 D18 0.66118 -0.00063 0.00000 -0.03477 -0.03486 0.62633 D19 2.04743 -0.00036 0.00000 -0.02583 -0.02581 2.02161 D20 -0.31180 0.00004 0.00000 -0.00423 -0.00415 -0.31595 D21 -2.82862 -0.00084 0.00000 -0.04258 -0.04268 -2.87130 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06571 0.00050 0.00000 0.01652 0.01647 -1.04924 D24 1.44734 0.00011 0.00000 -0.00665 -0.00662 1.44072 D25 -1.44734 -0.00011 0.00000 0.00665 0.00662 -1.44072 D26 0.62854 0.00039 0.00000 0.02317 0.02309 0.65163 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.06571 -0.00050 0.00000 -0.01652 -0.01647 1.04924 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62854 -0.00039 0.00000 -0.02317 -0.02309 -0.65163 D31 0.74595 0.00015 0.00000 0.01802 0.01799 0.76394 D32 -2.04743 0.00036 0.00000 0.02583 0.02581 -2.02161 D33 -0.66118 0.00063 0.00000 0.03477 0.03486 -0.62633 D34 2.82862 0.00084 0.00000 0.04258 0.04268 2.87130 D35 3.10518 -0.00024 0.00000 -0.00358 -0.00367 3.10150 D36 0.31180 -0.00004 0.00000 0.00423 0.00415 0.31595 D37 -0.74595 -0.00015 0.00000 -0.01802 -0.01799 -0.76394 D38 0.66118 -0.00063 0.00000 -0.03477 -0.03486 0.62633 D39 -3.10518 0.00024 0.00000 0.00358 0.00367 -3.10150 D40 2.04743 -0.00036 0.00000 -0.02583 -0.02581 2.02161 D41 -2.82862 -0.00084 0.00000 -0.04258 -0.04268 -2.87130 D42 -0.31180 0.00004 0.00000 -0.00423 -0.00415 -0.31595 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.038000 0.001800 NO RMS Displacement 0.009600 0.001200 NO Predicted change in Energy=-2.418388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506221 0.110546 0.435451 2 6 0 1.122477 -0.473448 -0.763999 3 6 0 0.154109 0.123818 -1.559314 4 6 0 -0.154109 -0.123818 1.559314 5 6 0 -1.122477 0.473448 0.763999 6 6 0 -1.506221 -0.110546 -0.435451 7 1 0 2.231830 -0.394260 1.048666 8 1 0 1.321759 -1.521316 -0.906050 9 1 0 -1.321759 1.521316 0.906050 10 1 0 -1.549631 -1.181716 -0.503461 11 1 0 -2.231830 0.394260 -1.048666 12 1 0 1.549631 1.181716 0.503461 13 1 0 -0.149836 -0.370883 -2.464995 14 1 0 0.113636 1.195811 -1.615056 15 1 0 -0.113636 -1.195811 1.615056 16 1 0 0.149836 0.370883 2.464995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388160 0.000000 3 C 2.409869 1.388160 0.000000 4 C 2.018586 2.673892 3.143590 0.000000 5 C 2.673892 2.875971 2.673892 1.388160 0.000000 6 C 3.143590 2.673892 2.018586 2.409869 1.388160 7 H 1.075811 2.126661 3.374446 2.454915 3.476396 8 H 2.120525 1.076066 2.120525 3.195185 3.569655 9 H 3.195185 3.569655 3.195185 2.120525 1.076066 10 H 3.448149 2.776632 2.392065 2.705859 2.128024 11 H 4.031888 3.476396 2.454915 3.374446 2.126661 12 H 1.074204 2.128024 2.705859 2.392065 2.776632 13 H 3.374446 2.126661 1.075811 4.031888 3.476396 14 H 2.705859 2.128024 1.074204 3.448149 2.776632 15 H 2.392065 2.776632 3.448149 1.074204 2.128024 16 H 2.454915 3.476396 4.031888 1.075811 2.126661 6 7 8 9 10 6 C 0.000000 7 H 4.031888 0.000000 8 H 3.195185 2.432981 0.000000 9 H 2.120525 4.039525 4.419220 0.000000 10 H 1.074204 4.162768 2.919295 3.056964 0.000000 11 H 1.075811 4.994480 4.039525 2.432981 1.801761 12 H 3.448149 1.801761 3.056964 2.919295 4.025560 13 H 2.454915 4.244843 2.432981 4.039525 2.542537 14 H 2.392065 3.756393 3.056964 2.919295 3.107207 15 H 2.705859 2.542537 2.919295 3.056964 2.559374 16 H 3.374446 2.631755 4.039525 2.432981 3.756393 11 12 13 14 15 11 H 0.000000 12 H 4.162768 0.000000 13 H 2.631755 3.756393 0.000000 14 H 2.542537 2.559374 1.801761 0.000000 15 H 3.756393 3.107207 4.162768 4.025560 0.000000 16 H 4.244843 2.542537 4.994480 4.162768 1.801761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009293 1.204935 2 6 0 0.627902 1.293655 0.000000 3 6 0 0.000000 1.009293 -1.204935 4 6 0 0.000000 -1.009293 1.204935 5 6 0 -0.627902 -1.293655 0.000000 6 6 0 0.000000 -1.009293 -1.204935 7 1 0 0.526170 1.206101 2.122422 8 1 0 1.697104 1.414995 0.000000 9 1 0 -1.697104 -1.414995 0.000000 10 1 0 1.064609 -1.131500 -1.279687 11 1 0 -0.526170 -1.206101 -2.122422 12 1 0 -1.064609 1.131500 1.279687 13 1 0 0.526170 1.206101 -2.122422 14 1 0 -1.064609 1.131500 -1.279687 15 1 0 1.064609 -1.131500 1.279687 16 1 0 -0.526170 -1.206101 2.122422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974741 4.0405974 2.4767177 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9254314975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001096 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.619305834 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000736634 -0.000391265 0.000925440 2 6 0.000314616 -0.000173292 -0.000214409 3 6 -0.000589172 -0.000378252 -0.001030515 4 6 0.000589172 0.000378252 0.001030515 5 6 -0.000314616 0.000173292 0.000214409 6 6 -0.000736634 0.000391265 -0.000925440 7 1 0.000191052 0.000228562 0.000362170 8 1 0.000031219 0.000198642 -0.000019840 9 1 -0.000031219 -0.000198642 0.000019840 10 1 0.000068151 0.000015700 0.000130955 11 1 -0.000191052 -0.000228562 -0.000362170 12 1 -0.000068151 -0.000015700 -0.000130955 13 1 -0.000264226 0.000233030 -0.000309500 14 1 0.000096298 -0.000017314 0.000111656 15 1 -0.000096298 0.000017314 -0.000111656 16 1 0.000264226 -0.000233030 0.000309500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030515 RMS 0.000398122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861276 RMS 0.000257156 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00821 0.01420 0.01789 0.02118 Eigenvalues --- 0.02120 0.02188 0.02259 0.02326 0.03068 Eigenvalues --- 0.03150 0.03691 0.03756 0.05420 0.06389 Eigenvalues --- 0.07415 0.08534 0.09046 0.09579 0.11071 Eigenvalues --- 0.11917 0.12549 0.13496 0.15004 0.15019 Eigenvalues --- 0.15481 0.18117 0.31253 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36066 Eigenvalues --- 0.36126 0.36369 0.36374 0.43341 0.45566 Eigenvalues --- 0.45566 0.490951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D15 D30 1 0.26952 0.26952 0.23183 0.23183 0.23183 D11 D25 D9 D24 D10 1 0.23183 0.22977 0.22977 0.22977 0.22977 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9682 Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.00512 0.00000 0.01420 2 R2 -0.65882 0.63124 0.00000 0.00821 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 -0.00001 0.01789 5 R5 -0.03260 0.00512 0.00000 0.02118 6 R6 0.00000 0.00000 0.00000 0.02120 7 R7 0.65882 -0.63124 0.00000 0.02188 8 R8 -0.00172 0.00000 -0.00018 0.02259 9 R9 -0.00143 0.00000 0.00000 0.02326 10 R10 -0.03260 0.00512 0.00000 0.03068 11 R11 -0.00143 0.00000 -0.00011 0.03150 12 R12 -0.00172 0.00000 0.00000 0.03691 13 R13 0.03260 -0.00512 0.00000 0.03756 14 R14 0.00000 0.00000 0.00010 0.05420 15 R15 0.00143 0.00000 0.00000 0.06389 16 R16 0.00172 0.00000 0.00004 0.07415 17 A1 0.07335 -0.07439 0.00000 0.08534 18 A2 -0.00246 -0.02185 0.00000 0.09046 19 A3 -0.01450 0.00017 0.00138 0.09579 20 A4 -0.01697 0.02463 0.00000 0.11071 21 A5 0.00893 0.01576 0.00000 0.11917 22 A6 -0.01564 0.02013 0.00000 0.12549 23 A7 0.00000 0.00000 -0.00049 0.13496 24 A8 0.00851 0.00105 0.00000 0.15004 25 A9 -0.00851 -0.00105 0.00000 0.15019 26 A10 -0.07335 0.07439 0.00000 0.15481 27 A11 0.00246 0.02185 0.00000 0.18117 28 A12 0.01450 -0.00017 -0.00035 0.31253 29 A13 0.01697 -0.02463 0.00000 0.36030 30 A14 -0.00893 -0.01576 0.00000 0.36030 31 A15 0.01564 -0.02013 0.00000 0.36030 32 A16 -0.07335 0.07439 0.00000 0.36058 33 A17 -0.00893 -0.01576 0.00000 0.36058 34 A18 0.01697 -0.02463 0.00000 0.36058 35 A19 0.01450 -0.00017 0.00032 0.36066 36 A20 0.00246 0.02185 -0.00030 0.36126 37 A21 0.01564 -0.02013 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00031 0.36374 39 A23 -0.00851 -0.00105 0.00000 0.43341 40 A24 0.00851 0.00105 0.00000 0.45566 41 A25 0.07335 -0.07439 0.00000 0.45566 42 A26 0.00893 0.01576 0.00180 0.49095 43 A27 -0.01697 0.02463 0.000001000.00000 44 A28 -0.01450 0.00017 0.000001000.00000 45 A29 -0.00246 -0.02185 0.000001000.00000 46 A30 -0.01564 0.02013 0.000001000.00000 47 D1 0.06188 -0.05680 0.000001000.00000 48 D2 0.06357 -0.05659 0.000001000.00000 49 D3 0.05384 -0.03134 0.000001000.00000 50 D4 0.05554 -0.03113 0.000001000.00000 51 D5 -0.01093 -0.02761 0.000001000.00000 52 D6 -0.00923 -0.02740 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03912 -0.00594 0.000001000.00000 55 D9 0.08766 -0.13243 0.000001000.00000 56 D10 -0.08766 0.13243 0.000001000.00000 57 D11 -0.04854 0.12649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03912 0.00594 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04854 -0.12649 0.000001000.00000 62 D16 0.06188 -0.05680 0.000001000.00000 63 D17 0.05384 -0.03134 0.000001000.00000 64 D18 -0.01093 -0.02761 0.000001000.00000 65 D19 0.06357 -0.05659 0.000001000.00000 66 D20 0.05554 -0.03113 0.000001000.00000 67 D21 -0.00923 -0.02740 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03912 -0.00594 0.000001000.00000 70 D24 0.08766 -0.13243 0.000001000.00000 71 D25 -0.08766 0.13243 0.000001000.00000 72 D26 -0.04854 0.12649 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03912 0.00594 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04854 -0.12649 0.000001000.00000 77 D31 -0.06188 0.05680 0.000001000.00000 78 D32 -0.06357 0.05659 0.000001000.00000 79 D33 0.01093 0.02761 0.000001000.00000 80 D34 0.00923 0.02740 0.000001000.00000 81 D35 -0.05384 0.03134 0.000001000.00000 82 D36 -0.05554 0.03113 0.000001000.00000 83 D37 -0.06188 0.05680 0.000001000.00000 84 D38 0.01093 0.02761 0.000001000.00000 85 D39 -0.05384 0.03134 0.000001000.00000 86 D40 -0.06357 0.05659 0.000001000.00000 87 D41 0.00923 0.02740 0.000001000.00000 88 D42 -0.05554 0.03113 0.000001000.00000 RFO step: Lambda0=1.420128854D-02 Lambda=-3.11965427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189956 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 1.11D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62324 0.00086 0.00000 0.00236 0.00236 2.62560 R2 5.94052 0.00055 0.00000 0.00703 0.00703 5.94756 R3 2.03299 0.00023 0.00000 0.00055 0.00055 2.03354 R4 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R5 2.62324 0.00086 0.00000 0.00236 0.00236 2.62560 R6 2.03347 -0.00019 0.00000 -0.00044 -0.00044 2.03303 R7 5.94052 0.00055 0.00000 0.00704 0.00703 5.94756 R8 2.03299 0.00023 0.00000 0.00055 0.00055 2.03354 R9 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R10 2.62324 0.00086 0.00000 0.00236 0.00236 2.62560 R11 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R12 2.03299 0.00023 0.00000 0.00055 0.00055 2.03354 R13 2.62324 0.00086 0.00000 0.00236 0.00236 2.62560 R14 2.03347 -0.00019 0.00000 -0.00044 -0.00044 2.03303 R15 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R16 2.03299 0.00023 0.00000 0.00055 0.00055 2.03354 A1 1.00762 -0.00028 0.00000 -0.00042 -0.00042 1.00720 A2 2.07323 0.00037 0.00000 0.00274 0.00274 2.07597 A3 2.07760 -0.00023 0.00000 -0.00201 -0.00201 2.07559 A4 2.45160 0.00027 0.00000 0.00146 0.00146 2.45306 A5 1.69753 -0.00013 0.00000 -0.00119 -0.00119 1.69634 A6 1.98730 -0.00010 0.00000 -0.00076 -0.00076 1.98654 A7 2.10235 0.00010 0.00000 0.00230 0.00230 2.10465 A8 2.06297 -0.00006 0.00000 -0.00098 -0.00099 2.06198 A9 2.06297 -0.00006 0.00000 -0.00098 -0.00099 2.06198 A10 1.00762 -0.00028 0.00000 -0.00042 -0.00042 1.00720 A11 2.07323 0.00037 0.00000 0.00274 0.00274 2.07597 A12 2.07760 -0.00023 0.00000 -0.00201 -0.00201 2.07559 A13 2.45160 0.00027 0.00000 0.00146 0.00146 2.45306 A14 1.69753 -0.00013 0.00000 -0.00119 -0.00119 1.69634 A15 1.98730 -0.00010 0.00000 -0.00076 -0.00076 1.98654 A16 1.00762 -0.00028 0.00000 -0.00042 -0.00042 1.00720 A17 1.69753 -0.00013 0.00000 -0.00119 -0.00119 1.69634 A18 