Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6776. 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 23-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+fr eq_321G.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 -1.11879 1.55585 0.64263 C -1.11181 0.30938 0.16882 C -0.57196 -0.89301 0.89367 C 0.54861 -1.31723 -0.08671 C 0.38688 -0.25798 -1.14238 C 1.31599 0.63411 -1.48756 H -1.51818 2.38643 0.06656 H -1.51353 0.12043 -0.82873 H -0.58334 -0.23172 -1.64255 H 2.29713 0.64856 -1.01638 H 1.13645 1.38146 -2.25597 H -0.72802 1.7938 1.63032 H -1.31998 -1.68955 1.0176 H -0.19502 -0.65645 1.89741 H 1.54457 -1.31502 0.37545 H 0.38201 -2.33388 -0.47147 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.15125 -0.61893 -0.96947 C -0.01048 0.44032 -2.02514 C 0.91863 1.33242 -2.37031 C -1.51615 2.25416 -0.24012 C -1.50917 1.00769 -0.71393 C -0.96932 -0.19471 0.01092 H -0.01536 -1.63557 -1.35422 H -0.9807 0.46659 -2.5253 H -1.91089 0.81873 -1.71148 H -0.59238 0.04185 1.01466 H -1.71734 -0.99125 0.13485 H 1.14721 -0.61671 -0.50731 H 0.73909 2.07976 -3.13873 H 1.89977 1.34687 -1.89913 H -1.12538 2.4921 0.74757 H -1.91554 3.08473 -0.81619 Iteration 1 RMS(Cart)= 0.09409900 RMS(Int)= 0.90977620 Iteration 2 RMS(Cart)= 0.05294207 RMS(Int)= 0.90412966 Iteration 3 RMS(Cart)= 0.04844353 RMS(Int)= 0.90233528 Iteration 4 RMS(Cart)= 0.04408240 RMS(Int)= 0.90317378 Iteration 5 RMS(Cart)= 0.03917116 RMS(Int)= 0.90597762 Iteration 6 RMS(Cart)= 0.03515115 RMS(Int)= 0.91014045 Iteration 7 RMS(Cart)= 0.03334070 RMS(Int)= 0.91348003 Iteration 8 RMS(Cart)= 0.01774236 RMS(Int)= 0.91573845 Iteration 9 RMS(Cart)= 0.00219495 RMS(Int)= 0.91663984 Iteration 10 RMS(Cart)= 0.00094079 RMS(Int)= 0.91698655 Iteration 11 RMS(Cart)= 0.00046695 RMS(Int)= 0.91712533 Iteration 12 RMS(Cart)= 0.00026155 RMS(Int)= 0.91718464 Iteration 13 RMS(Cart)= 0.00015774 RMS(Int)= 0.91721213 Iteration 14 RMS(Cart)= 0.00009834 RMS(Int)= 0.91722599 Iteration 15 RMS(Cart)= 0.00006212 RMS(Int)= 0.91723353 Iteration 16 RMS(Cart)= 0.00003943 RMS(Int)= 0.91723787 Iteration 17 RMS(Cart)= 0.00002508 RMS(Int)= 0.91724047 Iteration 18 RMS(Cart)= 0.00001596 RMS(Int)= 0.91724207 Iteration 19 RMS(Cart)= 0.00001016 RMS(Int)= 0.91724307 Iteration 20 RMS(Cart)= 0.00000647 RMS(Int)= 0.91724370 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724410 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724435 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724451 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724461 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724468 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724472 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724474 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724476 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724477 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724478 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724478 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724478 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724479 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724479 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6750 0.1613 0.1551 0.9615 2 6.3568 4.6776 -1.7156 -1.6792 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6048 1.7156 1.6792 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6750 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0645 1.3996 0.3404 0.3351 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0702 19 2.1233 2.0949 -0.0751 -0.0285 0.3792 20 1.7110 1.7312 0.1168 0.0202 0.1730 21 1.9548 1.8683 0.0080 -0.0865 22 2.0329 2.0221 -0.0857 -0.0108 0.1263 23 2.1869 2.1881 0.0000 0.0012 24 2.0765 2.0482 -0.0284 -0.0283 0.9965 25 2.0197 2.0469 0.0284 0.0272 0.9573 26 1.7453 1.4141 -0.3404 -0.3312 0.9731 27 1.9705 2.0940 0.0782 0.1235 1.5789 28 1.9731 2.0677 0.0751 0.0946 1.2597 29 1.9447 1.8976 -0.1168 -0.0471 0.4027 30 1.9708 2.0451 -0.0080 0.0742 31 1.8614 1.8987 0.0857 0.0373 0.4349 32 1.7453 1.4141 -0.3404 -0.3312 0.9731 33 1.9708 2.0451 -0.0080 0.0742 34 1.9447 1.8976 -0.1168 -0.0471 0.4027 35 1.9731 2.0677 0.0751 0.0946 1.2597 36 1.9705 2.0940 0.0782 0.1235 1.5789 37 1.8614 1.8987 0.0857 0.0373 0.4349 38 2.1869 2.1881 0.0000 0.0012 39 2.0197 2.0469 0.0284 0.0272 0.9573 40 2.0765 2.0482 -0.0284 -0.0283 0.9965 41 1.0645 1.3996 0.3404 0.3351 0.9843 42 1.9548 1.8683 0.0080 -0.0865 43 1.7110 1.7312 0.1168 0.0202 0.1730 44 2.1233 2.0949 -0.0751 -0.0285 0.3792 45 2.1270 2.1215 -0.0782 -0.0055 0.0702 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 1.7207 1.8933 0.1745 0.1727 0.9892 48 -1.4070 -1.2442 0.1743 0.1628 0.9341 49 3.1343 -2.7349 -2.6398 -5.8692 2.2234 50 0.0066 0.4108 0.5016 0.4042 0.8057 51 -0.0122 0.0764 -0.0090 0.0886 52 -3.1399 -3.0611 3.1324 0.0788 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 -2.0078 -2.0693 -0.0469 -0.0615 1.3125 55 2.1310 2.1059 -0.0220 -0.0251 1.1435 56 -2.1310 -2.1059 0.0220 0.0251 1.1435 57 2.1444 2.1079 -0.0249 -0.0364 1.4614 58 0.0000 0.0000 0.0000 0.0000 59 2.0078 2.0693 0.0469 0.0615 1.3125 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1079 0.0249 0.0364 1.4614 62 -2.0697 -1.9004 0.1745 0.1693 0.9701 63 2.1453 2.5240 -2.6398 0.3786 -0.1434 64 0.0302 0.1263 -0.0090 0.0961 65 1.0583 1.2371 0.1743 0.1787 1.0253 66 -1.0098 -0.6217 0.5016 0.3880 0.7736 67 -3.1249 -3.0194 3.1324 0.1055 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 2.1016 2.0504 -0.0469 -0.0512 1.0918 70 -2.0871 -2.0721 -0.0220 0.0150 -0.6830 71 2.0871 2.0721 0.0220 -0.0150 -0.6829 72 -2.0945 -2.1607 -0.0249 -0.0662 2.6550 73 0.0000 0.0000 0.0000 0.0000 74 -2.1016 -2.0504 0.0469 0.0512 1.0918 75 0.0000 0.0000 0.0000 0.0000 76 2.0945 2.1607 0.0249 0.0662 2.6551 77 2.0697 1.9004 -0.1745 -0.1693 0.9701 78 -1.0583 -1.2371 -0.1743 -0.1787 1.0253 79 -0.0302 -0.1263 0.0090 -0.0961 80 3.1249 3.0194 -3.1324 -0.1055 0.0337 81 -2.1453 -2.5240 2.6398 -0.3786 -0.1434 82 1.0098 0.6217 -0.5016 -0.3880 0.7736 83 -1.7206 -1.8933 -0.1745 -0.1727 0.9892 84 0.0122 -0.0764 0.0090 -0.0886 85 -3.1343 2.7349 2.6398 5.8692 2.2234 86 1.4070 1.2442 -0.1743 -0.1628 0.9341 87 3.1399 3.0611 -3.1324 -0.0788 0.0252 88 -0.0066 -0.4108 -0.5016 -0.4042 0.8057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4753 3.3639 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4367 1.5482 3.3639 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1903 60.9926 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5507 121.8653 112.9032 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0263 121.6586 113.0491 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1906 98.0326 111.421 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.046 112.0032 112.9208 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8552 116.4755 106.6517 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.367 125.2992 125.2991 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3539 118.9769 115.7196 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2787 115.7196 118.9769 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0213 100.0 60.9927 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9783 112.9033 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4718 113.0491 121.6586 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.725 111.421 98.0326 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1744 112.9208 112.0031 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7878 106.6517 116.4755 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0213 100.0 60.9926 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1745 112.9208 112.0032 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.725 111.421 98.0326 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4718 113.0491 121.6586 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9783 112.9032 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7877 106.6517 116.4755 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.367 125.2991 125.2992 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2787 115.7196 118.9769 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3539 118.9769 115.7196 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1904 60.9927 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.046 112.0031 112.9208 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1905 98.0326 111.421 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0263 121.6586 113.0491 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5507 121.8653 112.9033 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8552 116.4755 106.6517 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4786 98.5861 118.5863 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.2859 -80.6157 -60.6386 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.7007 179.5803 -122.9184 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5349 0.3785 57.8567 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3753 -0.7017 -1.7318 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3892 -179.9035 179.0433 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5642 -115.0385 -120.411 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6603 122.0988 119.5828 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6603 -122.0988 -119.5828 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7755 122.8627 120.0063 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5642 115.0385 120.411 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 -0.0001 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7755 -122.8627 -120.0063 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8852 -118.5865 -98.586 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.612 122.9182 -179.5803 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2375 1.7316 0.7017 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8794 60.6384 80.6158 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6234 -57.8569 -0.3785 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.9978 -179.0435 179.9034 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4781 120.411 115.0385 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7236 -119.5828 -122.0988 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7236 119.5828 122.0988 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.7983 -120.0063 -122.8627 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4781 -120.411 -115.0385 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 -0.0001 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.7983 120.0063 122.8627 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.8852 118.5863 98.5861 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.8795 -60.6386 -80.6157 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2376 -1.7318 -0.7017 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.9977 179.0433 -179.9035 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6121 -122.9184 179.5803 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6233 57.8567 0.3785 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4786 -98.586 -118.5865 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3754 0.7017 1.7316 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.7006 -179.5803 122.9182 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2858 80.6158 60.6384 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3891 179.9034 -179.0435 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.535 -0.3785 -57.8569 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738925 1.559648 0.373585 2 6 0 -1.082802 0.199025 0.188431 3 6 0 -0.928813 -0.828238 1.159356 4 6 0 0.834916 -1.495936 -0.383727 5 6 0 0.359693 -0.347063 -1.073605 6 6 0 1.052703 0.881389 -1.193906 7 1 0 -1.200455 2.352395 -0.221223 8 1 0 -1.497019 -0.086369 -0.780668 9 1 0 -0.622103 -0.417588 -1.546129 10 1 0 2.004078 1.025876 -0.675080 11 1 0 0.843951 1.578441 -2.009868 12 1 0 -0.251471 1.879762 1.298294 13 1 0 -1.663966 -1.634979 1.222392 14 1 0 -0.626557 -0.547421 2.171757 15 1 0 1.859945 -1.488740 -0.003679 16 1 0 0.607834 -2.495018 -0.765201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415566 0.000000 3 C 2.521011 1.421858 0.000000 4 C 3.519530 2.622576 2.436733 0.000000 5 C 2.633794 1.992923 2.622574 1.421858 0.000000 6 C 2.475277 2.633792 3.519528 2.521011 1.415567 7 H 1.093277 2.195145 3.477961 4.356467 3.232289 8 H 2.148576 1.091869 2.153351 2.753609 1.897670 9 H 2.758335 1.897670 2.753608 2.153351 1.091869 10 H 2.984740 3.310312 3.924888 2.794881 2.178941 11 H 2.861241 3.232288 4.356464 3.477961 2.195145 12 H 1.093239 2.178941 2.794881 3.924891 3.310314 13 H 3.432465 2.184124 1.093277 2.973779 3.320471 14 H 2.772326 2.167700 1.093239 3.092908 3.397824 15 H 4.023571 3.397826 3.092909 1.093239 2.167700 16 H 4.421641 3.320472 2.973779 1.093277 2.184124 6 7 8 9 10 6 C 0.000000 7 H 2.861241 0.000000 8 H 2.758333 2.519623 0.000000 9 H 2.148576 3.124528 1.208765 0.000000 10 H 1.093239 3.497810 3.675039 3.120760 0.000000 11 H 1.093277 2.824510 3.124526 2.519623 1.852805 12 H 2.984742 1.852805 3.120760 3.675041 3.116220 13 H 4.421639 4.265914 2.537383 3.198785 4.912748 14 H 4.023568 3.803241 3.112408 3.720155 4.183298 15 H 2.772326 4.916065 3.720156 3.112408 2.606692 16 H 3.432466 5.202234 3.198787 2.537383 3.788709 11 12 13 14 15 11 H 0.000000 12 H 3.497811 0.000000 13 H 5.202232 3.788708 0.000000 14 H 4.916062 2.606692 1.777722 0.000000 15 H 3.803241 4.183302 3.733977 3.435301 0.000000 16 H 4.265914 4.912750 3.138673 3.733976 1.777722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237649 1.255980 0.189751 2 6 0 -0.996461 -0.001192 -0.414547 3 6 0 -1.218356 -1.264943 0.198133 4 6 0 1.218377 -1.264924 0.198132 5 6 0 0.996461 -0.001177 -0.414546 6 6 0 1.237628 1.255999 0.189751 7 1 0 -1.412273 2.154202 -0.408544 8 1 0 -0.604383 -0.001045 -1.433591 9 1 0 0.604383 -0.001036 -1.433591 10 1 0 1.558098 1.308729 1.233633 11 1 0 1.412237 2.154225 -0.408544 12 1 0 -1.558122 1.308704 1.233633 13 1 0 -1.569319 -2.108814 -0.401834 14 1 0 -1.717639 -1.292332 1.170314 15 1 0 1.717662 -1.292305 1.170314 16 1 0 1.569354 -2.108789 -0.401835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2843355 3.7901220 2.3163703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5261518569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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. Keep R1 ints in memory in canonical form, NReq=4724232. 