2.45160 0.00027 0.00000 0.00146 0.00146 2.45306 A19 2.07760 -0.00023 0.00000 -0.00201 -0.00201 2.07559 A20 2.07323 0.00037 0.00000 0.00274 0.00274 2.07597 A21 1.98730 -0.00010 0.00000 -0.00076 -0.00076 1.98654 A22 2.10235 0.00010 0.00000 0.00230 0.00230 2.10465 A23 2.06297 -0.00006 0.00000 -0.00098 -0.00099 2.06198 A24 2.06297 -0.00006 0.00000 -0.00098 -0.00099 2.06198 A25 1.00762 -0.00028 0.00000 -0.00042 -0.00042 1.00720 A26 1.69753 -0.00013 0.00000 -0.00119 -0.00119 1.69634 A27 2.45160 0.00027 0.00000 0.00146 0.00146 2.45306 A28 2.07760 -0.00023 0.00000 -0.00201 -0.00201 2.07559 A29 2.07323 0.00037 0.00000 0.00274 0.00274 2.07597 A30 1.98730 -0.00010 0.00000 -0.00076 -0.00076 1.98654 D1 0.76394 -0.00022 0.00000 -0.00124 -0.00124 0.76270 D2 -2.02161 -0.00015 0.00000 -0.00204 -0.00204 -2.02366 D3 3.10150 -0.00006 0.00000 -0.00052 -0.00052 3.10099 D4 0.31595 0.00001 0.00000 -0.00132 -0.00132 0.31463 D5 -0.62633 -0.00002 0.00000 -0.00083 -0.00083 -0.62715 D6 2.87130 0.00006 0.00000 -0.00163 -0.00163 2.86968 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04924 0.00012 0.00000 0.00155 0.00155 1.05079 D9 -1.44072 0.00016 0.00000 0.00333 0.00333 -1.43739 D10 1.44072 -0.00016 0.00000 -0.00333 -0.00333 1.43739 D11 -0.65163 -0.00003 0.00000 -0.00178 -0.00178 -0.65341 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04924 -0.00012 0.00000 -0.00155 -0.00155 -1.05079 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65163 0.00003 0.00000 0.00178 0.00178 0.65341 D16 -0.76394 0.00022 0.00000 0.00124 0.00124 -0.76270 D17 -3.10150 0.00006 0.00000 0.00052 0.00052 -3.10099 D18 0.62633 0.00002 0.00000 0.00083 0.00083 0.62715 D19 2.02161 0.00015 0.00000 0.00204 0.00204 2.02366 D20 -0.31595 -0.00001 0.00000 0.00132 0.00132 -0.31463 D21 -2.87130 -0.00006 0.00000 0.00163 0.00163 -2.86968 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04924 -0.00012 0.00000 -0.00155 -0.00155 -1.05079 D24 1.44072 -0.00016 0.00000 -0.00333 -0.00333 1.43739 D25 -1.44072 0.00016 0.00000 0.00333 0.00333 -1.43739 D26 0.65163 0.00003 0.00000 0.00178 0.00178 0.65341 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04924 0.00012 0.00000 0.00155 0.00155 1.05079 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65163 -0.00003 0.00000 -0.00178 -0.00178 -0.65341 D31 0.76394 -0.00022 0.00000 -0.00124 -0.00124 0.76270 D32 -2.02161 -0.00015 0.00000 -0.00204 -0.00204 -2.02366 D33 -0.62633 -0.00002 0.00000 -0.00083 -0.00083 -0.62715 D34 2.87130 0.00006 0.00000 -0.00163 -0.00163 2.86968 D35 3.10150 -0.00006 0.00000 -0.00052 -0.00052 3.10099 D36 0.31595 0.00001 0.00000 -0.00132 -0.00132 0.31463 D37 -0.76394 0.00022 0.00000 0.00124 0.00124 -0.76270 D38 0.62633 0.00002 0.00000 0.00083 0.00083 0.62715 D39 -3.10150 0.00006 0.00000 0.00052 0.00052 -3.10099 D40 2.02161 0.00015 0.00000 0.00204 0.00204 2.02366 D41 -2.87130 -0.00006 0.00000 0.00163 0.00163 -2.86968 D42 -0.31595 -0.00001 0.00000 0.00132 0.00132 -0.31463 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.005023 0.001800 NO RMS Displacement 0.001899 0.001200 NO Predicted change in Energy=-1.560000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507920 0.109496 0.436556 2 6 0 1.123372 -0.473418 -0.764606 3 6 0 0.153706 0.122788 -1.561311 4 6 0 -0.153706 -0.122788 1.561311 5 6 0 -1.123372 0.473418 0.764606 6 6 0 -1.507920 -0.109496 -0.436556 7 1 0 2.233770 -0.394106 1.050982 8 1 0 1.324081 -1.520644 -0.907619 9 1 0 -1.324081 1.520644 0.907619 10 1 0 -1.551027 -1.180699 -0.503825 11 1 0 -2.233770 0.394106 -1.050982 12 1 0 1.551027 1.180699 0.503825 13 1 0 -0.151268 -0.370696 -2.467653 14 1 0 0.113809 1.194806 -1.616496 15 1 0 -0.113809 -1.194806 1.616496 16 1 0 0.151268 0.370696 2.467653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389408 0.000000 3 C 2.413616 1.389408 0.000000 4 C 2.019908 2.676519 3.147312 0.000000 5 C 2.676519 2.877993 2.676519 1.389408 0.000000 6 C 3.147312 2.676519 2.019908 2.413616 1.389408 7 H 1.076100 2.129702 3.379041 2.456438 3.479226 8 H 2.120839 1.075834 2.120839 3.198979 3.572484 9 H 3.198979 3.572484 3.198979 2.120839 1.075834 10 H 3.450518 2.778608 2.392377 2.708591 2.127888 11 H 4.036585 3.479226 2.456438 3.379041 2.129702 12 H 1.074179 2.127888 2.708591 2.392377 2.778608 13 H 3.379041 2.129702 1.076100 4.036585 3.479226 14 H 2.708591 2.127888 1.074179 3.450518 2.778608 15 H 2.392377 2.778608 3.450518 1.074179 2.127888 16 H 2.456438 3.479226 4.036585 1.076100 2.129702 6 7 8 9 10 6 C 0.000000 7 H 4.036585 0.000000 8 H 3.198979 2.435722 0.000000 9 H 2.120839 4.042910 4.422362 0.000000 10 H 1.074179 4.166634 2.923158 3.056294 0.000000 11 H 1.076100 4.999844 4.042910 2.435722 1.801536 12 H 3.450518 1.801536 3.056294 2.923158 4.026697 13 H 2.456438 4.250853 2.435722 4.042910 2.544023 14 H 2.392377 3.759563 3.056294 2.923158 3.106886 15 H 2.708591 2.544023 2.923158 3.056294 2.561553 16 H 3.379041 2.632241 4.042910 2.435722 3.759563 11 12 13 14 15 11 H 0.000000 12 H 4.166634 0.000000 13 H 2.632241 3.759563 0.000000 14 H 2.544023 2.561553 1.801536 0.000000 15 H 3.759563 3.106886 4.166634 4.026697 0.000000 16 H 4.250853 2.544023 4.999844 4.166634 1.801536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009954 1.206808 2 6 0 0.626555 1.295431 0.000000 3 6 0 0.000000 1.009954 -1.206808 4 6 0 0.000000 -1.009954 1.206808 5 6 0 -0.626555 -1.295431 0.000000 6 6 0 0.000000 -1.009954 -1.206808 7 1 0 0.524692 1.207009 2.125427 8 1 0 1.695183 1.419745 0.000000 9 1 0 -1.695183 -1.419745 0.000000 10 1 0 1.064755 -1.131142 -1.280776 11 1 0 -0.524692 -1.207009 -2.125427 12 1 0 -1.064755 1.131142 1.280776 13 1 0 0.524692 1.207009 -2.125427 14 1 0 -1.064755 1.131142 -1.280776 15 1 0 1.064755 -1.131142 1.280776 16 1 0 -0.524692 -1.207009 2.125427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874415 4.0358073 2.4710596 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7446999067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000443 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.619320592 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008701 -0.000168795 -0.000130328 2 6 0.000002748 -0.000036303 -0.000002104 3 6 0.000116790 -0.000170027 0.000054808 4 6 -0.000116790 0.000170027 -0.000054808 5 6 -0.000002748 0.000036303 0.000002104 6 6 0.000008701 0.000168795 0.000130328 7 1 -0.000009156 0.000092753 -0.000027183 8 1 0.000000801 -0.000036220 -0.000000784 9 1 -0.000000801 0.000036220 0.000000784 10 1 0.000072601 -0.000050231 0.000016826 11 1 0.000009156 -0.000092753 0.000027183 12 1 -0.000072601 0.000050231 -0.000016826 13 1 0.000022431 0.000092443 0.000019417 14 1 -0.000010951 0.000049626 0.000074125 15 1 0.000010951 -0.000049626 -0.000074125 16 1 -0.000022431 -0.000092443 -0.000019417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170027 RMS 0.000073245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136237 RMS 0.000055614 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00820 0.01419 0.01659 0.01922 Eigenvalues --- 0.02118 0.02120 0.02187 0.02326 0.03064 Eigenvalues --- 0.03127 0.03692 0.03753 0.04820 0.06381 Eigenvalues --- 0.07383 0.08506 0.09018 0.10036 0.11080 Eigenvalues --- 0.11925 0.12558 0.13568 0.15013 0.15027 Eigenvalues --- 0.15481 0.18129 0.31010 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36071 Eigenvalues --- 0.36229 0.36369 0.36457 0.43354 0.45566 Eigenvalues --- 0.45566 0.498191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D26 D11 1 0.26967 0.26967 0.23189 0.23189 0.23189 D30 D9 D25 D10 D24 1 0.23189 0.22982 0.22982 0.22982 0.22982 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9684 Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.00511 0.00000 0.01419 2 R2 -0.65891 0.63144 0.00000 0.00820 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 -0.00009 0.01659 5 R5 -0.03260 0.00511 -0.00003 0.01922 6 R6 0.00000 0.00000 0.00000 0.02118 7 R7 0.65891 -0.63144 0.00000 0.02120 8 R8 -0.00172 0.00000 0.00000 0.02187 9 R9 -0.00143 0.00000 0.00000 0.02326 10 R10 -0.03260 0.00511 0.00000 0.03064 11 R11 -0.00143 0.00000 0.00001 0.03127 12 R12 -0.00172 0.00000 0.00000 0.03692 13 R13 0.03260 -0.00511 0.00000 0.03753 14 R14 0.00000 0.00000 0.00025 0.04820 15 R15 0.00143 0.00000 0.00000 0.06381 16 R16 0.00172 0.00000 0.00009 0.07383 17 A1 0.07330 -0.07435 0.00000 0.08506 18 A2 -0.00243 -0.02178 0.00000 0.09018 19 A3 -0.01451 0.00021 -0.00010 0.10036 20 A4 -0.01692 0.02458 0.00000 0.11080 21 A5 0.00888 0.01576 0.00000 0.11925 22 A6 -0.01567 0.02015 0.00000 0.12558 23 A7 0.00000 0.00000 -0.00019 0.13568 24 A8 0.00850 0.00104 0.00000 0.15013 25 A9 -0.00850 -0.00104 0.00000 0.15027 26 A10 -0.07330 0.07435 0.00000 0.15481 27 A11 0.00243 0.02178 0.00000 0.18129 28 A12 0.01451 -0.00021 -0.00020 0.31010 29 A13 0.01692 -0.02458 0.00000 0.36030 30 A14 -0.00888 -0.01576 0.00000 0.36030 31 A15 0.01567 -0.02015 0.00000 0.36030 32 A16 -0.07330 0.07435 0.00000 0.36058 33 A17 -0.00888 -0.01576 0.00000 0.36058 34 A18 0.01692 -0.02458 0.00000 0.36058 35 A19 0.01451 -0.00021 0.00000 0.36071 36 A20 0.00243 0.02178 -0.00011 0.36229 37 A21 0.01567 -0.02015 0.00000 0.36369 38 A22 0.00000 0.00000 0.00013 0.36457 39 A23 -0.00850 -0.00104 0.00000 0.43354 40 A24 0.00850 0.00104 0.00000 0.45566 41 A25 0.07330 -0.07435 0.00000 0.45566 42 A26 0.00888 0.01576 -0.00028 0.49819 43 A27 -0.01692 0.02458 0.000001000.00000 44 A28 -0.01451 0.00021 0.000001000.00000 45 A29 -0.00243 -0.02178 0.000001000.00000 46 A30 -0.01567 0.02015 0.000001000.00000 47 D1 0.06160 -0.05655 0.000001000.00000 48 D2 0.06329 -0.05635 0.000001000.00000 49 D3 0.05387 -0.03152 0.000001000.00000 50 D4 0.05556 -0.03131 0.000001000.00000 51 D5 -0.01094 -0.02751 0.000001000.00000 52 D6 -0.00925 -0.02731 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03913 -0.00601 0.000001000.00000 55 D9 0.08770 -0.13233 0.000001000.00000 56 D10 -0.08770 0.13233 0.000001000.00000 57 D11 -0.04857 0.12631 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03913 0.00601 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04857 -0.12631 0.000001000.00000 62 D16 0.06160 -0.05655 0.000001000.00000 63 D17 0.05387 -0.03152 0.000001000.00000 64 D18 -0.01094 -0.02751 0.000001000.00000 65 D19 0.06329 -0.05635 0.000001000.00000 66 D20 0.05556 -0.03131 0.000001000.00000 67 D21 -0.00925 -0.02731 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03913 -0.00601 0.000001000.00000 70 D24 0.08770 -0.13233 0.000001000.00000 71 D25 -0.08770 0.13233 0.000001000.00000 72 D26 -0.04857 0.12631 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03913 0.00601 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04857 -0.12631 0.000001000.00000 77 D31 -0.06160 0.05655 0.000001000.00000 78 D32 -0.06329 0.05635 0.000001000.00000 79 D33 0.01094 0.02751 0.000001000.00000 80 D34 0.00925 0.02731 0.000001000.00000 81 D35 -0.05387 0.03152 0.000001000.00000 82 D36 -0.05556 0.03131 0.000001000.00000 83 D37 -0.06160 0.05655 0.000001000.00000 84 D38 0.01094 0.02751 0.000001000.00000 85 D39 -0.05387 0.03152 0.000001000.00000 86 D40 -0.06329 0.05635 0.000001000.00000 87 D41 0.00925 0.02731 0.000001000.00000 88 D42 -0.05556 0.03131 0.000001000.00000 RFO step: Lambda0=1.419092126D-02 Lambda=-2.61507245D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097708 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 6.20D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62560 -0.00008 0.00000 -0.00033 -0.00033 2.62527 R2 5.94756 -0.00005 0.00000 -0.00069 -0.00069 5.94687 R3 2.03354 -0.00007 0.00000 -0.00018 -0.00018 2.03335 R4 2.02990 0.00005 0.00000 0.00014 