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) = -231.411466015 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17940 -11.17858 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10926 -1.01575 -0.92388 -0.87926 Alpha occ. eigenvalues -- -0.82561 -0.71034 -0.66473 -0.60733 -0.60327 Alpha occ. eigenvalues -- -0.56704 -0.54274 -0.53080 -0.51105 -0.48720 Alpha occ. eigenvalues -- -0.44005 -0.26581 -0.25406 Alpha virt. eigenvalues -- 0.09314 0.11016 0.23610 0.29125 0.30396 Alpha virt. eigenvalues -- 0.31684 0.34754 0.34792 0.35535 0.35719 Alpha virt. eigenvalues -- 0.36967 0.39225 0.48987 0.50359 0.54016 Alpha virt. eigenvalues -- 0.58126 0.62256 0.83009 0.86550 0.94700 Alpha virt. eigenvalues -- 0.97201 0.97881 1.02557 1.02871 1.03979 Alpha virt. eigenvalues -- 1.05835 1.05927 1.10872 1.15472 1.21391 Alpha virt. eigenvalues -- 1.21426 1.25349 1.27521 1.30769 1.30991 Alpha virt. eigenvalues -- 1.34694 1.34785 1.35602 1.36002 1.37081 Alpha virt. eigenvalues -- 1.43270 1.45611 1.59822 1.62257 1.67281 Alpha virt. eigenvalues -- 1.77104 1.82386 2.06216 2.11025 2.31759 Alpha virt. eigenvalues -- 2.95080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271481 0.495545 -0.070656 -0.003617 -0.056320 -0.005853 2 C 0.495545 5.861414 0.432491 -0.054439 -0.506504 -0.056320 3 C -0.070656 0.432491 5.249186 0.074917 -0.054439 -0.003617 4 C -0.003617 -0.054439 0.074917 5.249185 0.432491 -0.070656 5 C -0.056320 -0.506504 -0.054439 0.432491 5.861414 0.495545 6 C -0.005853 -0.056320 -0.003617 -0.070656 0.495545 5.271481 7 H 0.389423 -0.047073 0.001756 -0.000027 0.000844 -0.000664 8 H -0.045472 0.423681 -0.045108 0.002997 -0.054265 0.001731 9 H 0.001731 -0.054265 0.002997 -0.045108 0.423681 -0.045472 10 H -0.000914 0.000987 0.000133 0.000592 -0.051629 0.393133 11 H -0.000664 0.000844 -0.000027 0.001756 -0.047073 0.389423 12 H 0.393133 -0.051629 0.000592 0.000133 0.000987 -0.000914 13 H 0.002010 -0.047782 0.387873 -0.001746 0.000581 -0.000011 14 H -0.000226 -0.052823 0.391245 -0.000161 0.001133 0.000104 15 H 0.000104 0.001133 -0.000161 0.391245 -0.052823 -0.000226 16 H -0.000011 0.000581 -0.001746 0.387873 -0.047782 0.002010 7 8 9 10 11 12 1 C 0.389423 -0.045472 0.001731 -0.000914 -0.000664 0.393133 2 C -0.047073 0.423681 -0.054265 0.000987 0.000844 -0.051629 3 C 0.001756 -0.045108 0.002997 0.000133 -0.000027 0.000592 4 C -0.000027 0.002997 -0.045108 0.000592 0.001756 0.000133 5 C 0.000844 -0.054265 0.423681 -0.051629 -0.047073 0.000987 6 C -0.000664 0.001731 -0.045472 0.393133 0.389423 -0.000914 7 H 0.463185 -0.000759 0.000117 0.000005 -0.000069 -0.022384 8 H -0.000759 0.505241 -0.030507 -0.000097 0.000117 0.001979 9 H 0.000117 -0.030507 0.505241 0.001979 -0.000759 -0.000097 10 H 0.000005 -0.000097 0.001979 0.466332 -0.022384 -0.000165 11 H -0.000069 0.000117 -0.000759 -0.022384 0.463185 0.000005 12 H -0.022384 0.001979 -0.000097 -0.000165 0.000005 0.466332 13 H -0.000049 -0.002142 0.000156 0.000001 0.000000 -0.000010 14 H 0.000027 0.002255 -0.000116 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000116 0.002255 0.001587 0.000027 -0.000015 16 H 0.000000 0.000156 -0.002142 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002010 -0.000226 0.000104 -0.000011 2 C -0.047782 -0.052823 0.001133 0.000581 3 C 0.387873 0.391245 -0.000161 -0.001746 4 C -0.001746 -0.000161 0.391245 0.387873 5 C 0.000581 0.001133 -0.052823 -0.047782 6 C -0.000011 0.000104 -0.000226 0.002010 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002142 0.002255 -0.000116 0.000156 9 H 0.000156 -0.000116 0.002255 -0.002142 10 H 0.000001 -0.000015 0.001587 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001587 -0.000015 0.000001 13 H 0.482625 -0.032474 0.000011 -0.000108 14 H -0.032474 0.486128 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486127 -0.032474 16 H -0.000108 0.000011 -0.032474 0.482625 Mulliken charges: 1 1 C -0.369692 2 C -0.345839 3 C -0.365437 4 C -0.365437 5 C -0.345839 6 C -0.369692 7 H 0.215667 8 H 0.240309 9 H 0.240309 10 H 0.210464 11 H 0.215667 12 H 0.210464 13 H 0.211067 14 H 0.203462 15 H 0.203462 16 H 0.211067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056438 2 C -0.105530 3 C 0.049092 4 C 0.049092 5 C -0.105530 6 C 0.056438 Electronic spatial extent (au): = 605.0997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3679 Z= -0.3804 Tot= 0.5292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7638 YY= -37.1213 ZZ= -37.0612 XY= -0.0001 XZ= 0.0000 YZ= 0.3762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7817 YY= 1.8608 ZZ= 1.9209 XY= -0.0001 XZ= 0.0000 YZ= 0.3762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 3.5555 ZZZ= 0.1489 XYY= -0.0001 XXY= -3.0397 XXZ= 6.6223 XZZ= 0.0000 YZZ= 0.9693 YYZ= -3.3278 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9743 YYYY= -336.5463 ZZZZ= -91.4391 XXXY= -0.0008 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.1048 ZZZX= 0.0000 ZZZY= 1.5576 XXYY= -106.2342 XXZZ= -77.3143 YYZZ= -72.6276 XXYZ= 0.0033 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.265261518569D+02 E-N=-9.906973562409D+02 KE= 2.308282659969D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025252866 -0.047393334 0.011687772 2 6 -0.103415920 0.073226230 0.109091044 3 6 -0.008246691 0.025306628 -0.006821971 4 6 0.004178543 0.020602867 -0.017692933 5 6 0.133995309 -0.016650917 -0.098619475 6 6 -0.006877834 -0.054349529 -0.004388493 7 1 0.014018615 -0.014370654 -0.001623781 8 1 -0.043801547 0.023957870 0.059948295 9 1 0.066552613 -0.017819137 -0.036600304 10 1 -0.013394457 -0.003297225 -0.004679820 11 1 -0.007859028 -0.006088415 0.017516911 12 1 -0.004957642 -0.006491121 -0.012061145 13 1 0.016573323 0.000794375 -0.017729025 14 1 0.009714905 0.000002116 -0.015309183 15 1 -0.014497743 0.009168334 0.005874481 16 1 -0.016729580 0.013401912 0.011407627 ------------------------------------------------------------------- Cartesian Forces: Max 0.133995309 RMS 0.040494749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112805251 RMS 0.036717549 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 --- 0.00732 0.01764 0.01841 0.01841 0.03172 Eigenvalues --- 0.03226 0.03673 0.03857 0.04861 0.04876 Eigenvalues --- 0.05070 0.05097 0.05181 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08234 0.08391 0.08835 Eigenvalues --- 0.08841 0.10063 0.10231 0.12576 0.15996 Eigenvalues --- 0.16000 0.17477 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38110 0.40747 Eigenvalues --- 0.41721 0.428851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D26 D30 D11 1 0.23034 0.22308 0.22215 0.22215 0.22134 D15 D12 D27 D23 D28 1 0.22134 0.21959 0.21397 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05478 -0.05478 0.01908 0.05097 2 R2 -0.58250 0.58250 0.00000 0.01764 3 R3 0.00413 -0.00413 -0.03425 0.01841 4 R4 0.00304 -0.00304 0.00419 0.01841 5 R5 -0.05477 0.05477 0.06979 0.03172 6 R6 0.00000 0.00000 0.00000 0.03226 7 R7 0.58250 -0.58250 0.00000 0.03673 8 R8 -0.00413 0.00413 0.07074 0.03857 9 R9 -0.00304 0.00304 -0.00212 0.04861 10 R10 -0.05477 0.05477 0.00000 0.04876 11 R11 -0.00304 0.00304 0.00000 0.05070 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05478 -0.05478 -0.00613 0.05181 14 R14 0.00000 0.00000 -0.00149 0.05972 15 R15 0.00304 -0.00304 0.00000 0.07411 16 R16 0.00413 -0.00413 0.01037 0.07466 17 A1 0.11365 -0.11365 -0.01310 0.07727 18 A2 -0.01402 0.01402 0.00000 0.08234 19 A3 -0.01326 0.01326 0.00080 0.08391 20 A4 0.03511 -0.03511 0.00000 0.08835 21 A5 -0.00569 0.00569 0.00069 0.08841 22 A6 -0.01877 0.01877 0.00000 0.10063 23 A7 0.00038 -0.00038 -0.08350 0.10231 24 A8 -0.00979 0.00979 0.00000 0.12576 25 A9 0.00942 -0.00942 0.00088 0.15996 26 A10 -0.11334 0.11334 0.00000 0.16000 27 A11 0.03652 -0.03652 0.00000 0.17477 28 A12 0.03440 -0.03440 0.06562 0.21943 29 A13 -0.03828 0.03828 -0.00165 0.34434 30 A14 0.00304 -0.00304 -0.00989 0.34437 31 A15 0.03173 -0.03173 -0.00046 0.34437 32 A16 -0.11334 0.11334 -0.01005 0.34437 33 A17 0.00304 -0.00304 0.00099 0.34440 34 A18 -0.03828 0.03828 -0.00872 0.34441 35 A19 0.03440 -0.03440 -0.00423 0.34441 36 A20 0.03652 -0.03652 -0.00851 0.34441 37 A21 0.03173 -0.03173 -0.02143 0.34598 38 A22 0.00038 -0.00038 -0.02143 0.34598 39 A23 0.00942 -0.00942 0.00000 0.38110 40 A24 -0.00979 0.00979 0.00000 0.40747 41 A25 0.11365 -0.11365 -0.01921 0.41721 42 A26 -0.00569 0.00569 -0.07241 0.42885 43 A27 0.03511 -0.03511 0.000001000.00000 44 A28 -0.01326 0.01326 0.000001000.00000 45 A29 -0.01402 0.01402 0.000001000.00000 46 A30 -0.01877 0.01877 0.000001000.00000 47 D1 0.05544 -0.05544 0.000001000.00000 48 D2 0.05513 -0.05513 0.000001000.00000 49 D3 0.16694 -0.16694 0.000001000.00000 50 D4 0.16662 -0.16662 0.000001000.00000 51 D5 -0.00121 0.00121 0.000001000.00000 52 D6 -0.00152 0.00152 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01527 0.01527 0.000001000.00000 55 D9 -0.00824 0.00824 0.000001000.00000 56 D10 0.00824 -0.00824 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01527 -0.01527 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05564 -0.05564 0.000001000.00000 63 D17 0.16248 -0.16248 0.000001000.00000 64 D18 0.00252 -0.00252 0.000001000.00000 65 D19 0.05591 -0.05591 0.000001000.00000 66 D20 0.16276 -0.16276 0.000001000.00000 67 D21 0.00279 -0.00279 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01721 0.01721 0.000001000.00000 70 D24 -0.00435 0.00435 0.000001000.00000 71 D25 0.00435 -0.00435 0.000001000.00000 72 D26 -0.01286 0.01286 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01721 -0.01721 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01286 -0.01286 0.000001000.00000 77 D31 -0.05563 0.05563 0.000001000.00000 78 D32 -0.05591 0.05591 0.000001000.00000 79 D33 -0.00252 0.00252 0.000001000.00000 80 D34 -0.00279 0.00279 0.000001000.00000 81 D35 -0.16248 0.16248 0.000001000.00000 82 D36 -0.16276 0.16276 0.000001000.00000 83 D37 -0.05544 0.05544 0.000001000.00000 84 D38 0.00121 -0.00121 0.000001000.00000 85 D39 -0.16694 0.16694 0.000001000.00000 86 D40 -0.05513 0.05513 0.000001000.00000 87 D41 0.00152 -0.00152 0.000001000.00000 88 D42 -0.16663 0.16663 0.000001000.00000 RFO step: Lambda0=5.732049795D-02 Lambda=-1.26631505D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03523624 RMS(Int)= 0.00317775 Iteration 2 RMS(Cart)= 0.00446127 RMS(Int)= 0.00025470 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67503 -0.08902 0.00000 0.00965 0.00966 2.68469 R2 4.67760 0.11281 0.00000 -0.16181 -0.16188 4.51571 R3 2.06599 -0.01545 0.00000 -0.00044 -0.00044 2.06555 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R5 2.68692 -0.05786 0.00000 -0.02456 -0.02457 2.66235 R6 2.06333 -0.04285 0.00000 -0.00510 -0.00510 2.05823 R7 4.60476 0.08803 0.00000 0.23023 0.23030 4.83506 R8 2.06599 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06352 R10 2.68692 -0.05786 0.00000 -0.02456 -0.02457 2.66235 R11 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06352 R12 2.06599 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R13 2.67503 -0.08902 0.00000 0.00965 0.00966 2.68469 R14 2.06333 -0.04285 0.00000 -0.00510 -0.00510 2.05823 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06599 -0.01545 0.00000 -0.00044 -0.00044 2.06555 A1 1.39959 0.04227 0.00000 0.04987 0.04976 1.44935 A2 2.12146 -0.00341 0.00000 -0.00581 -0.00695 2.11451 A3 2.09485 -0.00629 0.00000 -0.00563 -0.00583 2.08902 A4 1.73120 0.01526 0.00000 0.01577 0.01611 1.74731 A5 1.86831 -0.05298 0.00000 -0.01400 -0.01401 1.85429 A6 2.02205 0.00757 0.00000 -0.00531 -0.00557 2.01649 A7 2.18807 0.06033 0.00000 0.00842 0.00843 2.19649 A8 2.04821 -0.03095 0.00000 -0.00765 -0.00766 2.04055 A9 2.04690 -0.02946 0.00000 -0.00079 -0.00081 2.04609 A10 1.41409 0.04896 0.00000 -0.02639 -0.02646 1.38763 A11 2.09402 -0.00989 0.00000 0.01055 0.01009 2.10411 A12 2.06772 -0.01340 0.00000 0.00889 0.00841 2.07614 A13 1.89761 0.01091 0.00000 -0.01072 -0.01061 1.88700 A14 2.04508 -0.05665 0.00000 -0.01216 -0.01201 2.03307 A15 1.89870 0.01841 0.00000 0.01419 0.01384 1.91255 A16 1.41409 0.04896 0.00000 -0.02639 -0.02646 1.38763 A17 2.04508 -0.05665 0.00000 -0.01216 -0.01201 2.03307 A18 1.89761 0.01091 0.00000 -0.01072 -0.01061 1.88700 A19 2.06772 -0.01340 0.00000 0.00889 0.00841 2.07614 A20 2.09402 -0.00989 0.00000 0.01055 0.01009 2.10411 A21 1.89870 0.01841 0.00000 0.01419 0.01384 1.91255 A22 2.18807 0.06033 0.00000 0.00842 0.00843 2.19649 A23 2.04690 -0.02946 0.00000 -0.00079 -0.00081 2.04609 A24 2.04821 -0.03095 0.00000 -0.00765 -0.00766 2.04055 A25 1.39959 0.04227 0.00000 0.04987 0.04976 1.44935 A26 1.86830 -0.05298 0.00000 -0.01400 -0.01401 1.85429 A27 1.73120 0.01526 0.00000 0.01577 0.01611 1.74731 A28 2.09485 -0.00629 0.00000 -0.00563 -0.00583 2.08902 A29 2.12146 -0.00341 0.00000 -0.00581 -0.00695 2.11451 A30 2.02205 0.00757 0.00000 -0.00531 -0.00557 2.01649 D1 1.89331 -0.07223 0.00000 -0.00246 -0.00251 1.89080 D2 -1.24417 -0.04827 0.00000 0.00457 0.00452 -1.23965 D3 -2.73494 -0.02838 0.00000 0.04685 0.04668 -2.68826 D4 0.41076 -0.00442 0.00000 0.05388 0.05371 0.46447 D5 0.07636 -0.03457 0.00000 -0.01402 -0.01399 0.06237 D6 -3.06112 -0.01061 0.00000 -0.00700 -0.00696 -3.06808 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06934 -0.00579 0.00000 -0.00724 -0.00692 -2.07625 D9 2.10592 -0.00146 0.00000 -0.00331 -0.00271 2.10321 D10 -2.10592 0.00146 0.00000 0.00331 0.00271 -2.10321 D11 2.10793 -0.00433 0.00000 -0.00393 -0.00421 2.10372 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06934 0.00579 0.00000 0.00724 0.00692 2.07625 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10793 0.00433 0.00000 0.00393 0.00421 -2.10372 D16 -1.90041 0.06931 0.00000 0.03980 0.03971 -1.86070 D17 2.52396 0.02961 0.00000 0.06675 0.06690 2.59085 D18 0.12632 0.02924 0.00000 0.01283 0.01269 0.13900 D19 1.23708 0.04536 0.00000 0.03276 0.03264 1.26972 D20 -0.62174 0.00566 0.00000 0.05971 0.05983 -0.56191 D21 -3.01938 0.00529 0.00000 0.00579 0.00562 -3.01376 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05038 0.00416 0.00000 -0.00416 -0.00409 2.04629 D24 -2.07212 -0.00431 0.00000 -0.00316 -0.00322 -2.07533 D25 2.07212 0.00431 0.00000 0.00316 0.00322 2.07533 D26 -2.16069 0.00847 0.00000 -0.00100 -0.00088 -2.16157 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05038 -0.00416 0.00000 0.00416 0.00409 -2.04629 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16069 -0.00847 0.00000 0.00100 0.00088 2.16157 D31 1.90040 -0.06931 0.00000 -0.03980 -0.03971 1.86070 D32 -1.23708 -0.04536 0.00000 -0.03276 -0.03264 -1.26972 D33 -0.12632 -0.02924 0.00000 -0.01283 -0.01268 -0.13901 D34 3.01938 -0.00529 0.00000 -0.00579 -0.00562 3.01376 D35 -2.52396 -0.02961 0.00000 -0.06675 -0.06690 -2.59085 D36 0.62174 -0.00566 0.00000 -0.05971 -0.05983 0.56191 D37 -1.89331 0.07223 0.00000 0.00246 0.00251 -1.89080 D38 -0.07636 0.03457 0.00000 0.01402 0.01399 -0.06237 D39 2.73494 0.02838 0.00000 -0.04685 -0.04668 2.68826 D40 1.24417 0.04827 0.00000 -0.00457 -0.00452 1.23965 D41 3.06112 0.01061 0.00000 0.00700 0.00696 3.06807 D42 -0.41076 0.00442 0.00000 -0.05388 -0.05371 -0.46448 Item Value Threshold Converged? Maximum Force 0.112805 0.000450 NO RMS Force 0.036718 0.000300 NO Maximum Displacement 0.093436 0.001800 NO RMS Displacement 0.038411 0.001200 NO Predicted change in Energy=-1.888286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703322 1.552056 0.349925 2 6 0 -1.102368 0.195893 0.208839 3 6 0 -0.977967 -0.807179 1.190286 4 6 0 0.873973 -1.508272 -0.429972 5 6 0 0.378095 -0.364568 -1.086414 6 6 0 1.026301 0.897270 -1.163318 7 1 0 -1.178618 2.344937 -0.233321 8 1 0 -1.533915 -0.094043 -0.748236 9 1 0 -0.593653 -0.450000 -1.570868 10 1 0 1.970127 1.054111 -0.635131 11 1 0 0.828858 1.584964 -1.989657 12 1 0 -0.202026 1.876426 1.265280 13 1 0 -1.704226 -1.620245 1.248088 14 1 0 -0.663168 -0.525400 2.197208 15 1 0 1.893761 -1.493381 -0.039845 16 1 0 0.639159 -2.507385 -0.802135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420676 0.000000 3 C 2.519450 1.408854 0.000000 4 C 3.530114 2.686667 2.558603 0.000000 5 C 2.627923 2.045377 2.686666 1.408853 0.000000 6 C 2.389612 2.627922 3.530112 2.519450 1.420676 7 H 1.093043 2.195384 3.464499 4.370243 3.239220 8 H 2.146039 1.089169 2.139044 2.810562 1.960441 9 H 2.776635 1.960441 2.810560 2.139044 1.089169 10 H 2.892337 3.299856 3.935456 2.794539 2.179650 11 H 2.796838 3.239218 4.370241 3.464499 2.195384 12 H 1.092881 2.179650 2.794539 3.935459 3.299858 13 H 3.445577 2.177299 1.091728 3.078236 3.370858 14 H 2.780268 2.160271 1.091966 3.198580 3.448517 15 H 4.021374 3.448519 3.198581 1.091966 2.160271 16 H 4.428155 3.370860 3.078236 1.091728 2.177299 6 7 8 9 10 6 C 0.000000 7 H 2.796838 0.000000 8 H 2.776634 2.517935 0.000000 9 H 2.146039 3.153235 1.299047 0.000000 10 H 1.092881 3.426701 3.689087 3.116235 0.000000 11 H 1.093043 2.773488 3.153234 2.517935 1.849064 12 H 2.892338 1.849064 3.116235 3.689088 3.001002 13 H 4.428153 4.265385 2.518652 3.247978 4.919306 14 H 4.021371 3.796314 3.101598 3.769472 4.177469 15 H 2.780268 4.920329 3.769474 3.101598 2.617234 16 H 3.445578 5.212762 3.247980 2.518652 3.805735 11 12 13 14 15 11 H 0.000000 12 H 3.426702 0.000000 13 H 5.212760 3.805734 0.000000 14 H 4.920327 2.617234 1.784185 0.000000 15 H 3.796313 4.177473 3.823661 3.532602 0.000000 16 H 4.265385 4.919308 3.237574 3.823660 1.784185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194814 1.261442 0.183888 2 6 0 -1.022689 -0.015920 -0.413641 3 6 0 -1.279293 -1.256521 0.202744 4 6 0 1.279310 -1.256506 0.202744 5 6 0 1.022689 -0.015908 -0.413641 6 6 0 1.194797 1.261456 0.183889 7 1 0 -1.386758 2.149039 -0.424446 8 1 0 -0.649523 -0.035410 -1.436703 9 1 0 0.649523 -0.035403 -1.436703 10 1 0 1.500492 1.332660 1.230726 11 1 0 1.386730 2.149056 -0.424446 12 1 0 -1.500511 1.332642 1.230726 13 1 0 -1.618773 -2.109871 -0.387524 14 1 0 -1.766292 -1.270568 1.179998 15 1 0 1.766310 -1.270546 1.179997 16 1 0 1.618800 -2.109852 -0.387524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2903302 3.7142310 2.2900683 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7686290679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004175 0.000000 0.000001 Ang= 0.48 deg. 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 canonical form, NReq=4724148. 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) = -231.438252881 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007440691 -0.028638414 -0.004554646 2 6 -0.093692074 0.026890549 0.108608393 3 6 -0.030705630 0.050198519 -0.006083778 4 6 0.015802588 0.032591889 -0.046773815 5 6 0.114708213 -0.052003856 -0.073720524 6 6 -0.015890812 -0.019805679 0.015858061 7 1 0.010180833 -0.014570014 0.000697696 8 1 -0.033750038 0.019982226 0.048356298 9 1 0.053868580 -0.013187728 -0.028301013 10 1 -0.012550550 -0.003989287 -0.005772549 11 1 -0.005626514 -0.008585815 0.014527503 12 1 -0.006274220 -0.006365291 -0.011263676 13 1 0.018914121 -0.002091512 -0.018144421 14 1 0.009601671 -0.000626899 -0.014128914 15 1 -0.013659860 0.008179250 0.006222618 16 1 -0.018366998 0.012022063 0.014472766 ------------------------------------------------------------------- Cartesian Forces: Max 0.114708213 RMS 0.035984086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091535002 RMS 0.030690289 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 --- -0.15718 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03208 0.03439 0.03797 0.04752 0.04766 Eigenvalues --- 0.05226 0.05278 0.05595 0.06013 0.07436 Eigenvalues --- 0.07456 0.07822 0.08112 0.08258 0.08665 Eigenvalues --- 0.08723 0.10090 0.11348 0.12453 0.15980 Eigenvalues --- 0.15999 0.17540 0.21958 0.34402 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34598 0.37537 0.38213 Eigenvalues --- 0.40722 0.428171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D39 1 0.57710 -0.57519 0.17154 -0.17154 0.17137 D3 D17 D35 D20 D36 1 -0.17137 -0.16873 0.16873 -0.16846 0.16846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05454 -0.05454 -0.02186 -0.15718 2 R2 -0.57710 0.57710 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01776 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05423 0.05423 0.00622 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57519 -0.57519 -0.01406 0.03439 8 R8 -0.00402 0.00402 0.00000 0.03797 9 R9 -0.00295 0.00295 0.00998 0.04752 10 R10 -0.05423 0.05423 0.00000 0.04766 11 R11 -0.00295 0.00295 0.03735 0.05226 12 R12 -0.00402 0.00402 0.00000 0.05278 13 R13 0.05454 -0.05454 0.04860 0.05595 14 R14 0.00014 -0.00014 0.00657 0.06013 15 R15 0.00304 -0.00304 -0.00248 0.07436 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.11182 -0.11182 0.00425 0.07822 18 A2 -0.02002 0.02002 0.00000 0.08112 19 A3 -0.01580 0.01580 -0.00341 0.08258 20 A4 0.04191 -0.04191 0.00222 0.08665 21 A5 0.00149 -0.00149 0.00000 0.08723 22 A6 -0.02313 0.02313 0.00000 0.10090 23 A7 -0.00033 0.00033 -0.08582 0.11348 24 A8 -0.00932 0.00932 0.00000 0.12453 25 A9 0.00964 -0.00964 0.00015 0.15980 26 A10 -0.11256 0.11256 0.00000 0.15999 27 A11 0.03385 -0.03385 0.00000 0.17540 28 A12 0.03244 -0.03244 0.05667 0.21958 29 A13 -0.04303 0.04303 -0.00980 0.34402 30 A14 -0.00247 0.00247 0.00016 0.34434 31 A15 0.03512 -0.03512 0.00000 0.34437 32 A16 -0.11256 0.11256 0.00000 0.34437 33 A17 -0.00247 0.00247 -0.00064 0.34439 34 A18 -0.04303 0.04303 -0.00255 0.34441 35 A19 0.03244 -0.03244 0.00000 0.34441 36 A20 0.03385 -0.03385 0.00000 0.34441 37 A21 0.03512 -0.03512 -0.02920 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00964 -0.00964 -0.01989 0.37537 40 A24 -0.00932 0.00932 0.00000 0.38213 41 A25 0.11182 -0.11182 0.00000 0.40722 42 A26 0.00149 -0.00149 -0.06706 0.42817 43 A27 0.04191 -0.04191 0.000001000.00000 44 A28 -0.01580 0.01580 0.000001000.00000 45 A29 -0.02002 0.02002 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05516 -0.05516 0.000001000.00000 48 D2 0.05532 -0.05532 0.000001000.00000 49 D3 0.17137 -0.17137 0.000001000.00000 50 D4 0.17154 -0.17154 0.000001000.00000 51 D5 -0.00852 0.00852 0.000001000.00000 52 D6 -0.00835 0.00835 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01326 0.01326 0.000001000.00000 55 D9 -0.00677 0.00677 0.000001000.00000 56 D10 0.00677 -0.00677 0.000001000.00000 57 D11 -0.00649 0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01326 -0.01326 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00649 -0.00649 0.000001000.00000 62 D16 0.05437 -0.05437 0.000001000.00000 63 D17 0.16873 -0.16873 0.000001000.00000 64 D18 -0.00579 0.00579 0.000001000.00000 65 D19 0.05410 -0.05410 0.000001000.00000 66 D20 0.16846 -0.16846 0.000001000.00000 67 D21 -0.00607 0.00607 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01618 0.01618 0.000001000.00000 70 D24 -0.00640 0.00640 0.000001000.00000 71 D25 0.00640 -0.00640 0.000001000.00000 72 D26 -0.00978 0.00978 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01618 -0.01618 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00978 -0.00978 0.000001000.00000 77 D31 -0.05437 0.05437 0.000001000.00000 78 D32 -0.05410 0.05410 0.000001000.00000 79 D33 0.00580 -0.00580 0.000001000.00000 80 D34 0.00607 -0.00607 0.000001000.00000 81 D35 -0.16873 0.16873 0.000001000.00000 82 D36 -0.16846 0.16846 0.000001000.00000 83 D37 -0.05516 0.05516 0.000001000.00000 84 D38 0.00852 -0.00852 0.000001000.00000 85 D39 -0.17137 0.17137 0.000001000.00000 86 D40 -0.05532 0.05532 0.000001000.00000 87 D41 0.00835 -0.00835 0.000001000.00000 88 D42 -0.17154 0.17154 0.000001000.00000 RFO step: Lambda0=2.983089397D-03 Lambda=-8.82532727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07125661 RMS(Int)= 0.00248280 Iteration 2 RMS(Cart)= 0.00323800 RMS(Int)= 0.00048757 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00048753 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68469 -0.05435 0.00000 -0.03245 -0.03245 2.65224 R2 4.51571 0.07188 0.00000 0.20528 0.20528 4.72099 R3 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R4 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05544 R5 2.66235 -0.07739 0.00000 -0.04138 -0.04138 2.62097 R6 2.05823 -0.03444 0.00000 -0.02208 -0.02208 2.03615 R7 4.83506 0.09154 0.00000 0.09989 0.09988 4.93494 R8 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R10 2.66235 -0.07739 0.00000 -0.04138 -0.04138 2.62097 R11 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68469 -0.05435 0.00000 -0.03245 -0.03245 2.65224 R14 2.05823 -0.03444 0.00000 -0.02208 -0.02208 2.03615 R15 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05544 R16 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 A1 1.44935 0.03982 0.00000 0.04332 0.04240 1.49175 A2 2.11451 -0.00474 0.00000 -0.00397 -0.00441 2.11010 A3 2.08902 -0.00597 0.00000 -0.00605 -0.00527 2.08376 A4 1.74731 0.01123 0.00000 0.00955 0.01006 1.75737 A5 1.85429 -0.04365 0.00000 -0.05115 -0.05099 1.80331 A6 2.01649 0.00723 0.00000 0.00865 0.00844 2.02492 A7 2.19649 0.04568 0.00000 0.03238 0.03242 2.22891 A8 2.04055 -0.02185 0.00000 -0.01362 -0.01394 2.02661 A9 2.04609 -0.02403 0.00000 -0.01910 -0.01941 2.02668 A10 1.38763 0.03391 0.00000 0.06285 0.06215 1.44978 A11 2.10411 -0.00571 0.00000 -0.00961 -0.01056 2.09355 A12 2.07614 -0.00887 0.00000 -0.01292 -0.01142 2.06471 A13 1.88700 0.00875 0.00000 0.01284 0.01331 1.90031 A14 2.03307 -0.04733 0.00000 -0.06389 -0.06391 1.96916 A15 1.91255 0.01559 0.00000 0.01331 0.01287 1.92542 A16 1.38763 0.03391 0.00000 0.06285 0.06215 1.44978 A17 2.03307 -0.04733 0.00000 -0.06389 -0.06391 1.96916 A18 1.88700 0.00875 0.00000 0.01284 0.01331 1.90031 A19 2.07614 -0.00887 0.00000 -0.01292 -0.01142 2.06471 A20 2.10411 -0.00571 0.00000 -0.00961 -0.01056 2.09355 A21 1.91255 0.01559 0.00000 0.01331 0.01287 1.92542 A22 2.19649 0.04568 0.00000 0.03238 0.03242 2.22891 A23 2.04609 -0.02403 0.00000 -0.01910 -0.01941 2.02668 A24 2.04055 -0.02185 0.00000 -0.01362 -0.01394 2.02661 A25 1.44935 0.03982 0.00000 0.04332 0.04240 1.49175 A26 1.85429 -0.04365 0.00000 -0.05115 -0.05099 1.80331 A27 1.74731 0.01123 0.00000 0.00955 0.01006 1.75737 A28 2.08902 -0.00597 0.00000 -0.00605 -0.00527 2.08376 A29 2.11451 -0.00474 0.00000 -0.00397 -0.00441 2.11010 A30 2.01649 0.00723 0.00000 0.00865 0.00844 2.02492 D1 1.89080 -0.05877 0.00000 -0.10373 -0.10402 1.78678 D2 -1.23965 -0.03692 0.00000 -0.06549 -0.06550 -1.30515 D3 -2.68826 -0.02180 0.00000 -0.06669 -0.06708 -2.75534 D4 0.46447 0.00004 0.00000 -0.02844 -0.02856 0.43591 D5 0.06237 -0.03057 0.00000 -0.06885 -0.06889 -0.00652 D6 -3.06808 -0.00872 0.00000 -0.03060 -0.03037 -3.09845 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07625 -0.00340 0.00000 -0.00409 -0.00337 -2.07962 D9 2.10321 0.00015 0.00000 0.00147 0.00195 2.10516 D10 -2.10321 -0.00015 0.00000 -0.00147 -0.00195 -2.10516 D11 2.10372 -0.00355 0.00000 -0.00556 -0.00532 2.09840 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07625 0.00340 0.00000 0.00409 0.00337 2.07962 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10372 0.00355 0.00000 0.00556 0.00532 -2.09840 D16 -1.86070 0.06052 0.00000 0.09393 0.09409 -1.76661 D17 2.59085 0.03111 0.00000 0.04339 0.04380 2.63465 D18 0.13900 0.02370 0.00000 0.05313 0.05317 0.19217 D19 1.26972 0.03862 0.00000 0.05561 0.05560 1.32532 D20 -0.56191 0.00922 0.00000 0.00506 0.00531 -0.55660 D21 -3.01376 0.00181 0.00000 0.01481 0.01468 -2.99908 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04629 0.00358 0.00000 0.01170 0.01036 2.05664 D24 -2.07533 -0.00293 0.00000 -0.00654 -0.00750 -2.08284 D25 2.07533 0.00293 0.00000 0.00654 0.00750 2.08284 D26 -2.16157 0.00650 0.00000 0.01824 0.01786 -2.14370 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04629 -0.00358 0.00000 -0.01170 -0.01036 -2.05664 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16157 -0.00650 0.00000 -0.01824 -0.01786 2.14370 D31 1.86070 -0.06052 0.00000 -0.09393 -0.09409 1.76661 D32 -1.26972 -0.03862 0.00000 -0.05561 -0.05560 -1.32532 D33 -0.13901 -0.02370 0.00000 -0.05313 -0.05317 -0.19218 D34 3.01376 -0.00181 0.00000 -0.01481 -0.01468 2.99908 D35 -2.59085 -0.03111 0.00000 -0.04339 -0.04380 -2.63465 D36 0.56191 -0.00922 0.00000 -0.00506 -0.00531 0.55660 D37 -1.89080 0.05877 0.00000 0.10373 0.10402 -1.78678 D38 -0.06237 0.03057 0.00000 0.06885 0.06889 0.00652 D39 2.68826 0.02180 0.00000 0.06669 0.06708 2.75534 D40 1.23965 0.03692 0.00000 0.06549 0.06550 1.30515 D41 3.06807 0.00872 0.00000 0.03060 0.03037 3.09845 D42 -0.46448 -0.00004 0.00000 0.02844 0.02856 -0.43591 Item Value Threshold Converged? Maximum Force 0.091535 0.000450 NO RMS Force 0.030690 0.000300 NO Maximum Displacement 0.285721 0.001800 NO RMS Displacement 0.072320 0.001200 NO Predicted change in Energy=-1.020843D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746604 1.559992 0.382790 2 6 0 -1.184288 0.230227 0.282901 3 6 0 -1.001276 -0.794226 1.199774 4 6 0 0.888923 -1.509801 -0.453956 5 6 0 0.463523 -0.393589 -1.158765 6 6 0 1.061645 0.875439 -1.199243 7 1 0 -1.226622 2.350342 -0.189343 8 1 0 -1.685112 -0.036737 -0.633002 9 1 0 -0.458058 -0.501266 -1.706548 10 1 0 1.972162 1.054750 -0.631895 11 1 0 0.873612 1.555253 -2.026833 12 1 0 -0.198903 1.876653 1.267565 13 1 0 -1.731089 -1.597784 1.269108 14 1 0 -0.623475 -0.540426 2.188532 15 1 0 1.877951 -1.487395 0.000039 16 1 0 0.668621 -2.506247 -0.830394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403503 0.000000 3 C 2.504927 1.386958 0.000000 4 C 3.577530 2.805149 2.611460 0.000000 5 C 2.767178 2.276583 2.805147 1.386957 0.000000 6 C 2.498241 2.767177 3.577528 2.504927 1.403503 7 H 1.087385 2.172486 3.445103 4.409791 3.365342 8 H 2.112386 1.077485 2.097734 2.971133 2.240625 9 H 2.949131 2.240625 2.971131 2.097734 1.077485 10 H 2.945598 3.388196 3.951589 2.789622 2.156680 11 H 2.903688 3.365341 4.409789 3.445103 2.172486 12 H 1.087694 2.156680 2.789622 3.951592 3.388198 13 H 3.424371 2.147840 1.087723 3.137061 3.487259 14 H 2.772656 2.130692 1.088481 3.195275 3.522432 15 H 4.039970 3.522434 3.195276 1.088481 2.130691 16 H 4.473139 3.487260 3.137061 1.087723 2.147840 6 7 8 9 10 6 C 0.000000 7 H 2.903688 0.000000 8 H 2.949130 2.470869 0.000000 9 H 2.112386 3.320282 1.695273 0.000000 10 H 1.087694 3.479459 3.816674 3.079291 0.000000 11 H 1.087385 2.901641 3.320280 2.470869 1.844768 12 H 2.945599 1.844768 3.079291 3.816675 2.999499 13 H 4.473137 4.239017 2.461098 3.417234 4.935972 14 H 4.039967 3.791387 3.056441 3.898788 4.151714 15 H 2.772656 4.939885 3.898790 3.056441 2.621206 16 H 3.424371 5.252557 3.417236 2.461098 3.797278 11 12 13 14 15 11 H 0.000000 12 H 3.479460 0.000000 13 H 5.252555 3.797277 0.000000 14 H 4.939883 2.621205 1.786101 0.000000 15 H 3.791387 4.151718 3.827256 3.455920 0.000000 16 H 4.239017 4.935974 3.315391 3.827255 1.786101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249125 1.254087 0.182389 2 6 0 -1.138291 -0.013768 -0.409285 3 6 0 -1.305726 -1.250161 0.196480 4 6 0 1.305734 -1.250153 0.196479 5 6 0 1.138291 -0.013762 -0.409285 6 6 0 1.249116 1.254094 0.182389 7 1 0 -1.450827 2.136089 -0.420765 8 1 0 -0.847636 -0.029273 -1.446711 9 1 0 0.847636 -0.029268 -1.446711 10 1 0 1.499744 1.330441 1.238057 11 1 0 1.450813 2.136097 -0.420765 12 1 0 -1.499755 1.330432 1.238057 13 1 0 -1.657689 -2.097746 -0.387355 14 1 0 -1.727955 -1.280532 1.199271 15 1 0 1.727965 -1.280522 1.199270 16 1 0 1.657702 -2.097737 -0.387355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264437 3.4180839 2.1835703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9174502397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000746 0.000000 0.000002 Ang= -0.09 deg. 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 canonical form, NReq=4724043. 