0.00014 2.03004 R5 2.62560 -0.00008 0.00000 -0.00033 -0.00033 2.62527 R6 2.03303 0.00004 0.00000 0.00009 0.00009 2.03312 R7 5.94756 -0.00005 0.00000 -0.00069 -0.00069 5.94687 R8 2.03354 -0.00007 0.00000 -0.00018 -0.00018 2.03335 R9 2.02990 0.00005 0.00000 0.00014 0.00014 2.03004 R10 2.62560 -0.00008 0.00000 -0.00033 -0.00033 2.62527 R11 2.02990 0.00005 0.00000 0.00014 0.00014 2.03004 R12 2.03354 -0.00007 0.00000 -0.00018 -0.00018 2.03335 R13 2.62560 -0.00008 0.00000 -0.00033 -0.00033 2.62527 R14 2.03303 0.00004 0.00000 0.00009 0.00009 2.03312 R15 2.02990 0.00005 0.00000 0.00014 0.00014 2.03004 R16 2.03354 -0.00007 0.00000 -0.00018 -0.00018 2.03335 A1 1.00720 0.00011 0.00000 0.00050 0.00050 1.00770 A2 2.07597 -0.00003 0.00000 0.00091 0.00091 2.07689 A3 2.07559 -0.00004 0.00000 -0.00027 -0.00027 2.07531 A4 2.45306 0.00003 0.00000 0.00069 0.00069 2.45375 A5 1.69634 -0.00008 0.00000 -0.00112 -0.00112 1.69522 A6 1.98654 0.00003 0.00000 -0.00037 -0.00037 1.98617 A7 2.10465 -0.00014 0.00000 -0.00108 -0.00108 2.10357 A8 2.06198 0.00007 0.00000 0.00066 0.00066 2.06264 A9 2.06198 0.00007 0.00000 0.00066 0.00066 2.06264 A10 1.00720 0.00011 0.00000 0.00050 0.00050 1.00770 A11 2.07597 -0.00003 0.00000 0.00091 0.00091 2.07689 A12 2.07559 -0.00004 0.00000 -0.00027 -0.00027 2.07531 A13 2.45306 0.00003 0.00000 0.00069 0.00069 2.45375 A14 1.69634 -0.00008 0.00000 -0.00112 -0.00112 1.69522 A15 1.98654 0.00003 0.00000 -0.00037 -0.00037 1.98617 A16 1.00720 0.00011 0.00000 0.00050 0.00050 1.00770 A17 1.69634 -0.00008 0.00000 -0.00112 -0.00112 1.69522 A18 2.45306 0.00003 0.00000 0.00069 0.00069 2.45375 A19 2.07559 -0.00004 0.00000 -0.00027 -0.00027 2.07531 A20 2.07597 -0.00003 0.00000 0.00091 0.00091 2.07689 A21 1.98654 0.00003 0.00000 -0.00037 -0.00037 1.98617 A22 2.10465 -0.00014 0.00000 -0.00108 -0.00108 2.10357 A23 2.06198 0.00007 0.00000 0.00066 0.00066 2.06264 A24 2.06198 0.00007 0.00000 0.00066 0.00066 2.06264 A25 1.00720 0.00011 0.00000 0.00050 0.00050 1.00770 A26 1.69634 -0.00008 0.00000 -0.00112 -0.00112 1.69522 A27 2.45306 0.00003 0.00000 0.00069 0.00069 2.45375 A28 2.07559 -0.00004 0.00000 -0.00027 -0.00027 2.07531 A29 2.07597 -0.00003 0.00000 0.00091 0.00091 2.07689 A30 1.98654 0.00003 0.00000 -0.00037 -0.00037 1.98617 D1 0.76270 0.00002 0.00000 0.00040 0.00040 0.76310 D2 -2.02366 -0.00002 0.00000 -0.00050 -0.00050 -2.02416 D3 3.10099 0.00008 0.00000 0.00099 0.00099 3.10198 D4 0.31463 0.00004 0.00000 0.00009 0.00009 0.31472 D5 -0.62715 0.00003 0.00000 0.00137 0.00137 -0.62578 D6 2.86968 -0.00001 0.00000 0.00047 0.00047 2.87015 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05079 0.00001 0.00000 -0.00029 -0.00029 1.05050 D9 -1.43739 0.00006 0.00000 0.00175 0.00175 -1.43565 D10 1.43739 -0.00006 0.00000 -0.00175 -0.00175 1.43565 D11 -0.65341 -0.00004 0.00000 -0.00204 -0.00204 -0.65545 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05079 -0.00001 0.00000 0.00029 0.00029 -1.05050 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65341 0.00004 0.00000 0.00204 0.00204 0.65545 D16 -0.76270 -0.00002 0.00000 -0.00040 -0.00040 -0.76310 D17 -3.10099 -0.00008 0.00000 -0.00099 -0.00099 -3.10198 D18 0.62715 -0.00003 0.00000 -0.00137 -0.00137 0.62578 D19 2.02366 0.00002 0.00000 0.00050 0.00050 2.02416 D20 -0.31463 -0.00004 0.00000 -0.00009 -0.00009 -0.31472 D21 -2.86968 0.00001 0.00000 -0.00047 -0.00047 -2.87015 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.05079 -0.00001 0.00000 0.00029 0.00029 -1.05050 D24 1.43739 -0.00006 0.00000 -0.00175 -0.00175 1.43565 D25 -1.43739 0.00006 0.00000 0.00175 0.00175 -1.43565 D26 0.65341 0.00004 0.00000 0.00204 0.00204 0.65545 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05079 0.00001 0.00000 -0.00029 -0.00029 1.05050 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65341 -0.00004 0.00000 -0.00204 -0.00204 -0.65545 D31 0.76270 0.00002 0.00000 0.00040 0.00040 0.76310 D32 -2.02366 -0.00002 0.00000 -0.00050 -0.00050 -2.02416 D33 -0.62715 0.00003 0.00000 0.00137 0.00137 -0.62578 D34 2.86968 -0.00001 0.00000 0.00047 0.00047 2.87015 D35 3.10099 0.00008 0.00000 0.00099 0.00099 3.10198 D36 0.31463 0.00004 0.00000 0.00009 0.00009 0.31472 D37 -0.76270 -0.00002 0.00000 -0.00040 -0.00040 -0.76310 D38 0.62715 -0.00003 0.00000 -0.00137 -0.00137 0.62578 D39 -3.10099 -0.00008 0.00000 -0.00099 -0.00099 -3.10198 D40 2.02366 0.00002 0.00000 0.00050 0.00050 2.02416 D41 -2.86968 0.00001 0.00000 -0.00047 -0.00047 -2.87015 D42 -0.31463 -0.00004 0.00000 -0.00009 -0.00009 -0.31472 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-1.308626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507928 0.109314 0.435916 2 6 0 1.123506 -0.474385 -0.764703 3 6 0 0.154302 0.122600 -1.561083 4 6 0 -0.154302 -0.122600 1.561083 5 6 0 -1.123506 0.474385 0.764703 6 6 0 -1.507928 -0.109314 -0.435916 7 1 0 2.233958 -0.392853 1.051135 8 1 0 1.324274 -1.521642 -0.907757 9 1 0 -1.324274 1.521642 0.907757 10 1 0 -1.550163 -1.180676 -0.502389 11 1 0 -2.233958 0.392853 -1.051135 12 1 0 1.550163 1.180676 0.502389 13 1 0 -0.151332 -0.369440 -2.467873 14 1 0 0.114822 1.194764 -1.615163 15 1 0 -0.114822 -1.194764 1.615163 16 1 0 0.151332 0.369440 2.467873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389233 0.000000 3 C 2.412568 1.389233 0.000000 4 C 2.020592 2.676905 3.146947 0.000000 5 C 2.676905 2.878942 2.676905 1.389233 0.000000 6 C 3.146947 2.676905 2.020592 2.412568 1.389233 7 H 1.076004 2.130027 3.378512 2.457003 3.479469 8 H 2.121132 1.075881 2.121132 3.199792 3.573915 9 H 3.199792 3.573915 3.199792 2.121132 1.075881 10 H 3.449118 2.777798 2.392605 2.706635 2.127624 11 H 4.036511 3.479469 2.457003 3.378512 2.130027 12 H 1.074252 2.127624 2.706635 2.392605 2.777798 13 H 3.378512 2.130027 1.076004 4.036511 3.479469 14 H 2.706635 2.127624 1.074252 3.449118 2.777798 15 H 2.392605 2.777798 3.449118 1.074252 2.127624 16 H 2.457003 3.479469 4.036511 1.076004 2.130027 6 7 8 9 10 6 C 0.000000 7 H 4.036511 0.000000 8 H 3.199792 2.436995 0.000000 9 H 2.121132 4.043125 4.424078 0.000000 10 H 1.074252 4.165774 2.922836 3.056478 0.000000 11 H 1.076004 4.999913 4.043125 2.436995 1.801301 12 H 3.449118 1.801301 3.056478 2.922836 4.024622 13 H 2.457003 4.251302 2.436995 4.043125 2.545183 14 H 2.392605 3.757713 3.056478 2.922836 3.106953 15 H 2.706635 2.545183 2.922836 3.056478 2.558208 16 H 3.378512 2.631647 4.043125 2.436995 3.757713 11 12 13 14 15 11 H 0.000000 12 H 4.165774 0.000000 13 H 2.631647 3.757713 0.000000 14 H 2.545183 2.558208 1.801301 0.000000 15 H 3.757713 3.106953 4.165774 4.024622 0.000000 16 H 4.251302 2.545183 4.999913 4.165774 1.801301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010296 1.206284 2 6 0 0.627245 1.295624 0.000000 3 6 0 0.000000 1.010296 -1.206284 4 6 0 0.000000 -1.010296 1.206284 5 6 0 -0.627245 -1.295624 0.000000 6 6 0 0.000000 -1.010296 -1.206284 7 1 0 0.523185 1.207340 2.125651 8 1 0 1.695884 1.420244 0.000000 9 1 0 -1.695884 -1.420244 0.000000 10 1 0 1.064964 -1.130991 -1.279104 11 1 0 -0.523185 -1.207340 -2.125651 12 1 0 -1.064964 1.130991 1.279104 13 1 0 0.523185 1.207340 -2.125651 14 1 0 -1.064964 1.130991 -1.279104 15 1 0 1.064964 -1.130991 1.279104 16 1 0 -0.523185 -1.207340 2.125651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899960 4.0335255 2.4712538 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7497541954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.619322161 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000026856 -0.000012703 0.000065317 2 6 0.000020644 -0.000035551 -0.000014229 3 6 -0.000050802 -0.000011941 -0.000049250 4 6 0.000050802 0.000011941 0.000049250 5 6 -0.000020644 0.000035551 0.000014229 6 6 -0.000026856 0.000012703 -0.000065317 7 1 0.000013777 -0.000002685 -0.000016280 8 1 -0.000024141 0.000013099 0.000016451 9 1 0.000024141 -0.000013099 -0.000016451 10 1 0.000063236 0.000003447 0.000033256 11 1 -0.000013777 0.000002685 0.000016280 12 1 -0.000063236 -0.000003447 -0.000033256 13 1 0.000020208 -0.000002748 -0.000006792 14 1 0.000007447 -0.000004141 0.000071021 15 1 -0.000007447 0.000004141 -0.000071021 16 1 -0.000020208 0.000002748 0.000006792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071021 RMS 0.000031867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047326 RMS 0.000019732 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00821 0.01420 0.01539 0.02120 Eigenvalues --- 0.02123 0.02187 0.02191 0.02328 0.03061 Eigenvalues --- 0.03065 0.03695 0.03751 0.03965 0.06376 Eigenvalues --- 0.07263 0.08490 0.09000 0.09947 0.11081 Eigenvalues --- 0.11926 0.12560 0.13392 0.15015 0.15029 Eigenvalues --- 0.15484 0.18126 0.31155 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36075 Eigenvalues --- 0.36226 0.36369 0.36482 0.43350 0.45566 Eigenvalues --- 0.45566 0.505111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D15 D30 1 0.26977 0.26977 0.23195 0.23195 0.23195 D11 D25 D9 D24 D10 1 0.23195 0.22985 0.22985 0.22985 0.22985 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9686 Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.00512 0.00000 0.01420 2 R2 -0.65882 0.63145 0.00000 0.00821 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 0.00004 0.01539 5 R5 -0.03257 0.00512 0.00000 0.02120 6 R6 0.00000 0.00000 0.00000 0.02123 7 R7 0.65882 -0.63145 0.00000 0.02187 8 R8 -0.00172 0.00000 0.00000 0.02191 9 R9 -0.00143 0.00000 0.00000 0.02328 10 R10 -0.03257 0.00512 0.00004 0.03061 11 R11 -0.00143 0.00000 0.00000 0.03065 12 R12 -0.00172 0.00000 0.00000 0.03695 13 R13 0.03257 -0.00512 0.00000 0.03751 14 R14 0.00000 0.00000 -0.00007 0.03965 15 R15 0.00143 0.00000 0.00000 0.06376 16 R16 0.00172 0.00000 0.00004 0.07263 17 A1 0.07333 -0.07439 0.00000 0.08490 18 A2 -0.00245 -0.02172 0.00000 0.09000 19 A3 -0.01448 0.00028 -0.00001 0.09947 20 A4 -0.01704 0.02456 0.00000 0.11081 21 A5 0.00891 0.01576 0.00000 0.11926 22 A6 -0.01567 0.02020 0.00000 0.12560 23 A7 0.00000 0.00000 0.00014 0.13392 24 A8 0.00845 0.00104 0.00000 0.15015 25 A9 -0.00845 -0.00104 0.00000 0.15029 26 A10 -0.07333 0.07439 0.00000 0.15484 27 A11 0.00245 0.02172 0.00000 0.18126 28 A12 0.01448 -0.00028 -0.00002 0.31155 29 A13 0.01704 -0.02456 0.00000 0.36030 30 A14 -0.00891 -0.01576 0.00000 0.36030 31 A15 0.01567 -0.02020 0.00000 0.36030 32 A16 -0.07333 0.07439 0.00000 0.36058 33 A17 -0.00891 -0.01576 0.00000 0.36058 34 A18 0.01704 -0.02456 0.00000 0.36058 35 A19 0.01448 -0.00028 -0.00001 0.36075 36 A20 0.00245 0.02172 -0.00001 0.36226 37 A21 0.01567 -0.02020 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00003 0.36482 39 A23 -0.00845 -0.00104 0.00000 0.43350 40 A24 0.00845 0.00104 0.00000 0.45566 41 A25 0.07333 -0.07439 0.00000 0.45566 42 A26 0.00891 0.01576 0.00005 0.50511 43 A27 -0.01704 0.02456 0.000001000.00000 44 A28 -0.01448 0.00028 0.000001000.00000 45 A29 -0.00245 -0.02172 0.000001000.00000 46 A30 -0.01567 0.02020 0.000001000.00000 47 D1 0.06168 -0.05664 0.000001000.00000 48 D2 0.06335 -0.05643 0.000001000.00000 49 D3 0.05397 -0.03185 0.000001000.00000 50 D4 0.05564 -0.03165 0.000001000.00000 51 D5 -0.01091 -0.02751 0.000001000.00000 52 D6 -0.00923 -0.02730 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03920 -0.00618 0.000001000.00000 55 D9 0.08778 -0.13228 0.000001000.00000 56 D10 -0.08778 0.13228 0.000001000.00000 57 D11 -0.04858 0.12609 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03920 0.00618 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04858 -0.12609 0.000001000.00000 62 D16 0.06168 -0.05664 0.000001000.00000 63 D17 0.05397 -0.03185 