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) = -231.509944387 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008418154 -0.026987473 -0.001959620 2 6 -0.047521287 0.023537222 0.051406188 3 6 -0.014707726 0.030202552 0.005444880 4 6 0.017674729 0.017943506 -0.022886516 5 6 0.058732877 -0.016687486 -0.041555346 6 6 -0.012903793 -0.018915554 0.016694907 7 1 0.009947225 -0.011132532 -0.001422524 8 1 -0.013705244 0.007327751 0.014905713 9 1 0.017226099 -0.004381971 -0.012156059 10 1 -0.008576728 -0.001649207 -0.004923017 11 1 -0.006195452 -0.005021387 0.012700661 12 1 -0.004757168 -0.003095154 -0.008264728 13 1 0.016328596 -0.003319759 -0.016476354 14 1 0.008951234 -0.002508025 -0.011221898 15 1 -0.011710043 0.005313740 0.006854666 16 1 -0.017201474 0.009373777 0.012859046 ------------------------------------------------------------------- Cartesian Forces: Max 0.058732877 RMS 0.019329001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037319089 RMS 0.013792386 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18111 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02502 0.03147 0.04191 0.04782 0.05186 Eigenvalues --- 0.05479 0.05587 0.05939 0.06794 0.07367 Eigenvalues --- 0.07711 0.07937 0.07945 0.08261 0.08315 Eigenvalues --- 0.08407 0.10195 0.12184 0.15352 0.15971 Eigenvalues --- 0.15982 0.17762 0.32045 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36929 0.38495 0.39955 Eigenvalues --- 0.40871 0.529241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D42 1 0.58067 -0.57718 0.17002 -0.17002 0.16957 D4 D17 D35 D20 D36 1 -0.16957 -0.16580 0.16579 -0.16579 0.16579 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05474 -0.05474 -0.01048 -0.18111 2 R2 -0.58067 0.58067 0.00000 0.00660 3 R3 0.00419 -0.00419 0.00000 0.01802 4 R4 0.00311 -0.00311 0.00000 0.01848 5 R5 -0.05404 0.05404 0.00122 0.02000 6 R6 0.00025 -0.00025 0.02016 0.02502 7 R7 0.57718 -0.57718 0.00000 0.03147 8 R8 -0.00399 0.00399 0.00000 0.04191 9 R9 -0.00292 0.00292 0.01075 0.04782 10 R10 -0.05404 0.05404 0.00000 0.05186 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 -0.00336 0.05587 13 R13 0.05474 -0.05474 0.00229 0.05939 14 R14 0.00025 -0.00025 0.00160 0.06794 15 R15 0.00311 -0.00311 0.00000 0.07367 16 R16 0.00419 -0.00419 -0.00372 0.07711 17 A1 0.11189 -0.11189 0.00000 0.07937 18 A2 -0.02319 0.02319 0.00075 0.07945 19 A3 -0.01376 0.01376 0.00400 0.08261 20 A4 0.04219 -0.04219 0.00000 0.08315 21 A5 -0.00048 0.00048 0.01118 0.08407 22 A6 -0.02187 0.02187 0.00000 0.10195 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00909 0.00909 -0.01978 0.15352 25 A9 0.00964 -0.00964 0.00101 0.15971 26 A10 -0.11298 0.11298 0.00000 0.15982 27 A11 0.03878 -0.03878 0.00000 0.17762 28 A12 0.03030 -0.03030 0.00639 0.32045 29 A13 -0.04404 0.04404 -0.01262 0.34347 30 A14 -0.00010 0.00010 -0.00031 0.34434 31 A15 0.03382 -0.03382 0.00000 0.34437 32 A16 -0.11298 0.11298 0.00000 0.34437 33 A17 -0.00010 0.00010 0.00021 0.34439 34 A18 -0.04404 0.04404 -0.00070 0.34440 35 A19 0.03030 -0.03030 0.00000 0.34441 36 A20 0.03878 -0.03878 0.00000 0.34441 37 A21 0.03382 -0.03382 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00357 0.36929 39 A23 0.00964 -0.00964 0.00000 0.38495 40 A24 -0.00909 0.00909 -0.01026 0.39955 41 A25 0.11189 -0.11189 0.00000 0.40871 42 A26 -0.00048 0.00048 -0.05243 0.52924 43 A27 0.04219 -0.04219 0.000001000.00000 44 A28 -0.01376 0.01376 0.000001000.00000 45 A29 -0.02319 0.02319 0.000001000.00000 46 A30 -0.02187 0.02187 0.000001000.00000 47 D1 0.05495 -0.05495 0.000001000.00000 48 D2 0.05450 -0.05450 0.000001000.00000 49 D3 0.17002 -0.17002 0.000001000.00000 50 D4 0.16957 -0.16957 0.000001000.00000 51 D5 -0.00648 0.00648 0.000001000.00000 52 D6 -0.00693 0.00693 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01123 0.01123 0.000001000.00000 55 D9 -0.00347 0.00347 0.000001000.00000 56 D10 0.00347 -0.00347 0.000001000.00000 57 D11 -0.00775 0.00775 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01123 -0.01123 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00775 -0.00775 0.000001000.00000 62 D16 0.05317 -0.05317 0.000001000.00000 63 D17 0.16580 -0.16580 0.000001000.00000 64 D18 -0.00435 0.00435 0.000001000.00000 65 D19 0.05316 -0.05316 0.000001000.00000 66 D20 0.16579 -0.16579 0.000001000.00000 67 D21 -0.00436 0.00436 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01355 0.01355 0.000001000.00000 70 D24 -0.00211 0.00211 0.000001000.00000 71 D25 0.00211 -0.00211 0.000001000.00000 72 D26 -0.01144 0.01144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01355 -0.01355 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01144 -0.01144 0.000001000.00000 77 D31 -0.05317 0.05317 0.000001000.00000 78 D32 -0.05316 0.05316 0.000001000.00000 79 D33 0.00435 -0.00435 0.000001000.00000 80 D34 0.00436 -0.00436 0.000001000.00000 81 D35 -0.16579 0.16579 0.000001000.00000 82 D36 -0.16579 0.16579 0.000001000.00000 83 D37 -0.05495 0.05495 0.000001000.00000 84 D38 0.00648 -0.00648 0.000001000.00000 85 D39 -0.17002 0.17002 0.000001000.00000 86 D40 -0.05450 0.05450 0.000001000.00000 87 D41 0.00693 -0.00693 0.000001000.00000 88 D42 -0.16957 0.16957 0.000001000.00000 RFO step: Lambda0=6.038686083D-04 Lambda=-2.04933348D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06533504 RMS(Int)= 0.00391684 Iteration 2 RMS(Cart)= 0.00401120 RMS(Int)= 0.00156053 Iteration 3 RMS(Cart)= 0.00002565 RMS(Int)= 0.00156044 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65224 -0.03732 0.00000 -0.03250 -0.03250 2.61974 R2 4.72099 0.02133 0.00000 0.00520 0.00510 4.72609 R3 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03593 R4 2.05544 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R5 2.62097 -0.03492 0.00000 -0.02707 -0.02708 2.59389 R6 2.03615 -0.00812 0.00000 0.01290 0.01290 2.04905 R7 4.93494 0.02985 0.00000 -0.08996 -0.08986 4.84509 R8 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R9 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04581 R10 2.62097 -0.03492 0.00000 -0.02707 -0.02708 2.59389 R11 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04581 R12 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R13 2.65224 -0.03732 0.00000 -0.03250 -0.03250 2.61974 R14 2.03615 -0.00812 0.00000 0.01290 0.01290 2.04905 R15 2.05544 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R16 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03593 A1 1.49175 0.01490 0.00000 0.03537 0.03952 1.53127 A2 2.11010 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A3 2.08376 -0.00108 0.00000 0.00527 0.00487 2.08863 A4 1.75737 0.00278 0.00000 -0.05162 -0.05352 1.70385 A5 1.80331 -0.01825 0.00000 -0.02058 -0.02208 1.78123 A6 2.02492 0.00341 0.00000 0.00959 0.00881 2.03374 A7 2.22891 0.00533 0.00000 -0.06484 -0.06667 2.16224 A8 2.02661 -0.00357 0.00000 0.02783 0.02673 2.05335 A9 2.02668 -0.00229 0.00000 0.03305 0.03179 2.05847 A10 1.44978 0.01302 0.00000 0.05396 0.05813 1.50791 A11 2.09355 -0.00190 0.00000 0.00953 0.00972 2.10327 A12 2.06471 -0.00148 0.00000 0.01767 0.01803 2.08274 A13 1.90031 -0.00130 0.00000 -0.06785 -0.07128 1.82902 A14 1.96916 -0.02357 0.00000 -0.07374 -0.07543 1.89373 A15 1.92542 0.01019 0.00000 0.03109 0.02637 1.95179 A16 1.44978 0.01302 0.00000 0.05396 0.05813 1.50790 A17 1.96916 -0.02357 0.00000 -0.07374 -0.07543 1.89373 A18 1.90031 -0.00130 0.00000 -0.06785 -0.07128 1.82902 A19 2.06471 -0.00148 0.00000 0.01767 0.01803 2.08274 A20 2.09355 -0.00190 0.00000 0.00953 0.00972 2.10327 A21 1.92542 0.01019 0.00000 0.03109 0.02637 1.95179 A22 2.22891 0.00533 0.00000 -0.06484 -0.06667 2.16224 A23 2.02668 -0.00229 0.00000 0.03305 0.03179 2.05847 A24 2.02661 -0.00357 0.00000 0.02783 0.02673 2.05335 A25 1.49175 0.01490 0.00000 0.03537 0.03952 1.53127 A26 1.80331 -0.01825 0.00000 -0.02058 -0.02208 1.78123 A27 1.75737 0.00278 0.00000 -0.05162 -0.05352 1.70385 A28 2.08376 -0.00108 0.00000 0.00527 0.00487 2.08863 A29 2.11010 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A30 2.02492 0.00341 0.00000 0.00959 0.00881 2.03374 D1 1.78678 -0.02749 0.00000 -0.11440 -0.11347 1.67331 D2 -1.30515 -0.01409 0.00000 -0.01493 -0.01509 -1.32024 D3 -2.75534 -0.01545 0.00000 -0.15360 -0.15234 -2.90768 D4 0.43591 -0.00205 0.00000 -0.05413 -0.05396 0.38195 D5 -0.00652 -0.01482 0.00000 -0.11079 -0.11080 -0.11732 D6 -3.09845 -0.00142 0.00000 -0.01132 -0.01242 -3.11087 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07962 -0.00151 0.00000 -0.01260 -0.01259 -2.09222 D9 2.10516 0.00021 0.00000 0.00414 0.00371 2.10887 D10 -2.10516 -0.00021 0.00000 -0.00414 -0.00371 -2.10887 D11 2.09840 -0.00172 0.00000 -0.01673 -0.01630 2.08210 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07962 0.00151 0.00000 0.01260 0.01259 2.09222 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09840 0.00172 0.00000 0.01673 0.01630 -2.08210 D16 -1.76661 0.02838 0.00000 0.10758 0.10570 -1.66091 D17 2.63465 0.02262 0.00000 0.15488 0.15392 2.78857 D18 0.19217 0.00833 0.00000 0.05385 0.05332 0.24550 D19 1.32532 0.01494 0.00000 0.00798 0.00691 1.33223 D20 -0.55660 0.00918 0.00000 0.05529 0.05514 -0.50147 D21 -2.99908 -0.00511 0.00000 -0.04575 -0.04546 -3.04454 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05664 0.00175 0.00000 0.03520 0.03374 2.09038 D24 -2.08284 -0.00214 0.00000 -0.02399 -0.02255 -2.10538 D25 2.08284 0.00214 0.00000 0.02399 0.02255 2.10538 D26 -2.14370 0.00389 0.00000 0.05918 0.05628 -2.08742 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05664 -0.00175 0.00000 -0.03520 -0.03374 -2.09038 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14370 -0.00389 0.00000 -0.05918 -0.05628 2.08742 D31 1.76661 -0.02838 0.00000 -0.10758 -0.10570 1.66091 D32 -1.32532 -0.01494 0.00000 -0.00798 -0.00691 -1.33223 D33 -0.19218 -0.00833 0.00000 -0.05385 -0.05332 -0.24550 D34 2.99908 0.00511 0.00000 0.04575 0.04546 3.04454 D35 -2.63465 -0.02262 0.00000 -0.15488 -0.15392 -2.78857 D36 0.55660 -0.00918 0.00000 -0.05529 -0.05514 0.50147 D37 -1.78678 0.02749 0.00000 0.11440 0.11347 -1.67331 D38 0.00652 0.01482 0.00000 0.11079 0.11080 0.11732 D39 2.75534 0.01545 0.00000 0.15360 0.15234 2.90768 D40 1.30515 0.01409 0.00000 0.01493 0.01509 1.32024 D41 3.09845 0.00142 0.00000 0.01133 0.01242 3.11087 D42 -0.43591 0.00205 0.00000 0.05413 0.05396 -0.38195 Item Value Threshold Converged? Maximum Force 0.037319 0.000450 NO RMS Force 0.013792 0.000300 NO Maximum Displacement 0.201553 0.001800 NO RMS Displacement 0.067070 0.001200 NO Predicted change in Energy=-3.181465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750479 1.531287 0.392913 2 6 0 -1.256974 0.245433 0.283874 3 6 0 -0.980889 -0.763772 1.172353 4 6 0 0.874892 -1.466317 -0.451265 5 6 0 0.473921 -0.409835 -1.230483 6 6 0 1.059724 0.845995 -1.190830 7 1 0 -1.157403 2.337073 -0.195170 8 1 0 -1.791769 -0.009370 -0.624309 9 1 0 -0.434135 -0.523332 -1.812100 10 1 0 1.948770 1.002552 -0.598544 11 1 0 0.859698 1.573456 -1.959927 12 1 0 -0.187916 1.811441 1.270838 13 1 0 -1.627762 -1.625585 1.241326 14 1 0 -0.529490 -0.521885 2.126161 15 1 0 1.823636 -1.412712 0.067416 16 1 0 0.627187 -2.479245 -0.731524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386307 0.000000 3 C 2.434730 1.372630 0.000000 4 C 3.512847 2.831143 2.563909 0.000000 5 C 2.811142 2.391370 2.831142 1.372630 0.000000 6 C 2.500940 2.811141 3.512846 2.434730 1.386307 7 H 1.077367 2.148105 3.393599 4.319905 3.358362 8 H 2.119587 1.084309 2.110603 3.043636 2.379322 9 H 3.030448 2.379322 3.043635 2.110603 1.084309 10 H 2.923781 3.410086 3.852127 2.696335 2.137607 11 H 2.851368 3.358361 4.319904 3.393599 2.148105 12 H 1.079684 2.137607 2.696335 3.852129 3.410088 13 H 3.384563 2.134223 1.079780 3.025476 3.464817 14 H 2.696016 2.124154 1.082599 3.083402 3.505203 15 H 3.924174 3.505204 3.083403 1.082599 2.124155 16 H 4.387104 3.464818 3.025476 1.079780 2.134223 6 7 8 9 10 6 C 0.000000 7 H 2.851368 0.000000 8 H 3.030447 2.468274 0.000000 9 H 2.119587 3.364446 1.875680 0.000000 10 H 1.079684 3.404698 3.875085 3.078844 0.000000 11 H 1.077367 2.786785 3.364445 2.468274 1.834495 12 H 2.923782 1.834495 3.078844 3.875086 2.952002 13 H 4.387103 4.241157 2.473791 3.458774 4.804561 14 H 3.924172 3.735839 3.069382 3.939416 3.986189 15 H 2.696016 4.797544 3.939417 3.069382 2.508518 16 H 3.384564 5.164237 3.458775 2.473791 3.726550 11 12 13 14 15 11 H 0.000000 12 H 3.404698 0.000000 13 H 5.164236 3.726550 0.000000 14 H 4.797542 2.508518 1.790890 0.000000 15 H 3.735839 3.986192 3.651784 3.251031 0.000000 16 H 4.241157 4.804563 3.115391 3.651783 1.790890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250472 1.219271 0.196615 2 6 0 -1.195685 -0.008104 -0.445565 3 6 0 -1.281952 -1.215250 0.202100 4 6 0 1.281957 -1.215246 0.202100 5 6 0 1.195685 -0.008101 -0.445565 6 6 0 1.250468 1.219274 0.196615 7 1 0 -1.393396 2.129256 -0.362150 8 1 0 -0.937840 -0.013866 -1.498755 9 1 0 0.937840 -0.013864 -1.498755 10 1 0 1.475998 1.260838 1.251663 11 1 0 1.393389 2.129260 -0.362150 12 1 0 -1.476004 1.260833 1.251663 13 1 0 -1.557692 -2.108650 -0.338019 14 1 0 -1.625513 -1.243117 1.228360 15 1 0 1.625518 -1.243112 1.228360 16 1 0 1.557699 -2.108645 -0.338019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552219 3.3812150 2.2251535 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0933369675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001855 0.000000 0.000001 Ang= -0.21 deg. 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 canonical form, NReq=4724057. 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) = -231.544202714 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005166689 -0.017104858 -0.010377186 2 6 -0.026792923 0.021977742 0.031299502 3 6 -0.007597883 0.004553197 0.004168336 4 6 0.005990402 -0.000590929 -0.007720109 5 6 0.038691334 -0.002812688 -0.025992517 6 6 -0.016544792 -0.008885469 0.008618174 7 1 0.005471026 -0.004382722 -0.001994188 8 1 -0.006934878 0.006016457 0.015194443 9 1 0.016647014 -0.002910986 -0.005437298 10 1 -0.004241224 -0.000230972 -0.002081692 11 1 -0.003828106 -0.000862340 0.006141603 12 1 -0.001797173 -0.001156211 -0.004219977 13 1 0.010284422 -0.003451032 -0.012046519 14 1 0.006702050 -0.000585263 -0.008464649 15 1 -0.008312220 0.005098726 0.004671328 16 1 -0.012903739 0.005327348 0.008240750 ------------------------------------------------------------------- Cartesian Forces: Max 0.038691334 RMS 0.012030677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020319771 RMS 0.008776785 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23441 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02126 0.03354 0.04288 0.05176 0.05625 Eigenvalues --- 0.05676 0.05727 0.06154 0.07312 0.07326 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08186 Eigenvalues --- 0.08351 0.10081 0.12371 0.15584 0.15807 Eigenvalues --- 0.15906 0.17467 0.32047 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34598 0.38582 0.39306 0.40710 Eigenvalues --- 0.41672 0.524101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58914 -0.53514 -0.17125 -0.17125 0.16927 R13 D17 D35 D20 D36 1 0.16927 0.14798 -0.14798 0.14074 -0.14074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05405 0.16927 -0.00097 -0.23441 2 R2 -0.57695 -0.53514 0.00000 0.00627 3 R3 0.00400 -0.00499 -0.03690 0.01107 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05450 -0.17125 0.00000 0.01905 6 R6 -0.00004 0.02148 0.01004 0.02126 7 R7 0.57781 0.58914 0.00000 0.03354 8 R8 -0.00416 -0.00591 0.00000 0.04288 9 R9 -0.00307 -0.00217 0.01761 0.05176 10 R10 -0.05450 -0.17125 0.00000 0.05625 11 R11 -0.00307 -0.00217 0.00000 0.05676 12 R12 -0.00416 -0.00591 -0.00118 0.05727 13 R13 0.05405 0.16927 0.00166 0.06154 14 R14 -0.00004 0.02148 0.00366 0.07312 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00499 0.01041 0.07781 17 A1 0.11241 0.10643 0.00000 0.07859 18 A2 -0.02020 -0.01580 0.00012 0.08095 19 A3 -0.01252 -0.02278 0.00000 0.08098 20 A4 0.03843 0.00175 -0.00370 0.08186 21 A5 0.00024 0.02203 -0.00762 0.08351 22 A6 -0.01932 -0.00651 0.00000 0.10081 23 A7 -0.00005 -0.05118 0.00000 0.12371 24 A8 -0.00946 0.03270 -0.02096 0.15584 25 A9 0.00944 0.01720 0.00000 0.15807 26 A10 -0.11151 -0.11627 0.00581 0.15906 27 A11 0.03410 0.03126 