0.000001000.00000 64 D18 -0.01091 -0.02751 0.000001000.00000 65 D19 0.06335 -0.05643 0.000001000.00000 66 D20 0.05564 -0.03165 0.000001000.00000 67 D21 -0.00923 -0.02730 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03920 -0.00618 0.000001000.00000 70 D24 0.08778 -0.13228 0.000001000.00000 71 D25 -0.08778 0.13228 0.000001000.00000 72 D26 -0.04858 0.12609 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03920 0.00618 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04858 -0.12609 0.000001000.00000 77 D31 -0.06168 0.05664 0.000001000.00000 78 D32 -0.06335 0.05643 0.000001000.00000 79 D33 0.01091 0.02751 0.000001000.00000 80 D34 0.00923 0.02730 0.000001000.00000 81 D35 -0.05397 0.03185 0.000001000.00000 82 D36 -0.05564 0.03165 0.000001000.00000 83 D37 -0.06168 0.05664 0.000001000.00000 84 D38 0.01091 0.02751 0.000001000.00000 85 D39 -0.05397 0.03185 0.000001000.00000 86 D40 -0.06335 0.05643 0.000001000.00000 87 D41 0.00923 0.02730 0.000001000.00000 88 D42 -0.05564 0.03165 0.000001000.00000 RFO step: Lambda0=1.420052826D-02 Lambda=-4.88275270D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045797 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.82D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00002 0.00000 -0.00001 -0.00001 2.62526 R2 5.94687 -0.00004 0.00000 -0.00027 -0.00027 5.94660 R3 2.03335 0.00000 0.00000 0.00001 0.00001 2.03336 R4 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R5 2.62527 0.00002 0.00000 -0.00001 -0.00001 2.62526 R6 2.03312 -0.00002 0.00000 -0.00009 -0.00009 2.03303 R7 5.94687 -0.00004 0.00000 -0.00028 -0.00027 5.94660 R8 2.03335 0.00000 0.00000 0.00001 0.00001 2.03336 R9 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R10 2.62527 0.00002 0.00000 -0.00001 -0.00001 2.62526 R11 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R12 2.03335 0.00000 0.00000 0.00001 0.00001 2.03336 R13 2.62527 0.00002 0.00000 -0.00001 -0.00001 2.62526 R14 2.03312 -0.00002 0.00000 -0.00009 -0.00009 2.03303 R15 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R16 2.03335 0.00000 0.00000 0.00001 0.00001 2.03336 A1 1.00770 0.00000 0.00000 0.00004 0.00004 1.00774 A2 2.07689 0.00001 0.00000 0.00031 0.00031 2.07720 A3 2.07531 -0.00003 0.00000 -0.00039 -0.00039 2.07493 A4 2.45375 0.00002 0.00000 0.00051 0.00051 2.45426 A5 1.69522 -0.00005 0.00000 -0.00072 -0.00072 1.69451 A6 1.98617 0.00003 0.00000 0.00013 0.00013 1.98630 A7 2.10357 -0.00002 0.00000 -0.00027 -0.00027 2.10330 A8 2.06264 0.00001 0.00000 0.00013 0.00013 2.06277 A9 2.06264 0.00001 0.00000 0.00013 0.00013 2.06277 A10 1.00770 0.00000 0.00000 0.00004 0.00004 1.00774 A11 2.07689 0.00001 0.00000 0.00031 0.00031 2.07720 A12 2.07531 -0.00003 0.00000 -0.00039 -0.00039 2.07493 A13 2.45375 0.00002 0.00000 0.00051 0.00051 2.45426 A14 1.69522 -0.00005 0.00000 -0.00072 -0.00072 1.69451 A15 1.98617 0.00003 0.00000 0.00013 0.00013 1.98630 A16 1.00770 0.00000 0.00000 0.00004 0.00004 1.00774 A17 1.69522 -0.00005 0.00000 -0.00072 -0.00072 1.69451 A18 2.45375 0.00002 0.00000 0.00051 0.00051 2.45426 A19 2.07531 -0.00003 0.00000 -0.00039 -0.00039 2.07493 A20 2.07689 0.00001 0.00000 0.00031 0.00031 2.07720 A21 1.98617 0.00003 0.00000 0.00013 0.00013 1.98630 A22 2.10357 -0.00002 0.00000 -0.00027 -0.00027 2.10330 A23 2.06264 0.00001 0.00000 0.00013 0.00013 2.06277 A24 2.06264 0.00001 0.00000 0.00013 0.00013 2.06277 A25 1.00770 0.00000 0.00000 0.00004 0.00004 1.00774 A26 1.69522 -0.00005 0.00000 -0.00072 -0.00072 1.69451 A27 2.45375 0.00002 0.00000 0.00051 0.00051 2.45426 A28 2.07531 -0.00003 0.00000 -0.00039 -0.00039 2.07493 A29 2.07689 0.00001 0.00000 0.00031 0.00031 2.07720 A30 1.98617 0.00003 0.00000 0.00013 0.00013 1.98630 D1 0.76310 -0.00001 0.00000 0.00014 0.00014 0.76324 D2 -2.02416 -0.00001 0.00000 0.00013 0.00013 -2.02403 D3 3.10198 0.00001 0.00000 0.00065 0.00065 3.10263 D4 0.31472 0.00001 0.00000 0.00064 0.00064 0.31536 D5 -0.62578 0.00002 0.00000 0.00081 0.00081 -0.62497 D6 2.87015 0.00003 0.00000 0.00079 0.00079 2.87095 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05050 0.00001 0.00000 0.00000 0.00000 1.05050 D9 -1.43565 0.00000 0.00000 0.00032 0.00032 -1.43533 D10 1.43565 0.00000 0.00000 -0.00032 -0.00032 1.43533 D11 -0.65545 0.00001 0.00000 -0.00031 -0.00031 -0.65576 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05050 -0.00001 0.00000 0.00000 0.00000 -1.05050 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65545 -0.00001 0.00000 0.00031 0.00031 0.65576 D16 -0.76310 0.00001 0.00000 -0.00014 -0.00014 -0.76324 D17 -3.10198 -0.00001 0.00000 -0.00065 -0.00065 -3.10263 D18 0.62578 -0.00002 0.00000 -0.00081 -0.00081 0.62497 D19 2.02416 0.00001 0.00000 -0.00013 -0.00013 2.02403 D20 -0.31472 -0.00001 0.00000 -0.00064 -0.00064 -0.31536 D21 -2.87015 -0.00003 0.00000 -0.00079 -0.00079 -2.87095 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05050 -0.00001 0.00000 0.00000 0.00000 -1.05050 D24 1.43565 0.00000 0.00000 -0.00032 -0.00032 1.43533 D25 -1.43565 0.00000 0.00000 0.00032 0.00032 -1.43533 D26 0.65545 -0.00001 0.00000 0.00032 0.00031 0.65576 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05050 0.00001 0.00000 0.00000 0.00000 1.05050 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65545 0.00001 0.00000 -0.00032 -0.00031 -0.65576 D31 0.76310 -0.00001 0.00000 0.00014 0.00014 0.76324 D32 -2.02416 -0.00001 0.00000 0.00013 0.00013 -2.02403 D33 -0.62578 0.00002 0.00000 0.00081 0.00081 -0.62497 D34 2.87015 0.00003 0.00000 0.00079 0.00079 2.87095 D35 3.10198 0.00001 0.00000 0.00065 0.00065 3.10263 D36 0.31472 0.00001 0.00000 0.00064 0.00064 0.31536 D37 -0.76310 0.00001 0.00000 -0.00014 -0.00014 -0.76324 D38 0.62578 -0.00002 0.00000 -0.00081 -0.00081 0.62497 D39 -3.10198 -0.00001 0.00000 -0.00065 -0.00065 -3.10263 D40 2.02416 0.00001 0.00000 -0.00013 -0.00013 2.02403 D41 -2.87015 -0.00003 0.00000 -0.00079 -0.00079 -2.87095 D42 -0.31472 -0.00001 0.00000 -0.00064 -0.00064 -0.31536 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001559 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-2.440910D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1469 5.9359 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1469 1.5528 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3892 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7371 29.3677 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9968 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9067 121.8227 109.9611 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.5895 145.9728 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.1292 95.2423 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.7992 116.3095 107.7151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5255 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1808 119.6796 115.5066 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1808 115.5066 119.6796 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7371 111.3488 29.3677 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9968 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9067 109.9611 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.5895 108.3445 145.9728 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1292 109.4122 95.2423 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.7992 107.7151 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7371 111.3488 29.3677 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.1292 109.4122 95.2423 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.5895 108.3445 145.9728 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9067 109.9611 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9968 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.7992 107.7151 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5255 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1808 115.5066 119.6796 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1808 119.6796 115.5066 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7371 29.3677 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.1292 95.2423 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.5895 145.9728 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9067 121.8227 109.9611 -DE/DX = 0.0 ! ! A29 A(5,6,11) 118.9968 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.7992 116.3095 107.7151 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7222 26.8372 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9757 -152.081 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7302 179.1081 -125.2258 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0323 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8545 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4476 179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.189 23.5562 58.2398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2566 -135.0765 -58.9374 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2566 135.0765 58.9374 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5544 -21.3673 -62.8227 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.189 -23.5562 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5544 21.3673 62.8227 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7222 -114.6688 -26.8372 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7302 125.2258 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8545 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9757 64.2899 152.081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0323 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4476 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.189 -58.2398 -23.5562 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2566 58.9374 135.0765 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2566 -58.9374 -135.0765 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5544 62.8227 21.3673 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.189 58.2398 23.5562 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5544 -62.8227 -21.3673 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7222 114.6688 26.8372 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9757 -64.2899 -152.081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8545 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4476 174.2691 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7302 -125.2258 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0323 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7222 -26.8372 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8545 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7302 -179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9757 152.081 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4476 -179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0323 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507928 0.109314 0.435916 2 6 0 1.123506 -0.474385 -0.764703 3 6 0 0.154302 0.122600 -1.561083 4 6 0 -0.154302 -0.122600 1.561083 5 6 0 -1.123506 0.474385 0.764703 6 6 0 -1.507928 -0.109314 -0.435916 7 1 0 2.233958 -0.392853 1.051135 8 1 0 1.324274 -1.521642 -0.907757 9 1 0 -1.324274 1.521642 0.907757 10 1 0 -1.550163 -1.180676 -0.502389 11 1 0 -2.233958 0.392853 -1.051135 12 1 0 1.550163 1.180676 0.502389 13 1 0 -0.151332 -0.369440 -2.467873 14 1 0 0.114822 1.194764 -1.615163 15 1 0 -0.114822 -1.194764 1.615163 16 1 0 0.151332 0.369440 2.467873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389233 0.000000 3 C 2.412568 1.389233 0.000000 4 C 2.020592 2.676905 3.146947 0.000000 5 C 2.676905 2.878942 2.676905 1.389233 0.000000 6 C 3.146947 2.676905 2.020592 2.412568 1.389233 7 H 1.076004 2.130027 3.378512 2.457003 3.479469 8 H 2.121132 1.075881 2.121132 3.199792 3.573915 9 H 3.199792 3.573915 3.199792 2.121132 1.075881 10 H 3.449118 2.777798 2.392605 2.706635 2.127624 11 H 4.036511 3.479469 2.457003 3.378512 2.130027 12 H 1.074252 2.127624 2.706635 2.392605 2.777798 13 H 3.378512 2.130027 1.076004 4.036511 3.479469 14 H 2.706635 2.127624 1.074252 3.449118 2.777798 15 H 2.392605 2.777798 3.449118 1.074252 2.127624 16 H 2.457003 3.479469 4.036511 1.076004 2.130027 6 7 8 9 10 6 C 0.000000 7 H 4.036511 0.000000 8 H 3.199792 2.436995 0.000000 9 H 2.121132 4.043125 4.424078 0.000000 10 H 1.074252 4.165774 2.922836 3.056478 0.000000 11 H 1.076004 4.999913 4.043125 2.436995 1.801301 12 H 3.449118 1.801301 3.056478 2.922836 4.024622 13 H 2.457003 4.251302 2.436995 4.043125 2.545183 14 H 2.392605 3.757713 3.056478 2.922836 3.106953 15 H 2.706635 2.545183 2.922836 3.056478 2.558208 16 H 3.378512 2.631647 4.043125 2.436995 3.757713 11 12 13 14 15 11 H 0.000000 12 H 4.165774 0.000000 13 H 2.631647 3.757713 0.000000 14 H 2.545183 2.558208 1.801301 0.000000 15 H 3.757713 3.106953 4.165774 4.024622 0.000000 16 H 4.251302 2.545183 4.999913 4.165774 1.801301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010296 1.206284 2 6 0 0.627245 1.295624 0.000000 3 6 0 0.000000 1.010296 -1.206284 4 6 0 0.000000 -1.010296 1.206284 5 6 0 -0.627245 -1.295624 0.000000 6 6 0 0.000000 -1.010296 -1.206284 7 1 0 0.523185 1.207340 2.125651 8 1 0 1.695884 1.420244 0.000000 9 1 0 -1.695884 -1.420244 0.000000 10 1 0 1.064964 -1.130991 -1.279104 11 1 0 -0.523185 -1.207340 -2.125651 12 1 0 -1.064964 1.130991 1.279104 13 1 0 0.523185 1.207340 -2.125651 14 1 0 -1.064964 1.130991 -1.279104 15 1 0 1.064964 -1.130991 1.279104 16 1 0 -0.523185 -1.207340 2.125651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899960 4.0335255 2.4712538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10050 -1.03224 -0.95524 -0.87207 Alpha occ. eigenvalues -- -0.76462 -0.74760 -0.65465 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57231 -0.52882 -0.50791 -0.50758 -0.50299 Alpha occ. eigenvalues -- -0.47890 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14418 0.20672 0.27994 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32795 0.33103 0.34112 0.37752 0.38030 Alpha virt. eigenvalues -- 0.38459 0.38810 0.41875 0.53032 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57365 0.87992 0.88835 0.89378 Alpha virt. eigenvalues -- 0.93604 0.97940 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09173 1.12140 1.14691 1.20032 Alpha virt. eigenvalues -- 1.26117 1.28958 1.29580 1.31539 1.33171 Alpha virt. eigenvalues -- 1.34291 1.38372 1.40626 1.41963 1.43375 Alpha virt. eigenvalues -- 1.45966 1.48796 1.61278 1.62730 1.67672 Alpha virt. eigenvalues -- 1.77733 1.95830 2.00053 2.28267 2.30763 Alpha virt. eigenvalues -- 2.75338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372960 0.438465 -0.112776 0.093389 -0.055782 -0.018462 2 C 0.438465 5.303609 0.438465 -0.055782 -0.052706 -0.055782 3 C -0.112776 0.438465 5.372960 -0.018462 -0.055782 0.093389 4 C 0.093389 -0.055782 -0.018462 5.372960 0.438465 -0.112776 5 C -0.055782 -0.052706 -0.055782 0.438465 5.303609 0.438465 6 C -0.018462 -0.055782 0.093389 -0.112776 0.438465 5.372960 7 H 0.387619 -0.044506 0.003386 -0.010553 0.001085 0.000187 8 H -0.042396 0.407715 -0.042396 0.000219 0.000009 0.000219 9 H 0.000219 0.000009 0.000219 -0.042396 0.407715 -0.042396 10 H 0.000460 -0.006376 -0.020978 0.000557 -0.049667 0.397065 11 H 0.000187 0.001085 -0.010553 0.003386 -0.044506 0.387619 12 H 0.397065 -0.049667 0.000557 -0.020978 -0.006376 0.000460 13 H 0.003386 -0.044506 0.387619 0.000187 0.001085 -0.010553 14 H 0.000557 -0.049667 0.397065 0.000460 -0.006376 -0.020978 15 H -0.020978 -0.006376 0.000460 0.397065 -0.049667 0.000557 16 H -0.010553 0.001085 0.000187 0.387619 -0.044506 0.003386 7 8 9 10 11 12 1 C 0.387619 -0.042396 0.000219 0.000460 0.000187 0.397065 2 C -0.044506 0.407715 0.000009 -0.006376 0.001085 -0.049667 3 C 0.003386 -0.042396 0.000219 -0.020978 -0.010553 0.000557 4 C -0.010553 0.000219 -0.042396 0.000557 0.003386 -0.020978 5 C 0.001085 0.000009 0.407715 -0.049667 -0.044506 -0.006376 6 C 0.000187 0.000219 -0.042396 0.397065 0.387619 0.000460 7 H 0.471863 -0.002383 -0.000016 -0.000011 0.000000 -0.024105 8 H -0.002383 0.468734 0.000004 0.000396 -0.000016 0.002273 9 H -0.000016 0.000004 0.468734 0.002273 -0.002383 0.000396 10 H -0.000011 0.000396 0.002273 0.474367 -0.024105 -0.000005 11 H 0.000000 -0.000016 -0.002383 -0.024105 0.471863 -0.000011 12 H -0.024105 0.002273 0.000396 -0.000005 -0.000011 0.474367 13 H -0.000062 -0.002383 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002273 0.000396 0.000956 -0.000562 0.001848 15 H -0.000562 0.000396 0.002273 0.001848 -0.000042 0.000956 16 H -0.000292 -0.000016 -0.002383 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000557 -0.020978 -0.010553 2 C -0.044506 -0.049667 -0.006376 0.001085 3 C 0.387619 0.397065 0.000460 0.000187 4 C 0.000187 0.000460 0.397065 0.387619 5 C 0.001085 -0.006376 -0.049667 -0.044506 6 C -0.010553 -0.020978 0.000557 0.003386 7 H -0.000062 -0.000042 -0.000562 -0.000292 8 H -0.002383 0.002273 0.000396 -0.000016 9 H -0.000016 0.000396 0.002273 -0.002383 10 H -0.000562 0.000956 0.001848 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001848 0.000956 -0.000562 13 H 0.471863 -0.024105 -0.000011 0.000000 14 H -0.024105 0.474367 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474367 -0.024105 16 H 0.000000 -0.000011 -0.024105 0.471863 Mulliken charges: 1 1 C -0.433360 2 C -0.225067 3 C -0.433360 4 C -0.433360 5 C -0.225067 6 C -0.433360 7 H 0.218393 8 H 0.207352 9 H 0.207352 10 H 0.223825 11 H 0.218393 12 H 0.223825 13 H 0.218393 14 H 0.223825 15 H 0.223825 16 H 0.218393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 2 C -0.017715 3 C 0.008857 4 C 0.008857 5 C -0.017715 6 C 0.008857 Electronic spatial extent (au): = 569.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3648 YY= -44.8846 ZZ= -35.6406 XY= -0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5985 YY= -5.9213 ZZ= 3.3228 XY= -0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7036 YYYY= -393.4364 ZZZZ= -308.3173 XXXY= -29.5211 XXXZ= 0.0000 YYYX= -34.8335 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9690 XXZZ= -69.5936 YYZZ= -110.7348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9925 N-N= 2.317497541954D+02 E-N=-1.001840109072D+03 KE= 2.312263876317D+02 Symmetry AG KE= 7.470581766977D+01 Symmetry BG KE= 3.950844838686D+01 Symmetry AU KE= 4.131889619282D+01 Symmetry BU KE= 7.569322538227D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C6H10|JAB213|08-Dec-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,1.5079280636,0.1093139955,0.435916003|C,1. 123506073,-0.4743845926,-0.7647026898|C,0.154301581,0.1226002486,-1.56 10828164|C,-0.1543015814,-0.1226002486,1.5610828157|C,-1.1235060735,0. 4743845927,0.7647026891|C,-1.5079280641,-0.1093139955,-0.4359160038|H, 2.2339576058,-0.3928525907,1.0511345351|H,1.32427377,-1.5216419118,-0. 9077566538|H,-1.3242737705,1.5216419118,0.9077566531|H,-1.5501634087,- 1.1806755954,-0.5023892132|H,-2.2339576063,0.3928525908,-1.0511345358| H,1.5501634083,1.1806755955,0.5023892124|H,-0.1513324689,-0.3694402477 ,-2.467872757|H,0.1148221848,1.1947639034,-1.6151629819|H,-0.114822185 3,-1.1947639034,1.6151629811|H,0.1513324684,0.3694402477,2.4678727562| |Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193222|RMSD=1.769e-009|R MSF=3.187e-005|Dipole=0.,0.,0.|Quadrupole=-2.1942241,1.8620588,0.33216 53,-0.5517868,3.1581477,0.3699706|PG=C02H [SGH(C2H2),X(C4H8)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:57:26 2015. 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=2,75=-5,116=1,140=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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5079280636,0.1093139955,0.435916003 C,0,1.123506073,-0.4743845926,-0.7647026898 C,0,0.154301581,0.1226002486,-1.5610828164 C,0,-0.1543015814,-0.1226002486,1.5610828157 C,0,-1.1235060735,0.4743845927,0.7647026891 C,0,-1.5079280641,-0.1093139955,-0.4359160038 H,0,2.2339576058,-0.3928525907,1.0511345351 H,0,1.32427377,-1.5216419118,-0.9077566538 H,0,-1.3242737705,1.5216419118,0.9077566531 H,0,-1.5501634087,-1.1806755954,-0.5023892132 H,0,-2.2339576063,0.3928525908,-1.0511345358 H,0,1.5501634083,1.1806755955,0.5023892124 H,0,-0.1513324689,-0.3694402477,-2.467872757 H,0,0.1148221848,1.1947639034,-1.6151629819 H,0,-0.1148221853,-1.1947639034,1.6151629811 H,0,0.1513324684,0.3694402477,2.4678727562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1469 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1469 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7371 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9968 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9067 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.5895 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.1292 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.7992 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5255 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1808 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1808 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7371 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.9968 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9067 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.5895 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.1292 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.7992 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7371 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.1292 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.5895 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9067 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.9968 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.7992 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.5255 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1808 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1808 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7371 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.1292 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.5895 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9067 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 118.9968 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.7992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7222 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9757 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7302 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0323 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8545 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4476 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.189 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2566 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2566 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5544 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.189 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5544 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7222 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7302 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8545 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9757 