0.00000 0.17467 28 A12 0.02479 0.03238 0.00977 0.32047 29 A13 -0.03947 -0.02213 -0.00939 0.34413 30 A14 -0.00186 0.00887 0.00114 0.34436 31 A15 0.02825 0.01154 0.00000 0.34437 32 A16 -0.11151 -0.11627 0.00000 0.34437 33 A17 -0.00186 0.00887 0.00040 0.34441 34 A18 -0.03947 -0.02213 0.00000 0.34441 35 A19 0.02479 0.03238 0.00000 0.34441 36 A20 0.03410 0.03126 -0.00711 0.34467 37 A21 0.02825 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05118 0.00000 0.38582 39 A23 0.00944 0.01720 0.01259 0.39306 40 A24 -0.00946 0.03270 0.00000 0.40710 41 A25 0.11241 0.10643 -0.01173 0.41672 42 A26 0.00024 0.02203 -0.06166 0.52410 43 A27 0.03843 0.00175 0.000001000.00000 44 A28 -0.01252 -0.02278 0.000001000.00000 45 A29 -0.02020 -0.01580 0.000001000.00000 46 A30 -0.01932 -0.00651 0.000001000.00000 47 D1 0.05851 0.06276 0.000001000.00000 48 D2 0.05827 0.07118 0.000001000.00000 49 D3 0.16966 0.12775 0.000001000.00000 50 D4 0.16941 0.13617 0.000001000.00000 51 D5 -0.00530 -0.02187 0.000001000.00000 52 D6 -0.00555 -0.01345 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01231 -0.00213 0.000001000.00000 55 D9 -0.00422 -0.00182 0.000001000.00000 56 D10 0.00422 0.00182 0.000001000.00000 57 D11 -0.00809 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01231 0.00213 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00809 0.00032 0.000001000.00000 62 D16 0.06030 0.05616 0.000001000.00000 63 D17 0.16923 0.14798 0.000001000.00000 64 D18 -0.00256 0.00394 0.000001000.00000 65 D19 0.05906 0.04892 0.000001000.00000 66 D20 0.16799 0.14074 0.000001000.00000 67 D21 -0.00380 -0.00330 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01289 -0.00522 0.000001000.00000 70 D24 -0.00203 0.00076 0.000001000.00000 71 D25 0.00203 -0.00076 0.000001000.00000 72 D26 -0.01086 -0.00598 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01289 0.00522 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01086 0.00598 0.000001000.00000 77 D31 -0.06030 -0.05616 0.000001000.00000 78 D32 -0.05906 -0.04891 0.000001000.00000 79 D33 0.00256 -0.00394 0.000001000.00000 80 D34 0.00380 0.00330 0.000001000.00000 81 D35 -0.16923 -0.14798 0.000001000.00000 82 D36 -0.16799 -0.14074 0.000001000.00000 83 D37 -0.05851 -0.06277 0.000001000.00000 84 D38 0.00530 0.02187 0.000001000.00000 85 D39 -0.16966 -0.12775 0.000001000.00000 86 D40 -0.05827 -0.07118 0.000001000.00000 87 D41 0.00555 0.01345 0.000001000.00000 88 D42 -0.16941 -0.13617 0.000001000.00000 RFO step: Lambda0=3.981037951D-06 Lambda=-4.23775729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07395671 RMS(Int)= 0.00370179 Iteration 2 RMS(Cart)= 0.00420858 RMS(Int)= 0.00144606 Iteration 3 RMS(Cart)= 0.00001949 RMS(Int)= 0.00144597 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R2 4.72609 0.00985 0.00000 -0.11088 -0.11061 4.61548 R3 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R5 2.59389 -0.00980 0.00000 0.00203 0.00203 2.59592 R6 2.04905 -0.01072 0.00000 -0.01255 -0.01255 2.03649 R7 4.84509 0.01156 0.00000 -0.13835 -0.13862 4.70646 R8 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R9 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R10 2.59389 -0.00980 0.00000 0.00203 0.00203 2.59592 R11 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R12 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R13 2.61974 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R14 2.04905 -0.01072 0.00000 -0.01255 -0.01255 2.03649 R15 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 1.53127 0.01132 0.00000 0.05982 0.06223 1.59350 A2 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A3 2.08863 -0.00089 0.00000 -0.00509 -0.00451 2.08412 A4 1.70385 0.00242 0.00000 -0.02839 -0.03000 1.67385 A5 1.78123 -0.01414 0.00000 -0.04819 -0.04892 1.73231 A6 2.03374 0.00162 0.00000 0.00365 0.00257 2.03631 A7 2.16224 0.00817 0.00000 -0.02953 -0.03057 2.13167 A8 2.05335 -0.00482 0.00000 0.01020 0.00906 2.06240 A9 2.05847 -0.00447 0.00000 0.00844 0.00730 2.06577 A10 1.50791 0.01118 0.00000 0.06597 0.06820 1.57611 A11 2.10327 -0.00089 0.00000 0.01291 0.01348 2.11675 A12 2.08274 -0.00155 0.00000 0.00209 0.00311 2.08585 A13 1.82902 -0.00209 0.00000 -0.06532 -0.06755 1.76147 A14 1.89373 -0.01813 0.00000 -0.09859 -0.09988 1.79385 A15 1.95179 0.00691 0.00000 0.03807 0.03217 1.98396 A16 1.50790 0.01118 0.00000 0.06598 0.06820 1.57611 A17 1.89373 -0.01813 0.00000 -0.09859 -0.09988 1.79385 A18 1.82902 -0.00209 0.00000 -0.06532 -0.06755 1.76147 A19 2.08274 -0.00155 0.00000 0.00208 0.00311 2.08585 A20 2.10327 -0.00089 0.00000 0.01291 0.01348 2.11676 A21 1.95179 0.00691 0.00000 0.03807 0.03217 1.98396 A22 2.16224 0.00817 0.00000 -0.02953 -0.03057 2.13167 A23 2.05847 -0.00447 0.00000 0.00844 0.00730 2.06577 A24 2.05335 -0.00482 0.00000 0.01020 0.00906 2.06240 A25 1.53127 0.01132 0.00000 0.05982 0.06223 1.59350 A26 1.78123 -0.01414 0.00000 -0.04819 -0.04892 1.73231 A27 1.70385 0.00242 0.00000 -0.02839 -0.03000 1.67385 A28 2.08863 -0.00089 0.00000 -0.00509 -0.00451 2.08412 A29 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A30 2.03374 0.00162 0.00000 0.00365 0.00257 2.03631 D1 1.67331 -0.02032 0.00000 -0.12364 -0.12305 1.55026 D2 -1.32024 -0.01080 0.00000 -0.03682 -0.03673 -1.35697 D3 -2.90768 -0.01077 0.00000 -0.12073 -0.11989 -3.02758 D4 0.38195 -0.00125 0.00000 -0.03391 -0.03357 0.34838 D5 -0.11732 -0.01043 0.00000 -0.10197 -0.10198 -0.21930 D6 -3.11087 -0.00091 0.00000 -0.01515 -0.01566 -3.12652 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09222 -0.00053 0.00000 -0.00444 -0.00377 -2.09599 D9 2.10887 0.00085 0.00000 0.01395 0.01362 2.12249 D10 -2.10887 -0.00085 0.00000 -0.01395 -0.01362 -2.12249 D11 2.08210 -0.00138 0.00000 -0.01839 -0.01739 2.06471 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09222 0.00053 0.00000 0.00444 0.00377 2.09599 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08210 0.00138 0.00000 0.01839 0.01739 -2.06471 D16 -1.66091 0.02030 0.00000 0.12096 0.12027 -1.54064 D17 2.78857 0.01618 0.00000 0.15668 0.15624 2.94481 D18 0.24550 0.00558 0.00000 0.04524 0.04477 0.29027 D19 1.33223 0.01073 0.00000 0.03403 0.03392 1.36615 D20 -0.50147 0.00661 0.00000 0.06974 0.06988 -0.43158 D21 -3.04454 -0.00400 0.00000 -0.04170 -0.04159 -3.08613 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09038 0.00011 0.00000 0.01355 0.01130 2.10169 D24 -2.10538 -0.00191 0.00000 -0.02575 -0.02384 -2.12923 D25 2.10538 0.00191 0.00000 0.02575 0.02384 2.12923 D26 -2.08742 0.00202 0.00000 0.03930 0.03515 -2.05227 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09038 -0.00011 0.00000 -0.01355 -0.01130 -2.10169 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08742 -0.00202 0.00000 -0.03930 -0.03515 2.05227 D31 1.66091 -0.02030 0.00000 -0.12096 -0.12027 1.54064 D32 -1.33223 -0.01073 0.00000 -0.03403 -0.03392 -1.36615 D33 -0.24550 -0.00557 0.00000 -0.04524 -0.04477 -0.29027 D34 3.04454 0.00400 0.00000 0.04170 0.04159 3.08612 D35 -2.78857 -0.01618 0.00000 -0.15668 -0.15624 -2.94481 D36 0.50147 -0.00661 0.00000 -0.06974 -0.06988 0.43158 D37 -1.67331 0.02032 0.00000 0.12364 0.12305 -1.55026 D38 0.11732 0.01043 0.00000 0.10197 0.10198 0.21930 D39 2.90768 0.01077 0.00000 0.12073 0.11989 3.02758 D40 1.32024 0.01080 0.00000 0.03682 0.03673 1.35697 D41 3.11087 0.00091 0.00000 0.01515 0.01566 3.12652 D42 -0.38195 0.00125 0.00000 0.03391 0.03357 -0.34838 Item Value Threshold Converged? Maximum Force 0.020320 0.000450 NO RMS Force 0.008777 0.000300 NO Maximum Displacement 0.221177 0.001800 NO RMS Displacement 0.074669 0.001200 NO Predicted change in Energy=-2.510304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733410 1.513207 0.374028 2 6 0 -1.315499 0.262391 0.299473 3 6 0 -0.956569 -0.761965 1.141451 4 6 0 0.846117 -1.444410 -0.435714 5 6 0 0.497745 -0.424051 -1.286930 6 6 0 1.034425 0.843955 -1.172647 7 1 0 -1.094973 2.332540 -0.219258 8 1 0 -1.904448 0.026482 -0.571647 9 1 0 -0.366251 -0.555835 -1.917412 10 1 0 1.887930 1.000784 -0.537975 11 1 0 0.832833 1.602728 -1.905892 12 1 0 -0.130184 1.764784 1.227668 13 1 0 -1.533553 -1.668311 1.196116 14 1 0 -0.412448 -0.540828 2.043777 15 1 0 1.735004 -1.353792 0.164976 16 1 0 0.564291 -2.462495 -0.639283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.411461 1.373704 0.000000 4 C 3.449361 2.850658 2.490553 0.000000 5 C 2.833284 2.505141 2.850658 1.373704 0.000000 6 C 2.442406 2.833284 3.449360 2.411461 1.381639 7 H 1.074255 2.145514 3.383289 4.252062 3.357897 8 H 2.115652 1.077666 2.110647 3.122116 2.546595 9 H 3.109090 2.546595 3.122116 2.110647 1.077666 10 H 2.822366 3.392418 3.744186 2.659851 2.126900 11 H 2.767521 3.357897 4.252062 3.383289 2.145514 12 H 1.075115 2.126900 2.659851 3.744186 3.392418 13 H 3.382029 2.139890 1.075808 2.894103 3.440912 14 H 2.666484 2.122088 1.076643 2.923751 3.454808 15 H 3.788992 3.454809 2.923752 1.076643 2.122088 16 H 4.303143 3.440912 2.894103 1.075808 2.139890 6 7 8 9 10 6 C 0.000000 7 H 2.767521 0.000000 8 H 3.109090 2.469277 0.000000 9 H 2.115652 3.428917 2.125142 0.000000 10 H 1.075115 3.282204 3.915677 3.067123 0.000000 11 H 1.074255 2.663419 3.428917 2.469277 1.829415 12 H 2.822367 1.829415 3.067123 3.915678 2.788185 13 H 4.303143 4.266433 2.476868 3.506317 4.673081 14 H 3.788991 3.720674 3.064041 3.961487 3.785994 15 H 2.666484 4.663202 3.961487 3.064041 2.462023 16 H 3.382029 5.091359 3.506317 2.476868 3.708987 11 12 13 14 15 11 H 0.000000 12 H 3.282204 0.000000 13 H 5.091359 3.708987 0.000000 14 H 4.663201 2.462023 1.801838 0.000000 15 H 3.720674 3.785995 3.441749 2.966876 0.000000 16 H 4.266433 4.673082 2.898339 3.441748 1.801838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221204 1.206917 0.202396 2 6 0 -1.252571 -0.003037 -0.463904 3 6 0 -1.245276 -1.204425 0.202187 4 6 0 1.245278 -1.204423 0.202187 5 6 0 1.252571 -0.003036 -0.463904 6 6 0 1.221202 1.206918 0.202396 7 1 0 -1.331711 2.136486 -0.324588 8 1 0 -1.062571 -0.004695 -1.524688 9 1 0 1.062571 -0.004694 -1.524688 10 1 0 1.394091 1.230073 1.263266 11 1 0 1.331708 2.136487 -0.324588 12 1 0 -1.394094 1.230071 1.263266 13 1 0 -1.449168 -2.128305 -0.309903 14 1 0 -1.483437 -1.230303 1.251840 15 1 0 1.483439 -1.230301 1.251839 16 1 0 1.449171 -2.128303 -0.309903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804304 3.4218834 2.2631589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9192573133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001301 0.000000 0.000000 Ang= -0.15 deg. 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 canonical form, NReq=4724281. 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) = -231.568992759 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004883646 -0.012460035 -0.013932560 2 6 -0.009561541 0.014240925 0.025884033 3 6 -0.002234260 -0.001319207 -0.004180889 4 6 -0.004249212 -0.000556408 -0.002418067 5 6 0.029834280 -0.000673218 -0.008583274 6 6 -0.017948110 -0.003816539 0.006042916 7 1 0.002051517 -0.002207938 -0.000742175 8 1 -0.006106442 0.003313443 0.007933228 9 1 0.008878738 -0.002359522 -0.005177271 10 1 -0.001254438 0.000900110 -0.000661662 11 1 -0.001654243 -0.000805037 0.002499989 12 1 -0.000189526 0.000496976 -0.001593344 13 1 0.005223831 -0.001435321 -0.007886407 14 1 0.004451299 -0.000068016 -0.004185742 15 1 -0.004076907 0.003160525 0.003275583 16 1 -0.008048632 0.003589263 0.003725642 ------------------------------------------------------------------- Cartesian Forces: Max 0.029834280 RMS 0.008201076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013863776 RMS 0.005605338 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 --- -0.23365 0.00607 0.01448 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04486 0.05559 0.05718 Eigenvalues --- 0.05766 0.05969 0.06457 0.07317 0.07490 Eigenvalues --- 0.07737 0.07784 0.07873 0.08000 0.08429 Eigenvalues --- 0.08600 0.09664 0.12964 0.15516 0.15522 Eigenvalues --- 0.15721 0.17634 0.31966 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38603 0.39239 0.40635 Eigenvalues --- 0.41692 0.518541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.59373 -0.53502 -0.17126 -0.17126 0.16894 R13 D17 D35 D20 D36 1 0.16894 0.14490 -0.14490 0.14086 -0.14086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05415 0.16894 -0.00183 -0.23365 2 R2 -0.57696 -0.53502 0.00000 0.00607 3 R3 0.00406 -0.00499 -0.02752 0.01448 4 R4 0.00298 -0.00468 0.00000 0.01759 5 R5 -0.05429 -0.17126 0.00000 0.01944 6 R6 -0.00002 0.02158 0.01442 0.02306 7 R7 0.57699 0.59373 0.00000 0.03568 8 R8 -0.00412 -0.00587 0.00000 0.04486 9 R9 -0.00303 -0.00207 0.01294 0.05559 10 R10 -0.05429 -0.17126 0.00751 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05766 12 R12 -0.00412 -0.00587 0.00000 0.05969 13 R13 0.05415 0.16894 0.00095 0.06457 14 R14 -0.00002 0.02158 0.00298 0.07317 15 R15 0.00298 -0.00468 0.00000 0.07490 16 R16 0.00406 -0.00499 0.00000 0.07737 17 A1 0.11081 0.10457 0.00457 0.07784 18 A2 -0.02092 -0.01627 0.00000 0.07873 19 A3 -0.01084 -0.02110 -0.00086 0.08000 20 A4 0.03767 0.00149 -0.00146 0.08429 21 A5 0.00207 0.02382 0.00097 0.08600 22 A6 -0.01769 -0.00535 0.00000 0.09664 23 A7 -0.00004 -0.04962 0.00000 0.12964 24 A8 -0.00957 0.03099 0.00000 0.15516 25 A9 0.00956 0.01690 0.00748 0.15522 26 A10 -0.11026 -0.11044 0.00836 0.15721 27 A11 0.03025 0.02618 0.00000 0.17634 28 A12 0.01782 0.02539 0.00991 0.31966 29 A13 -0.03793 -0.02276 -0.00295 0.34422 30 A14 -0.00267 0.00863 0.00000 0.34437 31 A15 0.02310 0.00801 0.00000 0.34437 32 A16 -0.11026 -0.11044 -0.00070 0.34438 33 A17 -0.00267 0.00863 0.00000 0.34441 34 A18 -0.03793 -0.02276 0.00000 0.34441 35 A19 0.01782 0.02539 0.00015 0.34444 36 A20 0.03025 0.02618 -0.00314 0.34463 37 A21 0.02310 0.00801 0.00000 0.34598 38 A22 -0.00004 -0.04961 0.00000 0.38603 39 A23 0.00956 0.01690 0.00701 0.39239 40 A24 -0.00957 0.03099 0.00000 0.40635 41 A25 0.11081 0.10456 -0.00602 0.41692 42 A26 0.00207 0.02382 -0.03478 0.51854 43 A27 0.03767 0.00149 0.000001000.00000 44 A28 -0.01084 -0.02110 0.000001000.00000 45 A29 -0.02092 -0.01627 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.06060 0.06650 0.000001000.00000 48 D2 0.05962 0.07232 0.000001000.00000 49 D3 0.17086 0.13091 0.000001000.00000 50 D4 0.16988 0.13673 0.000001000.00000 51 D5 -0.00454 -0.01876 0.000001000.00000 52 D6 -0.00552 -0.01295 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01151 -0.00241 0.000001000.00000 55 D9 -0.00271 -0.00213 0.000001000.00000 56 D10 0.00271 0.00213 0.000001000.00000 57 D11 -0.00880 -0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01151 0.00241 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00880 0.00028 0.000001000.00000 62 D16 0.06157 0.05288 0.000001000.00000 63 D17 0.17077 0.14490 0.000001000.00000 64 D18 -0.00348 0.00201 0.000001000.00000 65 D19 0.06009 0.04884 0.000001000.00000 66 D20 0.16929 0.14086 0.000001000.00000 67 D21 -0.00496 -0.00203 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01127 -0.00191 0.000001000.00000 70 D24 -0.00078 0.00152 0.000001000.00000 71 D25 0.00078 -0.00152 0.000001000.00000 72 D26 -0.01049 -0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01127 0.00191 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01049 0.00343 0.000001000.00000 77 D31 -0.06157 -0.05288 0.000001000.00000 78 D32 -0.06009 -0.04884 0.000001000.00000 79 D33 0.00348 -0.00201 0.000001000.00000 80 D34 0.00496 0.00203 0.000001000.00000 81 D35 -0.17077 -0.14490 0.000001000.00000 82 D36 -0.16929 -0.14086 0.000001000.00000 83 D37 -0.06060 -0.06650 0.000001000.00000 84 D38 0.00454 0.01876 0.000001000.00000 85 D39 -0.17086 -0.13091 0.000001000.00000 