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0323 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4476 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.189 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2566 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2566 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5544 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.189 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5544 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7222 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9757 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8545 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4476 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7302 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0323 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7222 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8545 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7302 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9757 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4476 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0323 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 1.507928 0.109314 0.435916 2 6 0 1.123506 -0.474385 -0.764703 3 6 0 0.154302 0.122600 -1.561083 4 6 0 -0.154302 -0.122600 1.561083 5 6 0 -1.123506 0.474385 0.764703 6 6 0 -1.507928 -0.109314 -0.435916 7 1 0 2.233958 -0.392853 1.051135 8 1 0 1.324274 -1.521642 -0.907757 9 1 0 -1.324274 1.521642 0.907757 10 1 0 -1.550163 -1.180676 -0.502389 11 1 0 -2.233958 0.392853 -1.051135 12 1 0 1.550163 1.180676 0.502389 13 1 0 -0.151332 -0.369440 -2.467873 14 1 0 0.114822 1.194764 -1.615163 15 1 0 -0.114822 -1.194764 1.615163 16 1 0 0.151332 0.369440 2.467873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389233 0.000000 3 C 2.412568 1.389233 0.000000 4 C 2.020592 2.676905 3.146947 0.000000 5 C 2.676905 2.878942 2.676905 1.389233 0.000000 6 C 3.146947 2.676905 2.020592 2.412568 1.389233 7 H 1.076004 2.130027 3.378512 2.457003 3.479469 8 H 2.121132 1.075881 2.121132 3.199792 3.573915 9 H 3.199792 3.573915 3.199792 2.121132 1.075881 10 H 3.449118 2.777798 2.392605 2.706635 2.127624 11 H 4.036511 3.479469 2.457003 3.378512 2.130027 12 H 1.074252 2.127624 2.706635 2.392605 2.777798 13 H 3.378512 2.130027 1.076004 4.036511 3.479469 14 H 2.706635 2.127624 1.074252 3.449118 2.777798 15 H 2.392605 2.777798 3.449118 1.074252 2.127624 16 H 2.457003 3.479469 4.036511 1.076004 2.130027 6 7 8 9 10 6 C 0.000000 7 H 4.036511 0.000000 8 H 3.199792 2.436995 0.000000 9 H 2.121132 4.043125 4.424078 0.000000 10 H 1.074252 4.165774 2.922836 3.056478 0.000000 11 H 1.076004 4.999913 4.043125 2.436995 1.801301 12 H 3.449118 1.801301 3.056478 2.922836 4.024622 13 H 2.457003 4.251302 2.436995 4.043125 2.545183 14 H 2.392605 3.757713 3.056478 2.922836 3.106953 15 H 2.706635 2.545183 2.922836 3.056478 2.558208 16 H 3.378512 2.631647 4.043125 2.436995 3.757713 11 12 13 14 15 11 H 0.000000 12 H 4.165774 0.000000 13 H 2.631647 3.757713 0.000000 14 H 2.545183 2.558208 1.801301 0.000000 15 H 3.757713 3.106953 4.165774 4.024622 0.000000 16 H 4.251302 2.545183 4.999913 4.165774 1.801301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010296 1.206284 2 6 0 0.627245 1.295624 0.000000 3 6 0 0.000000 1.010296 -1.206284 4 6 0 0.000000 -1.010296 1.206284 5 6 0 -0.627245 -1.295624 0.000000 6 6 0 0.000000 -1.010296 -1.206284 7 1 0 0.523185 1.207340 2.125651 8 1 0 1.695884 1.420244 0.000000 9 1 0 -1.695884 -1.420244 0.000000 10 1 0 1.064964 -1.130991 -1.279104 11 1 0 -0.523185 -1.207340 -2.125651 12 1 0 -1.064964 1.130991 1.279104 13 1 0 0.523185 1.207340 -2.125651 14 1 0 -1.064964 1.130991 -1.279104 15 1 0 1.064964 -1.130991 1.279104 16 1 0 -0.523185 -1.207340 2.125651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899960 4.0335255 2.4712538 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7497541954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Boat2_TS_opt+frq_3-21.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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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. SCF Done: E(RHF) = -231.619322161 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.46D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.77D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.06D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.95D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 5.02D-03 2.66D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.39D-04 3.80D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.20D-06 3.63D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.08D-08 4.53D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 5.19D-10 3.47D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.90D-12 2.76D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.28D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10050 -1.03224 -0.95524 -0.87207 Alpha occ. eigenvalues -- -0.76462 -0.74760 -0.65465 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57231 -0.52882 -0.50791 -0.50758 -0.50299 Alpha occ. eigenvalues -- -0.47890 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14418 0.20672 0.27994 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32795 0.33103 0.34112 0.37752 0.38030 Alpha virt. eigenvalues -- 0.38459 0.38810 0.41875 0.53032 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57365 0.87992 0.88835 0.89378 Alpha virt. eigenvalues -- 0.93604 0.97940 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09173 1.12140 1.14691 1.20032 Alpha virt. eigenvalues -- 1.26117 1.28958 1.29580 1.31539 1.33171 Alpha virt. eigenvalues -- 1.34291 1.38372 1.40626 1.41963 1.43375 Alpha virt. eigenvalues -- 1.45966 1.48796 1.61278 1.62730 1.67672 Alpha virt. eigenvalues -- 1.77733 1.95830 2.00053 2.28267 2.30763 Alpha virt. eigenvalues -- 2.75338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372960 0.438465 -0.112776 0.093389 -0.055782 -0.018462 2 C 0.438465 5.303609 0.438465 -0.055782 -0.052706 -0.055782 3 C -0.112776 0.438465 5.372960 -0.018462 -0.055782 0.093389 4 C 0.093389 -0.055782 -0.018462 5.372960 0.438465 -0.112776 5 C -0.055782 -0.052706 -0.055782 0.438465 5.303609 0.438465 6 C -0.018462 -0.055782 0.093389 -0.112776 0.438465 5.372960 7 H 0.387619 -0.044506 0.003386 -0.010553 0.001085 0.000187 8 H -0.042396 0.407715 -0.042396 0.000219 0.000009 0.000219 9 H 0.000219 0.000009 0.000219 -0.042396 0.407715 -0.042396 10 H 0.000460 -0.006376 -0.020978 0.000557 -0.049667 0.397065 11 H 0.000187 0.001085 -0.010553 0.003386 -0.044506 0.387619 12 H 0.397065 -0.049667 0.000557 -0.020978 -0.006376 0.000460 13 H 0.003386 -0.044506 0.387619 0.000187 0.001085 -0.010553 14 H 0.000557 -0.049667 0.397065 0.000460 -0.006376 -0.020978 15 H -0.020978 -0.006376 0.000460 0.397065 -0.049667 0.000557 16 H -0.010553 0.001085 0.000187 0.387619 -0.044506 0.003386 7 8 9 10 11 12 1 C 0.387619 -0.042396 0.000219 0.000460 0.000187 0.397065 2 C -0.044506 0.407715 0.000009 -0.006376 0.001085 -0.049667 3 C 0.003386 -0.042396 0.000219 -0.020978 -0.010553 0.000557 4 C -0.010553 0.000219 -0.042396 0.000557 0.003386 -0.020978 5 C 0.001085 0.000009 0.407715 -0.049667 -0.044506 -0.006376 6 C 0.000187 0.000219 -0.042396 0.397065 0.387619 0.000460 7 H 0.471863 -0.002383 -0.000016 -0.000011 0.000000 -0.024105 8 H -0.002383 0.468734 0.000004 0.000396 -0.000016 0.002273 9 H -0.000016 0.000004 0.468734 0.002273 -0.002383 0.000396 10 H -0.000011 0.000396 0.002273 0.474367 -0.024105 -0.000005 11 H 0.000000 -0.000016 -0.002383 -0.024105 0.471863 -0.000011 12 H -0.024105 0.002273 0.000396 -0.000005 -0.000011 0.474367 13 H -0.000062 -0.002383 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002273 0.000396 0.000956 -0.000562 0.001848 15 H -0.000562 0.000396 0.002273 0.001848 -0.000042 0.000956 16 H -0.000292 -0.000016 -0.002383 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000557 -0.020978 -0.010553 2 C -0.044506 -0.049667 -0.006376 0.001085 3 C 0.387619 0.397065 0.000460 0.000187 4 C 0.000187 0.000460 0.397065 0.387619 5 C 0.001085 -0.006376 -0.049667 -0.044506 6 C -0.010553 -0.020978 0.000557 0.003386 7 H -0.000062 -0.000042 -0.000562 -0.000292 8 H -0.002383 0.002273 0.000396 -0.000016 9 H -0.000016 0.000396 0.002273 -0.002383 10 H -0.000562 0.000956 0.001848 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001848 0.000956 -0.000562 13 H 0.471863 -0.024105 -0.000011 0.000000 14 H -0.024105 0.474367 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474367 -0.024105 16 H 0.000000 -0.000011 -0.024105 0.471863 Mulliken charges: 1 1 C -0.433360 2 C -0.225067 3 C -0.433360 4 C -0.433360 5 C -0.225067 6 C -0.433360 7 H 0.218393 8 H 0.207352 9 H 0.207352 10 H 0.223825 11 H 0.218393 12 H 0.223825 13 H 0.218393 14 H 0.223825 15 H 0.223825 16 H 0.218393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 2 C -0.017715 3 C 0.008857 4 C 0.008857 5 C -0.017715 6 C 0.008857 APT charges: 1 1 C 0.084320 2 C -0.212459 3 C 0.084320 4 C 0.084320 5 C -0.212459 6 C 0.084320 7 H 0.017924 8 H 0.027405 9 H 0.027405 10 H -0.009717 11 H 0.017924 12 H -0.009717 13 H 0.017924 14 H -0.009717 15 H -0.009717 16 H 0.017924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092527 2 C -0.185054 3 C 0.092527 4 C 0.092527 5 C -0.185054 6 C 0.092527 Electronic spatial extent (au): = 569.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3648 YY= -44.8846 ZZ= -35.6406 XY= -0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5985 YY= -5.9213 ZZ= 3.3228 XY= -0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7035 YYYY= -393.4364 ZZZZ= -308.3173 XXXY= -29.5211 XXXZ= 0.0000 YYYX= -34.8335 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9690 XXZZ= -69.5936 YYZZ= -110.7348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9925 N-N= 2.317497541954D+02 E-N=-1.001840109074D+03 KE= 2.312263876298D+02 Symmetry AG KE= 7.470581767223D+01 Symmetry BG KE= 3.950844838387D+01 Symmetry AU KE= 4.131889619226D+01 Symmetry BU KE= 7.569322538148D+01 Exact polarizability: 53.544 8.584 60.381 0.000 0.000 70.953 Approx polarizability: 50.668 10.854 59.065 0.000 0.000 69.200 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7324 -1.7525 -0.0017 -0.0002 0.0012 3.9606 Low frequencies --- 4.8388 209.4948 395.9253 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0167100 7.4774151 2.5548226 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000080 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 AU AU AG Frequencies -- -817.7324 209.4948 395.9253 Red. masses -- 9.8840 2.2190 6.7711 Frc consts -- 3.8941 0.0574 0.6254 IR Inten -- 5.8311 1.5758 0.0000 Raman Activ -- 0.0000 0.0000 16.9423 Depolar (P) -- 0.0000 0.0000 0.3834 Depolar (U) -- 0.0000 0.0000 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 -0.07 0.16 0.00 0.03 0.04 0.33 0.00 2 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.04 0.19 0.00 3 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 0.04 0.33 0.00 4 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 -0.04 -0.33 0.00 5 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.04 -0.19 0.00 6 6 0.05 0.43 -0.07 0.16 0.00 0.03 -0.04 -0.33 0.00 7 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 0.05 0.24 0.01 8 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.03 0.26 0.00 9 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.03 -0.26 0.00 10 1 0.00 -0.21 -0.05 0.18 0.12 0.20 -0.03 -0.15 0.02 11 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 -0.05 -0.24 -0.01 12 1 0.00 -0.21 -0.05 0.18 0.12 0.20 0.03 0.15 -0.02 13 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 0.05 0.24 -0.01 14 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 0.03 0.15 0.02 15 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 -0.03 -0.15 -0.02 16 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 -0.05 -0.24 0.01 4 5 6 BG BU AG Frequencies -- 419.2041 421.8811 496.8461 Red. masses -- 4.3770 1.9981 1.8038 Frc consts -- 0.4532 0.2095 0.2623 IR Inten -- 0.0000 6.3766 0.0000 Raman Activ -- 17.2300 0.0000 3.8912 Depolar (P) -- 0.7500 0.7500 0.5422 Depolar (U) -- 0.8571 0.8571 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 2 6 0.00 0.00 0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 3 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 4 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 5 6 0.00 0.00 -0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 6 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 7 1 0.09 0.14 0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.04 8 1 0.00 0.00 0.11 -0.15 0.42 0.00 -0.12 0.13 0.00 9 1 0.00 0.00 -0.11 -0.15 0.42 0.00 0.12 -0.13 0.00 10 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 11 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 -0.29 0.02 0.04 12 1 0.02 0.26 0.23 0.04 -0.20 0.24 0.08 0.00 0.36 13 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 0.29 -0.02 0.04 14 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 15 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 16 1 0.09 0.14 -0.14 0.16 -0.02 0.02 -0.29 0.02 -0.04 7 8 9 BU AG BU Frequencies -- 527.9233 574.6671 876.2128 Red. masses -- 1.5774 2.6364 1.6032 Frc consts -- 0.2590 0.5130 0.7252 IR Inten -- 1.2964 0.0000 171.5052 Raman Activ -- 0.0000 36.1842 0.0000 Depolar (P) -- 0.0000 0.7495 0.7500 Depolar (U) -- 0.0000 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.07 0.07 -0.08 -0.05 -0.02 -0.04 -0.02 2 6 0.07 0.08 0.00 0.07 0.21 0.00 0.02 0.15 0.00 3 6 -0.01 -0.05 0.07 0.07 -0.08 0.05 -0.02 -0.04 0.02 4 6 -0.01 -0.05 0.07 -0.07 0.08 -0.05 -0.02 -0.04 0.02 5 6 0.07 0.08 0.00 -0.07 -0.21 0.00 0.02 0.15 0.00 6 6 -0.01 -0.05 -0.07 -0.07 0.08 0.05 -0.02 -0.04 -0.02 7 1 -0.23 0.06 0.03 -0.03 -0.05 0.01 0.02 -0.38 0.03 8 1 0.03 0.36 0.00 0.02 0.59 0.00 0.09 -0.36 0.00 9 1 0.03 0.36 0.00 -0.02 -0.59 0.00 0.09 -0.36 0.00 10 1 -0.04 -0.18 -0.27 -0.06 0.13 0.11 0.01 0.14 0.03 11 1 -0.23 0.06 0.03 0.03 0.05 -0.01 0.02 -0.38 0.03 12 1 -0.04 -0.18 -0.27 0.06 -0.13 -0.11 0.01 0.14 0.03 13 1 -0.23 0.06 -0.03 -0.03 -0.05 -0.01 0.02 -0.38 -0.03 14 1 -0.04 -0.18 0.27 0.06 -0.13 0.11 0.01 0.14 -0.03 15 1 -0.04 -0.18 0.27 -0.06 0.13 -0.11 0.01 0.14 -0.03 16 1 -0.23 0.06 -0.03 0.03 0.05 0.01 0.02 -0.38 -0.03 10 11 12 AG AU BG Frequencies -- 876.5937 905.5041 909.5698 Red. masses -- 1.3915 1.1816 1.1447 Frc consts -- 0.6300 0.5708 0.5580 IR Inten -- 0.0000 30.1289 0.0000 Raman Activ -- 9.7620 0.0000 0.7339 Depolar (P) -- 0.7225 0.7494 0.7500 Depolar (U) -- 0.8389 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.01 0.03 0.04 -0.05 -0.01 -0.03 2 6 -0.02 0.12 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 3 6 -0.02 0.00 0.04 0.01 -0.03 0.04 0.05 0.01 -0.03 4 6 0.02 0.00 -0.04 0.01 -0.03 0.04 -0.05 -0.01 0.03 5 6 0.02 -0.12 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 6 6 0.02 0.00 0.04 -0.01 0.03 0.04 0.05 0.01 0.03 7 1 0.07 -0.34 -0.02 -0.05 0.45 -0.02 0.19 -0.26 -0.11 8 1 0.05 -0.44 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 9 1 -0.05 0.44 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 10 1 0.00 -0.14 -0.06 0.00 0.19 -0.03 0.00 -0.30 -0.20 11 1 -0.07 0.34 0.02 -0.05 0.45 -0.02 -0.19 0.26 0.11 12 1 0.00 0.14 0.06 0.00 0.19 -0.03 0.00 0.30 0.20 13 1 0.07 -0.34 0.02 0.05 -0.45 -0.02 -0.19 0.26 -0.11 14 1 0.00 0.14 -0.06 0.00 -0.19 -0.03 0.00 -0.30 0.20 15 1 0.00 -0.14 0.06 0.00 -0.19 -0.03 0.00 0.30 -0.20 16 1 -0.07 0.34 -0.02 0.05 -0.45 -0.02 0.19 -0.26 0.11 13 14 15 AU AG BU Frequencies -- 1019.0376 1087.3149 1097.2033 Red. masses -- 1.2974 1.9475 1.2736 Frc consts -- 0.7938 1.3566 0.9033 IR Inten -- 3.5184 0.0000 38.4851 Raman Activ -- 0.0000 36.3197 0.0000 Depolar (P) -- 0.0000 0.1278 0.0000 Depolar (U) -- 0.0000 0.2267 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 0.01 -0.03 0.12 -0.02 0.00 -0.06 2 6 0.00 0.00 0.02 0.03 0.10 0.00 0.02 -0.05 0.00 3 6 -0.08 0.02 0.01 0.01 -0.03 -0.12 -0.02 0.00 0.06 4 6 -0.08 0.02 0.01 -0.01 0.03 0.12 -0.02 0.00 0.06 5 6 0.00 0.00 0.02 -0.03 -0.10 0.00 0.02 -0.05 0.00 6 6 0.08 -0.02 0.01 -0.01 0.03 -0.12 -0.02 0.00 -0.06 7 1 -0.21 0.07 0.15 -0.24 0.21 0.22 0.17 -0.16 -0.14 8 1 0.00 0.00 -0.20 0.10 -0.37 0.00 -0.04 0.45 0.00 9 1 0.00 0.00 -0.20 -0.10 0.37 0.00 -0.04 0.45 0.00 10 1 0.03 -0.25 -0.29 0.01 -0.03 0.09 0.01 0.25 0.08 11 1 -0.21 0.07 0.15 0.24 -0.21 -0.22 0.17 -0.16 -0.14 12 1 0.03 -0.25 -0.29 -0.01 0.03 -0.09 0.01 0.25 0.08 13 1 0.21 -0.07 0.15 -0.24 0.21 -0.22 0.17 -0.16 0.14 14 1 -0.03 0.25 -0.29 -0.01 0.03 0.09 0.01 0.25 -0.08 15 1 -0.03 0.25 -0.29 0.01 -0.03 -0.09 0.01 0.25 -0.08 16 1 0.21 -0.07 0.15 0.24 -0.21 0.22 0.17 -0.16 0.14 16 17 18 BG BU AU Frequencies -- 1107.3915 1135.3679 1137.1323 Red. masses -- 1.0525 1.7023 1.0261 Frc consts -- 0.7605 1.2929 0.7817 IR Inten -- 0.0000 4.3143 2.7703 Raman Activ -- 3.5501 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0927 Depolar (U) -- 0.8571 0.0000 0.1697 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 -0.02 -0.11 0.00 0.02 0.01 2 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.01 0.02 -0.02 0.11 0.00 -0.02 0.01 4 6 0.03 0.00 -0.01 0.02 -0.02 0.11 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.01 0.02 -0.02 -0.11 0.00 0.02 0.01 7 1 -0.16 -0.22 0.16 0.17 0.28 -0.26 -0.11 -0.21 0.12 8 1 0.00 0.00 -0.26 -0.03 -0.33 0.00 0.00 0.00 -0.16 9 1 0.00 0.00 0.26 -0.03 -0.33 0.00 0.00 0.00 -0.16 10 1 -0.03 -0.23 0.25 0.03 -0.05 0.02 0.02 0.36 -0.18 11 1 0.16 0.22 -0.16 0.17 0.28 -0.26 -0.11 -0.21 0.12 12 1 0.03 0.23 -0.25 0.03 -0.05 0.02 0.02 0.36 -0.18 13 1 0.16 0.22 0.16 0.17 0.28 0.26 0.11 0.21 0.12 14 1 -0.03 -0.23 -0.25 0.03 -0.05 -0.02 -0.02 -0.36 -0.18 15 1 0.03 0.23 0.25 0.03 -0.05 -0.02 -0.02 -0.36 -0.18 16 1 -0.16 -0.22 -0.16 0.17 0.28 0.26 0.11 0.21 0.12 19 20 21 AG AG BG Frequencies -- 1165.0108 1221.8330 1247.4046 Red. masses -- 1.2568 1.1710 1.2331 Frc consts -- 1.0051 1.0300 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9710 12.6109 7.7295 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.06 0.04 0.02 -0.03 0.00 0.07 -0.01 2 6 0.03 -0.04 0.00 -0.04 0.01 0.00 0.00 0.00 -0.02 3 6 -0.01 0.03 -0.06 0.04 0.02 0.03 0.00 -0.07 -0.01 4 6 0.01 -0.03 0.06 -0.04 -0.02 -0.03 0.00 0.07 0.01 5 6 -0.03 0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.02 6 6 0.01 -0.03 -0.06 -0.04 -0.02 0.03 0.00 -0.07 0.01 7 1 -0.10 -0.39 0.20 0.02 0.03 -0.02 0.00 -0.36 0.06 8 1 0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 0.01 9 1 -0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 -0.01 10 1 0.03 0.16 -0.01 0.00 0.45 0.03 0.04 0.33 -0.05 11 1 0.10 0.39 -0.20 -0.02 -0.03 0.02 0.00 0.36 -0.06 12 1 -0.03 -0.16 0.01 0.00 -0.45 -0.03 -0.04 -0.33 0.05 13 1 -0.10 -0.39 -0.20 0.02 0.03 0.02 0.00 0.36 0.06 14 1 -0.03 -0.16 -0.01 0.00 -0.45 0.03 0.04 0.33 0.05 15 1 0.03 0.16 0.01 0.00 0.45 -0.03 -0.04 -0.33 -0.05 16 1 0.10 0.39 0.20 -0.02 -0.03 -0.02 0.00 -0.36 -0.06 22 23 24 BU AU AG Frequencies -- 1267.1457 1368.0533 1391.3806 Red. masses -- 1.3422 1.4594 1.8716 Frc consts -- 1.2698 1.6093 2.1348 IR Inten -- 6.1912 2.9424 0.0000 Raman Activ -- 0.0000 0.0000 23.8592 Depolar (P) -- 0.0000 0.2896 0.2107 Depolar (U) -- 0.0000 0.4492 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 0.08 0.00 -0.01 2 6 0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 3 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 0.08 0.00 0.01 4 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 6 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 -0.08 0.00 0.01 7 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 8 1 0.00 -0.02 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 9 1 0.00 -0.02 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 10 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 -0.07 -0.18 0.39 11 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 12 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 0.07 0.18 -0.39 13 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 14 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 0.07 0.18 0.39 15 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 -0.07 -0.18 -0.39 16 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 25 26 27 BG BU AU Frequencies -- 1412.0992 1414.2785 1575.4328 Red. masses -- 1.3651 1.9614 1.4006 Frc consts -- 1.6038 2.3115 2.0482 IR Inten -- 0.0000 1.1725 4.9056 Raman Activ -- 26.1022 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.7302 Depolar (U) -- 0.8571 0.0000 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 3 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 4 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 5 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 6 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 7 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 8 1 0.00 0.00 -0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 10 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 11 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 12 1 -0.06 -0.06 0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 13 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 14 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 15 1 -0.06 -0.06 -0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 16 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1606.1420 1677.8555 1679.5606 Red. masses -- 1.2439 1.4323 1.2233 Frc consts -- 1.8905 2.3758 2.0331 IR Inten -- 0.0000 0.1999 11.4609 Raman Activ -- 18.3093 0.0000 0.0000 Depolar (P) -- 0.7500 0.7490 0.0000 Depolar (U) -- 0.8571 0.8565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.02 0.07 0.04 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.02 -0.02 0.00 3 6 -0.02 0.01 0.00 0.02 -0.02 0.07 0.04 0.00 0.06 4 6 0.02 -0.01 0.00 0.02 -0.02 0.07 0.04 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.02 -0.02 0.00 6 6 -0.02 0.01 0.00 -0.02 0.02 0.07 0.04 0.00 -0.06 7 1 -0.30 0.01 0.19 0.28 -0.08 -0.08 -0.33 0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 -0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 -0.03 0.00 0.00 10 1 -0.04 -0.08 -0.26 -0.06 -0.09 -0.34 0.06 0.06 0.33 11 1 0.30 -0.01 -0.19 0.28 -0.08 -0.08 -0.33 0.01 0.15 12 1 0.04 0.08 0.26 -0.06 -0.09 -0.34 0.06 0.06 0.33 13 1 0.30 -0.01 0.19 -0.28 0.08 -0.08 -0.33 0.01 -0.15 14 1 -0.04 -0.08 0.26 0.06 0.09 -0.34 0.06 0.06 -0.33 15 1 0.04 0.08 -0.26 0.06 0.09 -0.34 0.06 0.06 -0.33 16 1 -0.30 0.01 -0.19 -0.28 0.08 -0.08 -0.33 0.01 -0.15 31 32 33 AG BG BU Frequencies -- 1680.8501 1732.1631 3299.0752 Red. masses -- 1.2186 2.5185 1.0605 Frc consts -- 2.0285 4.4521 6.8008 IR Inten -- 0.0000 0.0000 18.9382 Raman Activ -- 18.7949 3.3339 0.0000 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 -0.04 -0.01 0.12 0.01 -0.01 -0.03 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 3 6 0.04 0.00 0.06 0.04 0.01 0.12 0.01 -0.01 0.03 4 6 -0.04 0.00 -0.06 -0.04 -0.01 -0.12 0.01 -0.01 0.03 5 6 0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 6 6 -0.04 0.00 0.06 0.04 0.01 -0.12 0.01 -0.01 -0.03 7 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 0.19 0.06 0.32 8 1 -0.03 -0.01 0.00 0.00 0.00 0.34 -0.28 -0.04 0.00 9 1 0.03 0.01 0.00 0.00 0.00 -0.34 -0.28 -0.04 0.00 10 1 -0.06 -0.06 -0.32 0.07 0.02 0.32 -0.26 0.02 0.01 11 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 0.19 0.06 0.32 12 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 -0.26 0.02 0.01 13 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 0.19 0.06 -0.32 14 1 0.06 0.06 -0.32 0.07 0.02 -0.32 -0.26 0.02 -0.01 15 1 -0.06 -0.06 0.32 -0.07 -0.02 0.32 -0.26 0.02 -0.01 16 1 0.33 -0.03 0.15 0.22 -0.03 0.02 0.19 0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3299.6193 3303.8409 3305.9954 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7924 6.8403 6.8072 IR Inten -- 0.0000 0.0000 42.2547 Raman Activ -- 48.6789 147.3491 0.0000 Depolar (P) -- 0.7500 0.2752 0.1496 Depolar (U) -- 0.8571 0.4317 0.