86 D40 -0.05962 -0.07232 0.000001000.00000 87 D41 0.00552 0.01295 0.000001000.00000 88 D42 -0.16988 -0.13673 0.000001000.00000 RFO step: Lambda0=1.433253223D-05 Lambda=-2.82081089D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06560598 RMS(Int)= 0.00219056 Iteration 2 RMS(Cart)= 0.00300626 RMS(Int)= 0.00069309 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.01084 0.00000 -0.00436 -0.00436 2.60656 R2 4.61548 0.00120 0.00000 -0.15749 -0.15739 4.45809 R3 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00126 0.00000 -0.00132 -0.00132 2.03035 R5 2.59592 -0.00591 0.00000 -0.00375 -0.00376 2.59217 R6 2.03649 -0.00380 0.00000 -0.00100 -0.00100 2.03549 R7 4.70646 0.00085 0.00000 -0.16645 -0.16655 4.53992 R8 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59592 -0.00591 0.00000 -0.00375 -0.00376 2.59217 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61092 -0.01084 0.00000 -0.00436 -0.00436 2.60656 R14 2.03649 -0.00380 0.00000 -0.00100 -0.00100 2.03549 R15 2.03167 -0.00126 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 A1 1.59350 0.00750 0.00000 0.05634 0.05640 1.64990 A2 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11492 A3 2.08412 0.00013 0.00000 0.00019 0.00100 2.08511 A4 1.67385 0.00268 0.00000 -0.00113 -0.00131 1.67254 A5 1.73231 -0.00983 0.00000 -0.05004 -0.05019 1.68212 A6 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03445 A7 2.13167 0.00731 0.00000 -0.00457 -0.00503 2.12664 A8 2.06240 -0.00428 0.00000 -0.00211 -0.00256 2.05984 A9 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A10 1.57611 0.00752 0.00000 0.05834 0.05841 1.63451 A11 2.11675 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A12 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 A13 1.76147 -0.00072 0.00000 -0.03562 -0.03597 1.72550 A14 1.79385 -0.01237 0.00000 -0.08437 -0.08467 1.70917 A15 1.98396 0.00368 0.00000 0.02441 0.02150 2.00546 A16 1.57611 0.00752 0.00000 0.05834 0.05841 1.63451 A17 1.79385 -0.01237 0.00000 -0.08437 -0.08467 1.70918 A18 1.76147 -0.00072 0.00000 -0.03562 -0.03597 1.72550 A19 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 A20 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A21 1.98396 0.00368 0.00000 0.02441 0.02150 2.00546 A22 2.13167 0.00731 0.00000 -0.00457 -0.00503 2.12664 A23 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A24 2.06240 -0.00428 0.00000 -0.00211 -0.00256 2.05984 A25 1.59350 0.00750 0.00000 0.05634 0.05640 1.64990 A26 1.73231 -0.00983 0.00000 -0.05004 -0.05018 1.68212 A27 1.67385 0.00268 0.00000 -0.00113 -0.00131 1.67254 A28 2.08412 0.00013 0.00000 0.00019 0.00100 2.08511 A29 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11492 A30 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03445 D1 1.55026 -0.01386 0.00000 -0.10419 -0.10421 1.44604 D2 -1.35697 -0.00789 0.00000 -0.04902 -0.04901 -1.40598 D3 -3.02758 -0.00619 0.00000 -0.07095 -0.07094 -3.09852 D4 0.34838 -0.00021 0.00000 -0.01577 -0.01574 0.33264 D5 -0.21930 -0.00687 0.00000 -0.07902 -0.07912 -0.29842 D6 -3.12652 -0.00089 0.00000 -0.02385 -0.02392 3.13274 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09599 -0.00045 0.00000 -0.00550 -0.00468 -2.10066 D9 2.12249 0.00038 0.00000 0.00656 0.00700 2.12950 D10 -2.12249 -0.00038 0.00000 -0.00656 -0.00700 -2.12950 D11 2.06471 -0.00084 0.00000 -0.01206 -0.01168 2.05303 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09599 0.00045 0.00000 0.00550 0.00468 2.10066 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06471 0.00084 0.00000 0.01206 0.01168 -2.05303 D16 -1.54064 0.01376 0.00000 0.10311 0.10309 -1.43756 D17 2.94481 0.01006 0.00000 0.10874 0.10884 3.05365 D18 0.29027 0.00377 0.00000 0.03992 0.03981 0.33008 D19 1.36615 0.00776 0.00000 0.04812 0.04814 1.41429 D20 -0.43158 0.00406 0.00000 0.05376 0.05389 -0.37769 D21 -3.08613 -0.00223 0.00000 -0.01507 -0.01514 -3.10126 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10169 -0.00012 0.00000 0.00636 0.00479 2.10648 D24 -2.12923 -0.00056 0.00000 -0.00839 -0.00765 -2.13687 D25 2.12923 0.00056 0.00000 0.00839 0.00765 2.13687 D26 -2.05227 0.00045 0.00000 0.01475 0.01244 -2.03984 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10169 0.00012 0.00000 -0.00636 -0.00479 -2.10648 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05227 -0.00045 0.00000 -0.01475 -0.01244 2.03984 D31 1.54064 -0.01376 0.00000 -0.10311 -0.10309 1.43756 D32 -1.36615 -0.00776 0.00000 -0.04812 -0.04814 -1.41429 D33 -0.29027 -0.00377 0.00000 -0.03992 -0.03981 -0.33008 D34 3.08612 0.00223 0.00000 0.01507 0.01514 3.10126 D35 -2.94481 -0.01006 0.00000 -0.10874 -0.10884 -3.05365 D36 0.43158 -0.00406 0.00000 -0.05376 -0.05389 0.37769 D37 -1.55026 0.01386 0.00000 0.10419 0.10422 -1.44604 D38 0.21930 0.00687 0.00000 0.07902 0.07912 0.29842 D39 3.02758 0.00619 0.00000 0.07095 0.07094 3.09852 D40 1.35697 0.00789 0.00000 0.04902 0.04901 1.40598 D41 3.12652 0.00089 0.00000 0.02385 0.02392 -3.13274 D42 -0.34838 0.00021 0.00000 0.01577 0.01574 -0.33264 Item Value Threshold Converged? Maximum Force 0.013864 0.000450 NO RMS Force 0.005605 0.000300 NO Maximum Displacement 0.196502 0.001800 NO RMS Displacement 0.065677 0.001200 NO Predicted change in Energy=-1.476223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705923 1.498351 0.346113 2 6 0 -1.340538 0.273901 0.322692 3 6 0 -0.926984 -0.770838 1.109518 4 6 0 0.811909 -1.429133 -0.411836 5 6 0 0.524793 -0.432260 -1.309282 6 6 0 1.001628 0.851921 -1.147820 7 1 0 -1.062210 2.319849 -0.244543 8 1 0 -1.990334 0.056548 -0.508420 9 1 0 -0.292258 -0.586295 -1.994063 10 1 0 1.821396 1.030868 -0.476755 11 1 0 0.803055 1.613713 -1.876459 12 1 0 -0.058949 1.742712 1.168355 13 1 0 -1.474791 -1.693438 1.143813 14 1 0 -0.308464 -0.579379 1.967822 15 1 0 1.645113 -1.318947 0.258642 16 1 0 0.503568 -2.442388 -0.587049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379334 0.000000 3 C 2.404345 1.371715 0.000000 4 C 3.383558 2.841282 2.402420 0.000000 5 C 2.825288 2.577103 2.841282 1.371715 0.000000 6 C 2.359118 2.825288 3.383558 2.404345 1.379334 7 H 1.072694 2.141290 3.376998 4.194661 3.350575 8 H 2.111572 1.077137 2.105470 3.173192 2.684432 9 H 3.161217 2.684433 3.173192 2.105470 1.077137 10 H 2.698702 3.348125 3.649109 2.659865 2.124858 11 H 2.688894 3.350575 4.194661 3.376998 2.141290 12 H 1.074416 2.124858 2.659865 3.649110 3.348125 13 H 3.378609 2.136045 1.073526 2.778291 3.406843 14 H 2.665498 2.121254 1.075133 2.764072 3.384579 15 H 3.670448 3.384579 2.764072 1.075133 2.121254 16 H 4.226474 3.406843 2.778291 1.073526 2.136045 6 7 8 9 10 6 C 0.000000 7 H 2.688894 0.000000 8 H 3.161216 2.460402 0.000000 9 H 2.111572 3.478408 2.346028 0.000000 10 H 1.074416 3.167109 3.934411 3.063490 0.000000 11 H 1.072694 2.577013 3.478408 2.460402 1.826445 12 H 2.698703 1.826445 3.063490 3.934411 2.597846 13 H 4.226474 4.266641 2.461322 3.531348 4.573066 14 H 3.670448 3.724005 3.060207 3.961924 3.620104 15 H 2.665498 4.563292 3.961925 3.060207 2.468505 16 H 3.378609 5.024726 3.531347 2.461323 3.716496 11 12 13 14 15 11 H 0.000000 12 H 3.167110 0.000000 13 H 5.024726 3.716495 0.000000 14 H 4.563291 2.468504 1.811198 0.000000 15 H 3.724005 3.620105 3.264593 2.699022 0.000000 16 H 4.266641 4.573066 2.733261 3.264593 1.811198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179559 1.203315 0.200417 2 6 0 -1.288551 -0.002013 -0.461298 3 6 0 -1.201210 -1.200932 0.199434 4 6 0 1.201210 -1.200932 0.199434 5 6 0 1.288551 -0.002013 -0.461298 6 6 0 1.179559 1.203316 0.200417 7 1 0 -1.288507 2.134647 -0.320566 8 1 0 -1.173014 -0.003608 -1.532219 9 1 0 1.173014 -0.003607 -1.532219 10 1 0 1.298923 1.232993 1.267770 11 1 0 1.288506 2.134648 -0.320566 12 1 0 -1.298923 1.232993 1.267770 13 1 0 -1.366630 -2.131265 -0.310051 14 1 0 -1.349511 -1.234990 1.263745 15 1 0 1.349511 -1.234989 1.263745 16 1 0 1.366631 -2.131265 -0.310051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940547 3.5233226 2.3111345 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2603999195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000000 0.000000 Ang= -0.02 deg. 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 canonical form, NReq=4724313. 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) = -231.583880195 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007172189 -0.008552560 -0.013903291 2 6 -0.005238099 0.008763562 0.018839666 3 6 0.001270261 -0.003040257 -0.006104754 4 6 -0.006863033 0.000038777 0.001011011 5 6 0.020997240 -0.001168408 -0.004113561 6 6 -0.016480718 0.000401779 0.006790601 7 1 0.000095757 -0.000625882 0.000272819 8 1 -0.004807651 0.002602890 0.005876167 9 1 0.006649062 -0.001734298 -0.004147284 10 1 -0.000192367 0.000749221 -0.000932997 11 1 -0.000002748 -0.000588590 0.000359004 12 1 -0.000548895 0.000884200 -0.000621072 13 1 0.002251627 -0.000748590 -0.004239970 14 1 0.002120424 -0.000159988 -0.002145490 15 1 -0.002131639 0.001449723 0.001574635 16 1 -0.004291410 0.001728421 0.001484517 ------------------------------------------------------------------- Cartesian Forces: Max 0.020997240 RMS 0.006205770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010135870 RMS 0.003808005 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 --- -0.23322 0.00599 0.01387 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04733 0.05512 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07447 Eigenvalues --- 0.07736 0.07892 0.07897 0.07943 0.08679 Eigenvalues --- 0.08850 0.09238 0.13628 0.15304 0.15342 Eigenvalues --- 0.15683 0.17994 0.31803 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38560 0.39136 0.40600 Eigenvalues --- 0.41686 0.515451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.59503 -0.53986 -0.17094 -0.17094 0.16866 R13 D17 D35 D20 D36 1 0.16866 0.14381 -0.14381 0.14061 -0.14061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05440 0.16866 -0.00019 -0.23322 2 R2 -0.57739 -0.53986 0.00000 0.00599 3 R3 0.00422 -0.00501 -0.02279 0.01387 4 R4 0.00312 -0.00471 0.00000 0.01690 5 R5 -0.05388 -0.17094 0.00000 0.01963 6 R6 0.00009 0.02162 0.00958 0.02306 7 R7 0.57831 0.59503 0.00000 0.03711 8 R8 -0.00397 -0.00588 0.00000 0.04733 9 R9 -0.00290 -0.00209 -0.00370 0.05512 10 R10 -0.05388 -0.17094 0.00000 0.05782 11 R11 -0.00290 -0.00209 -0.00929 0.05889 12 R12 -0.00397 -0.00588 0.00000 0.06096 13 R13 0.05440 0.16866 0.00086 0.06579 14 R14 0.00009 0.02162 0.00221 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07447 16 R16 0.00422 -0.00501 0.00000 0.07736 17 A1 0.10925 0.10494 -0.00081 0.07892 18 A2 -0.02422 -0.01859 0.00000 0.07897 19 A3 -0.00976 -0.02010 -0.00058 0.07943 20 A4 0.03911 0.00234 -0.00062 0.08679 21 A5 0.00280 0.02276 0.00042 0.08850 22 A6 -0.01695 -0.00514 0.00000 0.09238 23 A7 0.00020 -0.04821 0.00000 0.13628 24 A8 -0.00925 0.02994 0.00000 0.15304 25 A9 0.00926 0.01611 0.00285 0.15342 26 A10 -0.11065 -0.10459 -0.00690 0.15683 27 A11 0.02913 0.02394 0.00000 0.17994 28 A12 0.01264 0.02080 0.00758 0.31803 29 A13 -0.03813 -0.02621 -0.00095 0.34424 30 A14 -0.00106 0.00749 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11066 -0.10459 -0.00026 0.34438 33 A17 -0.00106 0.00749 0.00000 0.34441 34 A18 -0.03813 -0.02621 0.00000 0.34441 35 A19 0.01264 0.02080 -0.00014 0.34444 36 A20 0.02913 0.02394 -0.00124 0.34465 37 A21 0.01950 0.00612 0.00000 0.34598 38 A22 0.00020 -0.04821 0.00000 0.38560 39 A23 0.00926 0.01611 0.00655 0.39136 40 A24 -0.00925 0.02994 0.00000 0.40600 41 A25 0.10925 0.10494 -0.00216 0.41686 42 A26 0.00280 0.02277 -0.01986 0.51545 43 A27 0.03911 0.00234 0.000001000.00000 44 A28 -0.00976 -0.02010 0.000001000.00000 45 A29 -0.02422 -0.01859 0.000001000.00000 46 A30 -0.01695 -0.00514 0.000001000.00000 47 D1 0.06192 0.06510 0.000001000.00000 48 D2 0.05961 0.07049 0.000001000.00000 49 D3 0.17226 0.13027 0.000001000.00000 50 D4 0.16995 0.13566 0.000001000.00000 51 D5 -0.00378 -0.01942 0.000001000.00000 52 D6 -0.00609 -0.01403 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00973 -0.00158 0.000001000.00000 55 D9 0.00007 -0.00071 0.000001000.00000 56 D10 -0.00007 0.00071 0.000001000.00000 57 D11 -0.00980 -0.00087 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00973 0.00158 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00980 0.00087 0.000001000.00000 62 D16 0.05935 0.05094 0.000001000.00000 63 D17 0.16919 0.14381 0.000001000.00000 64 D18 -0.00544 0.00118 0.000001000.00000 65 D19 0.05872 0.04773 0.000001000.00000 66 D20 0.16856 0.14061 0.000001000.00000 67 D21 -0.00607 -0.00203 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00936 0.00153 0.000001000.00000 70 D24 0.00167 0.00356 0.000001000.00000 71 D25 -0.00167 -0.00356 0.000001000.00000 72 D26 -0.01104 -0.00203 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00936 -0.00153 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01104 0.00203 0.000001000.00000 77 D31 -0.05935 -0.05094 0.000001000.00000 78 D32 -0.05872 -0.04773 0.000001000.00000 79 D33 0.00544 -0.00118 0.000001000.00000 80 D34 0.00607 0.00203 0.000001000.00000 81 D35 -0.16919 -0.14381 0.000001000.00000 82 D36 -0.16856 -0.14061 0.000001000.00000 83 D37 -0.06192 -0.06510 0.000001000.00000 84 D38 0.00378 0.01942 0.000001000.00000 85 D39 -0.17226 -0.13027 0.000001000.00000 86 D40 -0.05961 -0.07049 0.000001000.00000 87 D41 0.00609 0.01403 0.000001000.00000 88 D42 -0.16995 -0.13566 0.000001000.00000 RFO step: Lambda0=1.590467989D-07 Lambda=-2.01064173D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06182369 RMS(Int)= 0.00195142 Iteration 2 RMS(Cart)= 0.00281194 RMS(Int)= 0.00046512 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60656 -0.00467 0.00000 0.00125 0.00125 2.60782 R2 4.45809 -0.00200 0.00000 -0.16960 -0.16958 4.28851 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R5 2.59217 -0.00253 0.00000 0.00121 0.00120 2.59337 R6 2.03549 -0.00216 0.00000 0.00044 0.00044 2.03593 R7 4.53992 -0.00120 0.00000 -0.17754 -0.17757 4.36234 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R10 2.59217 -0.00253 0.00000 0.00121 0.00120 2.59337 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60656 -0.00467 0.00000 0.00125 0.00125 2.60782 R14 2.03549 -0.00216 0.00000 0.00044 0.00044 2.03593 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.64990 0.00525 0.00000 0.05468 0.05424 1.70413 A2 2.11492 -0.00089 0.00000 -0.00374 -0.00487 2.11005 A3 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A4 1.67254 0.00306 0.00000 0.01766 0.01773 1.69027 A5 1.68212 -0.00684 0.00000 -0.04610 -0.04600 1.63612 A6 2.03445 0.00007 0.00000 -0.00523 -0.00520 2.02925 A7 2.12664 0.00478 0.00000 -0.00280 -0.00318 2.12346 A8 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A9 2.06097 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A10 1.63451 0.00504 0.00000 0.05646 0.05602 1.69053 A11 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A12 2.08948 0.00000 0.00000 0.00131 0.00246 2.09194 A13 1.72550 0.00079 0.00000 -0.01088 -0.01086 1.71464 A14 1.70917 -0.00845 0.00000 -0.07363 -0.07357 1.63561 A15 2.00546 0.00171 0.00000 0.01135 0.01016 2.01562 A16 1.63451 0.00504 0.00000 0.05646 0.05602 1.69053 A17 1.70918 -0.00845 0.00000 -0.07363 -0.07357 1.63561 A18 1.72550 0.00079 0.00000 -0.01088 -0.01086 1.71464 A19 2.08948 0.00000 0.00000 0.00131 0.00246 2.09194 A20 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A21 2.00546 0.00171 0.00000 0.01135 0.01016 2.01562 A22 2.12664 0.00478 0.00000 -0.00280 -0.00318 2.12346 A23 2.06097 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A24 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A25 1.64990 0.00525 0.00000 0.05468 0.05424 1.70413 A26 1.68212 -0.00684 0.00000 -0.04610 -0.04600 1.63612 A27 1.67254 0.00306 0.00000 0.01766 0.01773 1.69027 A28 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A29 2.11492 -0.00089 0.00000 -0.00374 -0.00487 2.11005 A30 2.03445 0.00007 0.00000 -0.00523 -0.00520 2.02925 D1 1.44604 -0.01008 0.00000 -0.10140 -0.10150 1.34454 D2 -1.40598 -0.00619 0.00000 -0.05995 -0.05998 -1.46596 D3 -3.09852 -0.00332 0.00000 -0.04691 -0.04709 3.13758 D4 0.33264 0.00056 0.00000 -0.00546 -0.00557 0.32707 D5 -0.29842 -0.00526 0.00000 -0.07986 -0.07991 -0.37833 D6 3.13274 -0.00137 0.00000 -0.03841 -0.03839 3.09435 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10066 -0.00010 0.00000 -0.00192 -0.00111 -2.10177 D9 2.12950 0.00047 0.00000 0.00826 0.00926 2.13876 D10 -2.12950 -0.00047 0.00000 -0.00826 -0.00926 -2.13876 D11 2.05303 -0.00057 0.00000 -0.01018 -0.01037 2.04266 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10066 0.00010 0.00000 0.00192 0.00111 2.10177 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05303 0.00057 0.00000 0.01018 0.01037 -2.04266 D16 -1.43756 0.01014 0.00000 0.10033 0.10041 -1.33715 D17 3.05365 0.00615 0.00000 0.07790 0.07805 3.13169 D18 0.33008 0.00329 0.00000 0.04835 0.04836 0.37843 D19 1.41429 0.00618 0.00000 0.05862 0.05860 1.47289 D20 -0.37769 0.00220 0.00000 0.03619 0.03624 -0.34146 D21 -3.10126 -0.00067 0.00000 0.00664 0.00655 -3.09471 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10648 -0.00032 0.00000 0.00107 -0.00012 2.10636 D24 -2.13687 -0.00042 0.00000 -0.00777 -0.00787 -2.14474 D25 2.13687 0.00042 0.00000 0.00777 0.00787 2.14474 D26 -2.03984 0.00011 0.00000 0.00884 0.00775 -2.03208 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10648 0.00032 0.00000 -0.00107 0.00012 -2.10636 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03984 -0.00011 0.00000 -0.00884 -0.00775 2.03208 D31 1.43756 -0.01014 0.00000 -0.10033 -0.10041 1.33715 D32 -1.41429 -0.00618 0.00000 -0.05862 -0.05860 -1.47289 D33 -0.33008 -0.00329 0.00000 -0.04835 -0.04836 -0.37843 D34 3.10126 0.00067 0.00000 -0.00664 -0.00655 3.09471 D35 -3.05365 -0.00615 0.00000 -0.07790 -0.07805 -3.13169 D36 0.37769 -0.00220 0.00000 -0.03619 -0.03624 0.34145 D37 -1.44604 0.01008 0.00000 0.10140 0.10150 -1.34454 D38 0.29842 0.00526 0.00000 0.07986 0.07991 0.37833 D39 3.09852 0.00332 0.00000 0.04691 0.04709 -3.13758 D40 1.40598 0.00619 0.00000 0.05995 0.05998 1.46596 D41 -3.13274 0.00137 0.00000 0.03841 0.03839 -3.09435 D42 -0.33264 -0.00056 0.00000 0.00546 0.00557 -0.32707 Item Value Threshold Converged? Maximum Force 0.010136 0.000450 NO RMS Force 0.003808 0.000300 NO Maximum Displacement 0.174635 0.001800 NO RMS Displacement 0.061745 0.001200 NO Predicted change in Energy=-1.025683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676467 1.484725 0.314825 2 6 0 -1.355541 0.283831 0.347988 3 6 0 -0.895537 -0.784029 1.076976 4 6 0 0.775342 -1.416576 -0.384873 5 6 0 0.552639 -0.438551 -1.321474 6 6 0 0.966133 0.862884 -1.122282 7 1 0 -1.045257 2.310146 -0.262015 8 1 0 -2.069632 0.089552 -0.434988 9 1 0 -0.208060 -0.615186 -2.063673 10 1 0 1.753684 1.065782 -0.420634 11 1 0 0.782378 1.618256 -1.861010 12 1 0 0.009584 1.726048 1.105275 13 1 0 -1.435627 -1.710541 1.103404 14 1 0 -0.216051 -0.621556 1.893198 15 1 0 1.555556 -1.292236 0.343223 16 1 0 0.457868 -2.427364 -0.553211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379996 0.000000 3 C 2.403354 1.372352 0.000000 4 C 3.318866 2.822965 2.308453 0.000000 5 C 2.808410 2.636303 2.822965 1.372352 0.000000 6 C 2.269382 2.808410 3.318866 2.403354 1.379996 7 H 1.072414 2.138769 3.374794 4.149474 3.351278 8 H 2.109417 1.077368 2.104204 3.219443 2.817988 9 H 3.207224 2.817988 3.219443 2.104204 1.077368 10 H 2.573334 3.296894 3.561321 2.668432 2.125333 11 H 2.623035 3.351278 4.149474 3.374794 2.138769 12 H 1.074111 2.125333 2.668432 3.561321 3.296894 13 H 3.377560 2.134148 1.072763 2.681374 3.383961 14 H 2.672015 2.122696 1.074392 2.608548 3.310361 15 H 3.562898 3.310362 2.608548 1.074392 2.122696 16 H 4.164690 3.383961 2.681374 1.072763 2.134148 6 7 8 9 10 6 C 0.000000 7 H 2.623035 0.000000 8 H 3.207224 2.451592 0.000000 9 H 2.109417 3.536162 2.571911 0.000000 10 H 1.074111 3.067194 3.946008 3.061645 0.000000 11 H 1.072414 2.525024 3.536162 2.451592 1.823004 12 H 2.573334 1.823004 3.061645 3.946008 2.409614 13 H 4.164690 4.264116 2.451315 3.568908 4.494704 14 H 3.562898 3.731944 3.059720 3.956885 3.475743 15 H 2.672015 4.484161 3.956885 3.059720 2.486560 16 H 3.377560 4.978773 3.568907 2.451315 3.728107 11 12 13 14 15 11 H 0.000000 12 H 3.067194 0.000000 13 H 4.978773 3.728107 0.000000 14 H 4.484161 2.486559 1.815772 0.000000 15 H 3.731944 3.475743 3.114487 2.447616 0.000000 16 H 4.264116 4.494704 2.616015 3.114487 1.815772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134691 1.202660 0.196096 2 6 0 -1.318151 -0.001675 -0.452216 3 6 0 -1.154227 -1.200615 0.195104 4 6 0 1.154226 -1.200615 0.195104 5 6 0 1.318151 -0.001676 -0.452216 6 6 0 1.134691 1.202660 0.196096 7 1 0 -1.262512 2.132448 -0.322774 8 1 0 -1.285955 -0.001685 -1.529103 9 1 0 1.285955 -0.001685 -1.529103 10 1 0 1.204807 1.242463 1.267176 11 1 0 1.262512 2.132448 -0.322774 12 1 0 -1.204807 1.242464 1.267176 13 1 0 -1.308008 -2.131419 -0.315558 14 1 0 -1.223808 -1.244023 1.266361 15 1 0 1.223808 -1.244023 1.266361 16 1 0 1.308007 -2.131419 -0.315558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045350 3.6398845 2.3574328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6208315572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000000 0.000000 Ang= -0.01 deg. 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 canonical form, NReq=4724530. 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) = -231.593941647 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007661747 -0.006144066 -0.012623574 2 6 -0.003038196 0.004663653 0.014095167 3 6 0.001715822 -0.002198224 -0.006844294 4 6 -0.007228262 0.001187742 0.000980857 5 6 0.014916421 -0.002133461 -0.001613288 6 6 -0.014375616 0.002198657 0.006656876 7 1 -0.000816450 0.000165377 0.001038082 8 1 -0.003394237 0.001946277 0.004888024 9 1 0.005415198 -0.001388725 -0.002819329 10 1 0.000922526 0.000234781 -0.001583313 11 1 0.001056251 -0.000543572 -0.000600339 12 1 -0.001402412 0.001114941 0.000450769 13 1 0.000456683 -0.000157981 -0.001628289 14 1 -0.000065045 0.000186820 -0.000353948 15 1 -0.000247264 0.000255804 -0.000194524 16 1 -0.001577166 0.000611979 0.000151121 ------------------------------------------------------------------- Cartesian Forces: Max 0.014916421 RMS 0.004947712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007115525 RMS 0.002555431 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 --- -0.23279 0.00594 0.01527 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06216 0.06547 0.06887 0.07114 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08861 Eigenvalues --- 0.08962 0.09105 0.14360 0.15133 0.15166 Eigenvalues --- 0.15781 0.18398 0.31641 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38503 0.39040 0.40581 Eigenvalues --- 0.41655 0.513901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58914 -0.55174 -0.17030 -0.17030 0.16836 R13 D17 D35 D20 D36 1 0.16836 0.14521 -0.14521 0.14122 -0.14122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05440 0.16836 0.00236 -0.23279 2 R2 -0.57737 -0.55174 0.00000 0.00594 3 R3 0.00432 -0.00503 -0.01610 0.01527 4 R4 0.00322 -0.00472 0.00000 0.01604 5 R5 -0.05350 -0.17030 0.00000 0.01977 6 R6 0.00016 0.02175 0.00608 0.02300 7 R7 0.58100 0.58914 0.00000 0.03835 8 R8 -0.00387 -0.00594 0.00000 0.04981 9 R9 -0.00280 -0.00214 -0.00118 0.05382 10 R10 -0.05350 -0.17030 0.00000 0.05814 11 R11 -0.00280 -0.00214 0.00000 0.06170 12 R12 -0.00387 -0.00594 -0.00518 0.06216 13 R13 0.05440 0.16836 -0.00042 0.06547 14 R14 0.00016 0.02175 0.00139 0.06887 15 R15 0.00322 -0.00472 0.00000 0.07114 16 R16 0.00432 -0.00503 0.00000 0.07923 17 A1 0.10798 0.10716 -0.00024 0.07997 18 A2 -0.02941 -0.02258 0.00000 0.08015 19 A3 -0.00962 -0.01990 0.00015 0.08059 20 A4 0.04057 0.00404 0.00000 0.08861 21 A5 0.00327 0.02010 0.00033 0.08962 22 A6 -0.01701 -0.00601 -0.00013 0.09105 23 A7 0.00035 -0.04670 0.00000 0.14360 24 A8 -0.00861 0.02897 0.00000 0.15133 25 A9 0.00877 0.01484 0.00118 0.15166 26 A10 -0.11126 -0.09738 -0.00550 0.15781 27 A11 0.03073 0.02381 0.00000 0.18398 28 A12 0.00904 0.01812 0.00497 0.31641 29 A13 -0.03871 -0.03025 -0.00031 0.34425 30 A14 0.00079 0.00407 0.00000 0.34437 31 A15 0.01720 0.00543 0.00000 0.34437 32 A16 -0.11126 -0.09738 -0.00012 0.34438 33 A17 0.00079 0.00407 0.00000 0.34441 34 A18 -0.03871 -0.03025 0.00000 0.34441 35 A19 0.00904 0.01812 -0.00021 0.34444 36 A20 0.03073 0.02381 -0.00036 0.34466 37 A21 0.01720 0.00543 0.00000 0.34598 38 A22 0.00035 -0.04670 0.00000 0.38503 39 A23 0.00877 0.01484 0.00484 0.39040 40 A24 -0.00861 0.02897 0.00000 0.40581 41 A25 0.10798 0.10716 0.00024 0.41655 42 A26 0.00327 0.02010 -0.01274 0.51390 43 A27 0.04057 0.00404 0.000001000.00000 44 A28 -0.00962 -0.01990 0.000001000.00000 45 A29 -0.02941 -0.02258 0.000001000.00000 46 A30 -0.01701 -0.00601 0.000001000.00000 47 D1 0.06260 0.05954 0.000001000.00000 48 D2 0.05926 0.06607 0.000001000.00000 49 D3 0.17266 0.12721 0.000001000.00000 50 D4 0.16932 0.13374 0.000001000.00000 51 D5 -0.00306 -0.02304 0.000001000.00000 52 D6 -0.00640 -0.01652 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00751 -0.00016 0.000001000.00000 55 D9 0.00376 0.00202 0.000001000.00000 56 D10 -0.00376 -0.00202 0.000001000.00000 57 D11 -0.01127 -0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00751 0.00016 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 0.00218 0.000001000.00000 62 D16 0.05655 0.05204 0.000001000.00000 63 D17 0.16702 0.14521 0.000001000.00000 64 D18 -0.00717 0.00231 0.000001000.00000 65 D19 0.05674 0.04804 0.000001000.00000 66 D20 0.16721 0.14122 0.000001000.00000 67 D21 -0.00698 -0.00168 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00700 0.00487 0.000001000.00000 70 D24 0.00512 0.00682 0.000001000.00000 71 D25 -0.00512 -0.00682 0.000001000.00000 72 D26 -0.01212 -0.00196 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00700 -0.00487 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01212 0.00196 0.000001000.00000 77 D31 -0.05655 -0.05204 0.000001000.00000 78 D32 -0.05674 -0.04804 0.000001000.00000 79 D33 0.00717 -0.00231 0.000001000.00000 80 D34 0.00699 0.00168 0.000001000.00000 81 D35 -0.16702 -0.14521 0.000001000.00000 82 D36 -0.16721 -0.14122 0.000001000.00000 83 D37 -0.06260 -0.05954 0.000001000.00000 84 D38 0.00306 0.02304 0.000001000.00000 85 D39 -0.17266 -0.12721 0.000001000.00000 86 D40 -0.05926 -0.06607 0.000001000.00000 87 D41 0.00640 0.01652 0.000001000.00000 88 D42 -0.16932 -0.13374 0.000001000.00000 RFO step: Lambda0=2.395573501D-05 Lambda=-1.17122461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05809899 RMS(Int)= 0.00208258 Iteration 2 RMS(Cart)= 0.00298038 RMS(Int)= 0.00051856 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00051854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60782 -0.00157 0.00000 0.00195 0.00195 2.60977 R2 4.28851 -0.00213 0.00000 -0.16758 -0.16757 4.12094 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R5 2.59337 -0.00222 0.00000 0.00366 0.00366 2.59703 R6 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R7 4.36234 0.00059 0.00000 -0.18980 -0.18981 4.17253 R8 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02704 R9 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R10 2.59337 -0.00222 0.00000 0.00366 0.00366 2.59703 R11 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02704 R13 2.60782 -0.00157 0.00000 0.00195 0.00195 2.60977 R14 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R15 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 A1 1.70413 0.00362 0.00000 0.05577 0.05519 1.75932 A2 2.11005 -0.00088 0.00000 -0.00674 -0.00868 2.10137 A3 2.08533 -0.00001 0.00000 -0.00437 -0.00421 2.08112 A4 1.69027 0.00283 0.00000 0.03147 0.03153 1.72180 A5 1.63612 -0.00392 0.00000 -0.03252 -0.03221 1.60391 A6 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 A7 2.12346 0.00253 0.00000 -0.00876 -0.00917 2.11429 A8 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69053 0.00312 0.00000 0.06023 0.05963 1.75016 A11 2.11341 -0.00065 0.00000 -0.00491 -0.00589 2.10752 A12 2.09194 -0.00013 0.00000 -0.00434 -0.00338 2.08856 A13 1.71464 0.00167 0.00000 0.01105 0.01106 1.72570 A14 1.63561 -0.00481 0.00000 -0.05618 -0.05585 1.57976 A15 2.01562 0.00071 0.00000 0.00226 0.00213 2.01774 A16 1.69053 0.00312 0.00000 0.06023 0.05963 1.75016 A17 1.63561 -0.00481 0.00000 -0.05618 -0.05585 1.57976 A18 1.71464 0.00167 0.00000 0.01105 0.01106 1.72570 A19 2.09194 -0.00013 0.00000 -0.00434 -0.00338 2.08856 A20 2.11341 -0.00065 0.00000 -0.00491 -0.00589 2.10752 A21 2.01562 0.00071 0.00000 0.00226 0.00213 2.01774 A22 2.12346 0.00253 0.00000 -0.00876 -0.00917 2.11429 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70413 0.00362 0.00000 0.05577 0.05519 1.75932 A26 1.63612 -0.00392 0.00000 -0.03252 -0.03221 1.60391 A27 1.69027 0.00283 0.00000 0.03147 0.03153 1.72180 A28 2.08533 -0.00001 0.00000 -0.00437 -0.00421 2.08112 A29 2.11005 -0.00088 0.00000 -0.00674 -0.00868 2.10137 A30 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 D1 1.34454 -0.00688 0.00000 -0.10731 -0.10737 1.23717 D2 -1.46596 -0.00440 0.00000 -0.06935 -0.06934 -1.53530 D3 3.13758 -0.00140 0.00000 -0.03558 -0.03591 3.10166 D4 0.32707 0.00108 0.00000 0.00238 0.00212 0.32919 D5 -0.37833 -0.00444 0.00000 -0.10133 -0.10124 -0.47957 D6 3.09435 -0.00196 0.00000 -0.06337 -0.06321 3.03114 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10177 0.00021 0.00000 0.00215 0.00290 -2.09887 D9 2.13876 0.00059 0.00000 0.01316 0.01454 2.15330 D10 -2.13876 -0.00059 0.00000 -0.01316 -0.01454 -2.15330 D11 2.04266 -0.00038 0.00000 -0.01101 -0.01163 2.03102 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10177 -0.00021 0.00000 -0.00215 -0.00290 2.09887 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04266 0.00038 0.00000 0.01101 0.01163 -2.03102 D16 -1.33715 0.00712 0.00000 0.10478 0.10486 -1.23229 D17 3.13169 0.00326 0.00000 0.05364 0.05383 -3.09766 D18 0.37843 0.00332 0.00000 0.07409 0.07407 0.45250 D19 1.47289 0.00461 0.00000 0.06647 0.06645 1.53934 D20 -0.34146 0.00075 0.00000 0.01533 0.01542 -0.32603 D21 -3.09471 0.00082 0.00000 0.03578 0.03566 -3.05906 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10636 -0.00053 0.00000 -0.00560 -0.00659 2.09977 D24 -2.14474 -0.00050 0.00000 -0.01260 -0.01354 -2.15828 D25 2.14474 0.00050 0.00000 0.01260 0.01354 2.15828 D26 -2.03208 -0.00003 0.00000 0.00700 0.00695 -2.02514 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10636 0.00053 0.00000 0.00560 0.00659 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03208 0.00003 0.00000 -0.00700 -0.00695 2.02514 D31 1.33715 -0.00712 0.00000 -0.10478 -0.10486 1.23229 D32 -1.47289 -0.00461 0.00000 -0.06647 -0.06645 -1.53934 D33 -0.37843 -0.00332 0.00000 -0.07409 -0.07407 -0.45250 D34 3.09471 -0.00082 0.00000 -0.03577 -0.03566 3.05906 D35 -3.13169 -0.00326 0.00000 -0.05364 -0.05383 3.09766 D36 0.34145 -0.00075 0.00000 -0.01533 -0.01542 0.32603 D37 -1.34454 0.00688 0.00000 0.10731 0.10737 -1.23717 D38 0.37833 0.00444 0.00000 0.10133 0.10124 0.47957 D39 -3.13758 0.00140 0.00000 0.03558 0.03591 -3.10166 D40 1.46596 0.00440 0.00000 0.06935 0.06934 1.53530 D41 -3.09435 0.00196 0.00000 0.06337 