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 4 6 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.03 7 1 -0.19 -0.06 -0.32 0.17 0.06 0.29 0.18 0.06 0.31 8 1 0.00 0.00 0.00 -0.39 -0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.39 0.05 0.00 0.00 0.00 0.00 10 1 -0.32 0.03 0.01 0.23 -0.02 -0.01 -0.34 0.03 0.02 11 1 0.19 0.06 0.32 -0.17 -0.06 -0.29 0.18 0.06 0.31 12 1 0.32 -0.03 -0.01 -0.23 0.02 0.01 -0.34 0.03 0.02 13 1 0.19 0.06 -0.32 0.17 0.06 -0.29 -0.18 -0.06 0.31 14 1 -0.32 0.03 -0.01 -0.23 0.02 -0.01 0.34 -0.03 0.02 15 1 0.32 -0.03 0.01 0.23 -0.02 0.01 0.34 -0.03 0.02 16 1 -0.19 -0.06 0.32 -0.17 -0.06 0.29 -0.18 -0.06 0.31 37 38 39 BU AG AU Frequencies -- 3316.6178 3319.2438 3372.2957 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0489 7.0326 7.4683 IR Inten -- 26.6562 0.0000 6.2399 Raman Activ -- 0.0000 321.9557 0.0000 Depolar (P) -- 0.7500 0.1395 0.7481 Depolar (U) -- 0.8571 0.2448 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.05 0.01 0.08 0.07 0.02 0.12 0.16 0.06 0.29 8 1 0.62 0.08 0.00 0.55 0.07 0.00 0.00 0.00 0.00 9 1 0.62 0.08 0.00 -0.55 -0.07 0.00 0.00 0.00 0.00 10 1 -0.22 0.02 0.01 0.27 -0.02 -0.02 0.36 -0.04 -0.03 11 1 0.05 0.01 0.08 -0.07 -0.02 -0.12 0.16 0.06 0.29 12 1 -0.22 0.02 0.01 -0.27 0.02 0.02 0.36 -0.04 -0.03 13 1 0.05 0.01 -0.08 0.07 0.02 -0.12 -0.16 -0.06 0.29 14 1 -0.22 0.02 -0.01 -0.27 0.02 -0.02 -0.36 0.04 -0.03 15 1 -0.22 0.02 -0.01 0.27 -0.02 0.02 -0.36 0.04 -0.03 16 1 0.05 0.01 -0.08 -0.07 -0.02 0.12 -0.16 -0.06 0.29 40 41 42 AG BG BU Frequencies -- 3377.9103 3378.3047 3382.8132 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4928 7.4879 7.4985 IR Inten -- 0.0000 0.0000 43.3325 Raman Activ -- 124.7401 93.4334 0.0000 Depolar (P) -- 0.6444 0.7500 0.7500 Depolar (U) -- 0.7838 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 -0.06 -0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -0.27 8 1 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 9 1 0.17 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 10 1 0.35 -0.03 -0.03 0.38 -0.04 -0.03 -0.37 0.04 0.03 11 1 0.16 0.06 0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 12 1 -0.35 0.03 0.03 -0.38 0.04 0.03 -0.37 0.04 0.03 13 1 -0.16 -0.06 0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 14 1 -0.35 0.03 -0.03 0.38 -0.04 0.03 -0.37 0.04 -0.03 15 1 0.35 -0.03 0.03 -0.38 0.04 -0.03 -0.37 0.04 -0.03 16 1 0.16 0.06 -0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 ------------------- - 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 -- 393.19015 447.43518 730.29376 X 0.24066 0.00000 0.97061 Y 0.97061 0.00000 -0.24066 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22028 0.19358 0.11860 Rotational constants (GHZ): 4.59000 4.03353 2.47125 1 imaginary frequencies ignored. Zero-point vibrational energy 400702.3 (Joules/Mol) 95.77015 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 569.65 603.14 606.99 714.85 (Kelvin) 759.56 826.82 1260.67 1261.22 1302.82 1308.67 1466.17 1564.40 1578.63 1593.29 1633.54 1636.08 1676.19 1757.94 1794.73 1823.14 1968.32 2001.88 2031.69 2034.83 2266.69 2310.88 2414.06 2416.51 2418.37 2492.19 4746.63 4747.41 4753.48 4756.58 4771.87 4775.65 4851.98 4860.05 4860.62 4867.11 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124767 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.494555 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 71.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.356 14.888 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.408433D-57 -57.388880 -132.142779 Total V=0 0.647210D+13 12.811045 29.498521 Vib (Bot) 0.217817D-69 -69.661908 -160.402472 Vib (Bot) 1 0.948264D+00 -0.023071 -0.053122 Vib (Bot) 2 0.451515D+00 -0.345327 -0.795146 Vib (Bot) 3 0.419118D+00 -0.377663 -0.869602 Vib (Bot) 4 0.415607D+00 -0.381317 -0.878015 Vib (Bot) 5 0.331718D+00 -0.479231 -1.103471 Vib (Bot) 6 0.303525D+00 -0.517805 -1.192290 Vib (Bot) 7 0.266581D+00 -0.574171 -1.322078 Vib (V=0) 0.345157D+01 0.538016 1.238828 Vib (V=0) 1 0.157201D+01 0.196455 0.452355 Vib (V=0) 2 0.117370D+01 0.069556 0.160158 Vib (V=0) 3 0.115243D+01 0.061613 0.141870 Vib (V=0) 4 0.115018D+01 0.060764 0.139915 Vib (V=0) 5 0.110003D+01 0.041405 0.095338 Vib (V=0) 6 0.108492D+01 0.035396 0.081503 Vib (V=0) 7 0.106663D+01 0.028012 0.064501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641552D+05 4.807232 11.069060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026856 -0.000012703 0.000065318 2 6 0.000020643 -0.000035551 -0.000014229 3 6 -0.000050802 -0.000011941 -0.000049250 4 6 0.000050802 0.000011941 0.000049250 5 6 -0.000020643 0.000035551 0.000014229 6 6 -0.000026856 0.000012703 -0.000065318 7 1 0.000013777 -0.000002685 -0.000016280 8 1 -0.000024141 0.000013099 0.000016451 9 1 0.000024141 -0.000013099 -0.000016451 10 1 0.000063235 0.000003447 0.000033257 11 1 -0.000013777 0.000002685 0.000016280 12 1 -0.000063235 -0.000003447 -0.000033257 13 1 0.000020208 -0.000002748 -0.000006792 14 1 0.000007447 -0.000004141 0.000071021 15 1 -0.000007447 0.000004141 -0.000071021 16 1 -0.000020208 0.000002748 0.000006792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071021 RMS 0.000031867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047326 RMS 0.000019732 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.27698 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02691 0.02836 0.02949 Eigenvalues --- 0.03104 0.03641 0.03927 0.04885 0.05161 Eigenvalues --- 0.05726 0.07221 0.07928 0.08181 0.08288 Eigenvalues --- 0.08509 0.08838 0.09571 0.14246 0.14945 Eigenvalues --- 0.15541 0.16601 0.29202 0.38958 0.39045 Eigenvalues --- 0.39054 0.39119 0.39254 0.39434 0.39644 Eigenvalues --- 0.39758 0.39759 0.39916 0.46509 0.47703 Eigenvalues --- 0.53296 0.59836 Eigenvectors required to have negative eigenvalues: A10 A25 A16 A1 R5 1 0.25440 0.25440 -0.25440 -0.25440 0.24266 R13 R10 R1 A11 A29 1 0.24266 -0.24266 -0.24266 -0.15527 -0.15527 Angle between quadratic step and forces= 35.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055881 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00002 0.00000 0.00007 0.00007 2.62534 R2 5.94687 -0.00004 0.00000 -0.00053 -0.00053 5.94634 R3 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R4 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R5 2.62527 0.00002 0.00000 0.00007 0.00007 2.62534 R6 2.03312 -0.00002 0.00000 -0.00006 -0.00006 2.03306 R7 5.94687 -0.00004 0.00000 -0.00053 -0.00053 5.94634 R8 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 2.62527 0.00002 0.00000 0.00007 0.00007 2.62534 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R13 2.62527 0.00002 0.00000 0.00007 0.00007 2.62534 R14 2.03312 -0.00002 0.00000 -0.00006 -0.00006 2.03306 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 A1 1.00770 0.00000 0.00000 0.00008 0.00008 1.00778 A2 2.07689 0.00001 0.00000 0.00019 0.00019 2.07708 A3 2.07531 -0.00003 0.00000 -0.00057 -0.00057 2.07474 A4 2.45375 0.00002 0.00000 0.00058 0.00058 2.45433 A5 1.69522 -0.00005 0.00000 -0.00085 -0.00085 1.69437 A6 1.98617 0.00003 0.00000 0.00034 0.00034 1.98651 A7 2.10357 -0.00002 0.00000 -0.00042 -0.00042 2.10314 A8 2.06264 0.00001 0.00000 0.00018 0.00018 2.06283 A9 2.06264 0.00001 0.00000 0.00018 0.00018 2.06283 A10 1.00770 0.00000 0.00000 0.00008 0.00008 1.00778 A11 2.07689 0.00001 0.00000 0.00019 0.00019 2.07708 A12 2.07531 -0.00003 0.00000 -0.00057 -0.00057 2.07474 A13 2.45375 0.00002 0.00000 0.00058 0.00058 2.45433 A14 1.69522 -0.00005 0.00000 -0.00085 -0.00085 1.69437 A15 1.98617 0.00003 0.00000 0.00034 0.00034 1.98651 A16 1.00770 0.00000 0.00000 0.00008 0.00008 1.00778 A17 1.69522 -0.00005 0.00000 -0.00085 -0.00085 1.69437 A18 2.45375 0.00002 0.00000 0.00058 0.00058 2.45433 A19 2.07531 -0.00003 0.00000 -0.00057 -0.00057 2.07474 A20 2.07689 0.00001 0.00000 0.00019 0.00019 2.07708 A21 1.98617 0.00003 0.00000 0.00034 0.00034 1.98651 A22 2.10357 -0.00002 0.00000 -0.00042 -0.00042 2.10314 A23 2.06264 0.00001 0.00000 0.00018 0.00018 2.06283 A24 2.06264 0.00001 0.00000 0.00018 0.00018 2.06283 A25 1.00770 0.00000 0.00000 0.00008 0.00008 1.00778 A26 1.69522 -0.00005 0.00000 -0.00085 -0.00085 1.69437 A27 2.45375 0.00002 0.00000 0.00058 0.00058 2.45433 A28 2.07531 -0.00003 0.00000 -0.00057 -0.00057 2.07474 A29 2.07689 0.00001 0.00000 0.00019 0.00019 2.07708 A30 1.98617 0.00003 0.00000 0.00034 0.00034 1.98651 D1 0.76310 -0.00001 0.00000 0.00006 0.00006 0.76316 D2 -2.02416 -0.00001 0.00000 0.00020 0.00020 -2.02396 D3 3.10198 0.00001 0.00000 0.00071 0.00071 3.10268 D4 0.31472 0.00001 0.00000 0.00084 0.00084 0.31556 D5 -0.62578 0.00002 0.00000 0.00075 0.00075 -0.62503 D6 2.87015 0.00003 0.00000 0.00088 0.00088 2.87104 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05050 0.00001 0.00000 0.00014 0.00014 1.05064 D9 -1.43565 0.00000 0.00000 0.00013 0.00013 -1.43552 D10 1.43565 0.00000 0.00000 -0.00013 -0.00013 1.43552 D11 -0.65545 0.00001 0.00000 0.00001 0.00001 -0.65543 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05050 -0.00001 0.00000 -0.00014 -0.00014 -1.05064 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65545 -0.00001 0.00000 -0.00001 -0.00001 0.65543 D16 -0.76310 0.00001 0.00000 -0.00006 -0.00006 -0.76316 D17 -3.10198 -0.00001 0.00000 -0.00071 -0.00071 -3.10268 D18 0.62578 -0.00002 0.00000 -0.00075 -0.00075 0.62503 D19 2.02416 0.00001 0.00000 -0.00020 -0.00020 2.02396 D20 -0.31472 -0.00001 0.00000 -0.00084 -0.00084 -0.31556 D21 -2.87015 -0.00003 0.00000 -0.00088 -0.00088 -2.87104 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05050 -0.00001 0.00000 -0.00014 -0.00014 -1.05064 D24 1.43565 0.00000 0.00000 -0.00013 -0.00013 1.43552 D25 -1.43565 0.00000 0.00000 0.00013 0.00013 -1.43552 D26 0.65545 -0.00001 0.00000 -0.00001 -0.00001 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.05050 0.00001 0.00000 0.00014 0.00014 1.05064 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65545 0.00001 0.00000 0.00001 0.00001 -0.65543 D31 0.76310 -0.00001 0.00000 0.00006 0.00006 0.76316 D32 -2.02416 -0.00001 0.00000 0.00020 0.00020 -2.02396 D33 -0.62578 0.00002 0.00000 0.00075 0.00075 -0.62503 D34 2.87015 0.00003 0.00000 0.00088 0.00088 2.87104 D35 3.10198 0.00001 0.00000 0.00071 0.00071 3.10268 D36 0.31472 0.00001 0.00000 0.00084 0.00084 0.31556 D37 -0.76310 0.00001 0.00000 -0.00006 -0.00006 -0.76316 D38 0.62578 -0.00002 0.00000 -0.00075 -0.00075 0.62503 D39 -3.10198 -0.00001 0.00000 -0.00071 -0.00071 -3.10268 D40 2.02416 0.00001 0.00000 -0.00020 -0.00020 2.02396 D41 -2.87015 -0.00003 0.00000 -0.00088 -0.00088 -2.87104 D42 -0.31472 -0.00001 0.00000 -0.00084 -0.00084 -0.31556 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:57:34 2015.