0.06321 -3.03114 D42 -0.32707 -0.00108 0.00000 -0.00238 -0.00212 -0.32919 Item Value Threshold Converged? Maximum Force 0.007116 0.000450 NO RMS Force 0.002555 0.000300 NO Maximum Displacement 0.188047 0.001800 NO RMS Displacement 0.057921 0.001200 NO Predicted change in Energy=-6.583233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648947 1.469246 0.282963 2 6 0 -1.368855 0.294468 0.377162 3 6 0 -0.863156 -0.797684 1.040591 4 6 0 0.735022 -1.402708 -0.357652 5 6 0 0.584239 -0.444917 -1.331595 6 6 0 0.929469 0.871703 -1.097989 7 1 0 -1.039240 2.302311 -0.268784 8 1 0 -2.149027 0.127138 -0.346841 9 1 0 -0.108550 -0.645328 -2.132050 10 1 0 1.693626 1.093616 -0.376730 11 1 0 0.772778 1.616334 -1.854114 12 1 0 0.063744 1.710643 1.049251 13 1 0 -1.410116 -1.719752 1.075744 14 1 0 -0.139861 -0.657058 1.821651 15 1 0 1.472243 -1.267354 0.411225 16 1 0 0.427639 -2.415473 -0.532104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381029 0.000000 3 C 2.399761 1.374287 0.000000 4 C 3.251750 2.801189 2.208010 0.000000 5 C 2.791337 2.698354 2.801189 1.374287 0.000000 6 C 2.180708 2.791337 3.251750 2.399761 1.381029 7 H 1.072731 2.134790 3.369783 4.108902 3.363408 8 H 2.109063 1.077427 2.105642 3.264704 2.961036 9 H 3.255110 2.961036 3.264704 2.105642 1.077427 10 H 2.462507 3.253579 3.481802 2.674121 2.123580 11 H 2.570999 3.363408 4.108902 3.369783 2.134790 12 H 1.073963 2.123580 2.674121 3.481802 3.253580 13 H 3.373068 2.132323 1.072665 2.599377 3.376083 14 H 2.673555 2.121880 1.073772 2.463895 3.242265 15 H 3.464805 3.242265 2.463895 1.073772 2.121880 16 H 4.112714 3.376083 2.599377 1.072665 2.132323 6 7 8 9 10 6 C 0.000000 7 H 2.570999 0.000000 8 H 3.255110 2.443174 0.000000 9 H 2.109063 3.609227 2.819083 0.000000 10 H 1.073963 2.990176 3.962444 3.058253 0.000000 11 H 1.072731 2.503446 3.609227 2.443174 1.817653 12 H 2.462507 1.817653 3.058254 3.962444 2.251813 13 H 4.112714 4.257030 2.445556 3.624694 4.433727 14 H 3.464805 3.733185 3.058442 3.953843 3.355505 15 H 2.673555 4.417292 3.953843 3.058442 2.498812 16 H 3.373068 4.947582 3.624694 2.445556 3.733708 11 12 13 14 15 11 H 0.000000 12 H 2.990176 0.000000 13 H 4.947582 3.733708 0.000000 14 H 4.417292 2.498812 1.816382 0.000000 15 H 3.733185 3.355505 2.992364 2.227250 0.000000 16 H 4.257030 4.433727 2.539005 2.992364 1.816382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090354 1.200601 0.189433 2 6 0 -1.349177 -0.001579 -0.439069 3 6 0 -1.104005 -1.199121 0.188983 4 6 0 1.104005 -1.199122 0.188983 5 6 0 1.349177 -0.001580 -0.439069 6 6 0 1.090354 1.200601 0.189433 7 1 0 -1.251723 2.127938 -0.325114 8 1 0 -1.409541 -0.000167 -1.514803 9 1 0 1.409541 -0.000168 -1.514803 10 1 0 1.125907 1.250330 1.261655 11 1 0 1.251724 2.127938 -0.325114 12 1 0 -1.125906 1.250331 1.261655 13 1 0 -1.269503 -2.129050 -0.319400 14 1 0 -1.113625 -1.248451 1.261578 15 1 0 1.113625 -1.248452 1.261578 16 1 0 1.269502 -2.129051 -0.319400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341817 3.7508592 2.3997292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0326525342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000000 0.000000 Ang= 0.01 deg. 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 canonical form, NReq=4724547. 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) = -231.600104413 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005643441 -0.002379831 -0.009175677 2 6 -0.001030098 0.001231435 0.008549546 3 6 -0.000224020 -0.001405722 -0.004637583 4 6 -0.004798246 0.000325947 -0.000635602 5 6 0.008375218 -0.002329154 0.000320854 6 6 -0.009625250 0.003400458 0.004182870 7 1 -0.000863646 0.000595398 0.001169117 8 1 -0.001916888 0.001197969 0.003786572 9 1 0.004038034 -0.001056397 -0.001423372 10 1 0.001768976 -0.000202240 -0.002069170 11 1 0.001349206 -0.000242324 -0.000766901 12 1 -0.002061623 0.001247917 0.001282212 13 1 -0.000449002 0.000063752 0.000148166 14 1 -0.002178286 0.000615134 0.001572434 15 1 0.001789601 -0.000886993 -0.001899062 16 1 0.000182582 -0.000175347 -0.000404405 ------------------------------------------------------------------- Cartesian Forces: Max 0.009625250 RMS 0.003279359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004504309 RMS 0.001552230 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23198 0.00590 0.01501 0.01632 0.01994 Eigenvalues --- 0.02365 0.03969 0.05144 0.05177 0.06021 Eigenvalues --- 0.06263 0.06388 0.06509 0.06745 0.06827 Eigenvalues --- 0.07976 0.08119 0.08173 0.08205 0.08645 Eigenvalues --- 0.09327 0.09489 0.14953 0.14969 0.15190 Eigenvalues --- 0.15914 0.18811 0.31457 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34467 0.34598 0.38468 0.38970 0.40585 Eigenvalues --- 0.41610 0.511691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.57856 -0.56758 -0.16944 -0.16944 0.16770 R13 D17 D35 D20 D36 1 0.16770 0.14654 -0.14654 0.14111 -0.14111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05405 0.16770 0.00419 -0.23198 2 R2 -0.57811 -0.56758 0.00000 0.00590 3 R3 0.00429 -0.00504 0.00000 0.01501 4 R4 0.00319 -0.00472 -0.00792 0.01632 5 R5 -0.05329 -0.16944 0.00000 0.01994 6 R6 0.00014 0.02196 0.00343 0.02365 7 R7 0.58311 0.57856 0.00000 0.03969 8 R8 -0.00390 -0.00600 0.00000 0.05144 9 R9 -0.00282 -0.00218 -0.00009 0.05177 10 R10 -0.05329 -0.16944 0.00000 0.06021 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00390 -0.00600 0.00026 0.06388 13 R13 0.05405 0.16770 0.00056 0.06509 14 R14 0.00014 0.02196 0.00000 0.06745 15 R15 0.00319 -0.00472 0.00084 0.06827 16 R16 0.00429 -0.00504 0.00000 0.07976 17 A1 0.10788 0.11043 0.00036 0.08119 18 A2 -0.03648 -0.02860 0.00000 0.08173 19 A3 -0.01121 -0.02141 -0.00043 0.08205 20 A4 0.04148 0.00695 0.00000 0.08645 21 A5 0.00309 0.01733 0.00115 0.09327 22 A6 -0.01831 -0.00839 0.00099 0.09489 23 A7 0.00032 -0.04547 0.00000 0.14953 24 A8 -0.00780 0.02809 0.00025 0.14969 25 A9 0.00804 0.01350 0.00000 0.15190 26 A10 -0.11131 -0.08935 -0.00279 0.15914 27 A11 0.03555 0.02593 0.00000 0.18811 28 A12 0.00809 0.01763 0.00437 0.31457 29 A13 -0.03968 -0.03313 -0.00007 0.34425 30 A14 0.00108 -0.00055 0.00000 0.34437 31 A15 0.01675 0.00602 0.00000 0.34437 32 A16 -0.11131 -0.08935 -0.00010 0.34438 33 A17 0.00108 -0.00055 0.00000 0.34441 34 A18 -0.03968 -0.03313 0.00000 0.34441 35 A19 0.00809 0.01763 -0.00035 0.34444 36 A20 0.03555 0.02593 0.00019 0.34467 37 A21 0.01675 0.00602 0.00000 0.34598 38 A22 0.00032 -0.04547 0.00000 0.38468 39 A23 0.00804 0.01350 0.00534 0.38970 40 A24 -0.00780 0.02809 0.00000 0.40585 41 A25 0.10788 0.11043 0.00246 0.41610 42 A26 0.00309 0.01733 -0.00739 0.51169 43 A27 0.04148 0.00695 0.000001000.00000 44 A28 -0.01121 -0.02141 0.000001000.00000 45 A29 -0.03648 -0.02860 0.000001000.00000 46 A30 -0.01831 -0.00839 0.000001000.00000 47 D1 0.06162 0.05146 0.000001000.00000 48 D2 0.05827 0.05979 0.000001000.00000 49 D3 0.17079 0.12321 0.000001000.00000 50 D4 0.16744 0.13155 0.000001000.00000 51 D5 -0.00299 -0.02866 0.000001000.00000 52 D6 -0.00634 -0.02032 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00535 0.00134 0.000001000.00000 55 D9 0.00805 0.00587 0.000001000.00000 56 D10 -0.00805 -0.00587 0.000001000.00000 57 D11 -0.01340 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00535 -0.00134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01340 0.00453 0.000001000.00000 62 D16 0.05512 0.05521 0.000001000.00000 63 D17 0.16575 0.14654 0.000001000.00000 64 D18 -0.00773 0.00585 0.000001000.00000 65 D19 0.05525 0.04978 0.000001000.00000 66 D20 0.16588 0.14111 0.000001000.00000 67 D21 -0.00760 0.00043 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00444 0.00752 0.000001000.00000 70 D24 0.00934 0.01068 0.000001000.00000 71 D25 -0.00934 -0.01068 0.000001000.00000 72 D26 -0.01378 -0.00316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00444 -0.00752 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01378 0.00316 0.000001000.00000 77 D31 -0.05512 -0.05521 0.000001000.00000 78 D32 -0.05525 -0.04978 0.000001000.00000 79 D33 0.00773 -0.00585 0.000001000.00000 80 D34 0.00760 -0.00043 0.000001000.00000 81 D35 -0.16575 -0.14654 0.000001000.00000 82 D36 -0.16588 -0.14111 0.000001000.00000 83 D37 -0.06162 -0.05146 0.000001000.00000 84 D38 0.00299 0.02866 0.000001000.00000 85 D39 -0.17079 -0.12321 0.000001000.00000 86 D40 -0.05827 -0.05979 0.000001000.00000 87 D41 0.00634 0.02032 0.000001000.00000 88 D42 -0.16744 -0.13155 0.000001000.00000 RFO step: Lambda0=7.578238779D-05 Lambda=-3.87510701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03798144 RMS(Int)= 0.00140236 Iteration 2 RMS(Cart)= 0.00187352 RMS(Int)= 0.00052586 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R2 4.12094 -0.00025 0.00000 -0.11275 -0.11272 4.00822 R3 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59703 -0.00108 0.00000 0.01134 0.01133 2.60836 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R7 4.17253 0.00450 0.00000 -0.15000 -0.15003 4.02250 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R9 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R10 2.59703 -0.00108 0.00000 0.01134 0.01133 2.60836 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R13 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 A1 1.75932 0.00169 0.00000 0.04031 0.03974 1.79906 A2 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A3 2.08112 -0.00036 0.00000 -0.00919 -0.00996 2.07116 A4 1.72180 0.00187 0.00000 0.03118 0.03136 1.75316 A5 1.60391 -0.00079 0.00000 0.00343 0.00377 1.60767 A6 2.01959 -0.00026 0.00000 -0.01522 -0.01600 2.00359 A7 2.11429 0.00228 0.00000 -0.00538 -0.00571 2.10858 A8 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05684 A10 1.75016 0.00094 0.00000 0.04730 0.04667 1.79683 A11 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A12 2.08856 -0.00048 0.00000 -0.01316 -0.01388 2.07468 A13 1.72570 0.00178 0.00000 0.02852 0.02869 1.75439 A14 1.57976 -0.00071 0.00000 -0.00216 -0.00166 1.57809 A15 2.01774 0.00004 0.00000 -0.00955 -0.01025 2.00749 A16 1.75016 0.00094 0.00000 0.04730 0.04667 1.79683 A17 1.57976 -0.00071 0.00000 -0.00216 -0.00166 1.57809 A18 1.72570 0.00178 0.00000 0.02852 0.02869 1.75439 A19 2.08856 -0.00048 0.00000 -0.01316 -0.01388 2.07468 A20 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A21 2.01774 0.00004 0.00000 -0.00955 -0.01025 2.00749 A22 2.11429 0.00228 0.00000 -0.00538 -0.00571 2.10858 A23 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05684 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75932 0.00169 0.00000 0.04031 0.03974 1.79906 A26 1.60391 -0.00079 0.00000 0.00343 0.00377 1.60767 A27 1.72180 0.00187 0.00000 0.03118 0.03136 1.75316 A28 2.08112 -0.00036 0.00000 -0.00919 -0.00996 2.07116 A29 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A30 2.01959 -0.00026 0.00000 -0.01522 -0.01600 2.00359 D1 1.23717 -0.00330 0.00000 -0.08482 -0.08494 1.15223 D2 -1.53530 -0.00219 0.00000 -0.06517 -0.06517 -1.60047 D3 3.10166 -0.00011 0.00000 -0.02286 -0.02333 3.07834 D4 0.32919 0.00101 0.00000 -0.00321 -0.00356 0.32563 D5 -0.47957 -0.00327 0.00000 -0.11027 -0.11000 -0.58956 D6 3.03114 -0.00216 0.00000 -0.09062 -0.09023 2.94092 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09887 0.00030 0.00000 0.00260 0.00282 -2.09605 D9 2.15330 0.00050 0.00000 0.01395 0.01459 2.16789 D10 -2.15330 -0.00050 0.00000 -0.01395 -0.01459 -2.16789 D11 2.03102 -0.00020 0.00000 -0.01135 -0.01177 2.01925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09887 -0.00030 0.00000 -0.00260 -0.00282 2.09605 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03102 0.00020 0.00000 0.01135 0.01177 -2.01925 D16 -1.23229 0.00368 0.00000 0.08098 0.08122 -1.15107 D17 -3.09766 0.00101 0.00000 0.01683 0.01732 -3.08034 D18 0.45250 0.00328 0.00000 0.10329 0.10298 0.55548 D19 1.53934 0.00260 0.00000 0.06121 0.06132 1.60065 D20 -0.32603 -0.00007 0.00000 -0.00294 -0.00258 -0.32862 D21 -3.05906 0.00221 0.00000 0.08351 0.08308 -2.97598 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09977 -0.00054 0.00000 -0.00842 -0.00870 2.09108 D24 -2.15828 -0.00047 0.00000 -0.01604 -0.01683 -2.17511 D25 2.15828 0.00047 0.00000 0.01604 0.01683 2.17511 D26 -2.02514 -0.00007 0.00000 0.00763 0.00814 -2.01700 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02514 0.00007 0.00000 -0.00763 -0.00814 2.01700 D31 1.23229 -0.00368 0.00000 -0.08098 -0.08122 1.15107 D32 -1.53934 -0.00260 0.00000 -0.06121 -0.06132 -1.60065 D33 -0.45250 -0.00328 0.00000 -0.10329 -0.10298 -0.55548 D34 3.05906 -0.00221 0.00000 -0.08351 -0.08308 2.97598 D35 3.09766 -0.00101 0.00000 -0.01683 -0.01732 3.08034 D36 0.32603 0.00007 0.00000 0.00294 0.00258 0.32862 D37 -1.23717 0.00330 0.00000 0.08482 0.08494 -1.15223 D38 0.47957 0.00327 0.00000 0.11027 0.11000 0.58956 D39 -3.10166 0.00011 0.00000 0.02286 0.02333 -3.07834 D40 1.53530 0.00219 0.00000 0.06517 0.06517 1.60047 D41 -3.03114 0.00216 0.00000 0.09062 0.09023 -2.94092 D42 -0.32919 -0.00101 0.00000 0.00321 0.00356 -0.32563 Item Value Threshold Converged? Maximum Force 0.004504 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.171310 0.001800 NO RMS Displacement 0.037858 0.001200 NO Predicted change in Energy=-2.216707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631676 1.460802 0.259262 2 6 0 -1.376912 0.303760 0.402572 3 6 0 -0.839583 -0.812473 1.011246 4 6 0 0.701128 -1.395743 -0.336720 5 6 0 0.611603 -0.449035 -1.337176 6 6 0 0.903567 0.879603 -1.083918 7 1 0 -1.044315 2.300118 -0.268076 8 1 0 -2.209805 0.160762 -0.265670 9 1 0 -0.017896 -0.669031 -2.183366 10 1 0 1.671084 1.111308 -0.369437 11 1 0 0.772800 1.612211 -1.857865 12 1 0 0.078524 1.714206 1.023890 13 1 0 -1.405701 -1.722630 1.067447 14 1 0 -0.116268 -0.678912 1.792560 15 1 0 1.435778 -1.266472 0.434679 16 1 0 0.418680 -2.413289 -0.528700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383713 0.000000 3 C 2.403432 1.380284 0.000000 4 C 3.208022 2.784441 2.128616 0.000000 5 C 2.782415 2.747293 2.784441 1.380284 0.000000 6 C 2.121060 2.782415 3.208022 2.403432 1.383713 7 H 1.073689 2.132096 3.371469 4.087869 3.382733 8 H 2.110959 1.077361 2.110736 3.301710 3.079013 9 H 3.298385 3.079013 3.301710 2.110736 1.077361 10 H 2.412491 3.246292 3.451184 2.688343 2.119832 11 H 2.545134 3.382733 4.087869 3.371469 2.132096 12 H 1.073896 2.119832 2.688343 3.451184 3.246292 13 H 3.374392 2.132873 1.073328 2.552895 3.387296 14 H 2.682354 2.118239 1.073069 2.390777 3.221473 15 H 3.426829 3.221473 2.390777 1.073069 2.118239 16 H 4.090564 3.387296 2.552895 1.073328 2.132873 6 7 8 9 10 6 C 0.000000 7 H 2.545134 0.000000 8 H 3.298385 2.436230 0.000000 9 H 2.110959 3.679364 3.028296 0.000000 10 H 1.073896 2.965963 3.996949 3.051655 0.000000 11 H 1.073689 2.510489 3.679364 2.436230 1.809209 12 H 2.412491 1.809209 3.051655 3.996949 2.200249 13 H 4.090564 4.254025 2.443553 3.688341 4.422946 14 H 3.426829 3.739266 3.053565 3.977155 3.327724 15 H 2.682354 4.400601 3.977155 3.053565 2.521073 16 H 3.374392 4.942114 3.688341 2.443553 3.743884 11 12 13 14 15 11 H 0.000000 12 H 2.965963 0.000000 13 H 4.942114 3.743884 0.000000 14 H 4.400601 2.521073 1.810463 0.000000 15 H 3.739266 3.327724 2.946605 2.144275 0.000000 16 H 4.254025 4.422946 2.520529 2.946605 1.810463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060530 1.201920 0.182563 2 6 0 -1.373646 -0.001146 -0.425096 3 6 0 -1.064308 -1.201509 0.182047 4 6 0 1.064308 -1.201509 0.182047 5 6 0 1.373646 -0.001146 -0.425096 6 6 0 1.060530 1.201920 0.182563 7 1 0 -1.255244 2.125499 -0.329196 8 1 0 -1.514148 0.001080 -1.493253 9 1 0 1.514148 0.001080 -1.493253 10 1 0 1.100124 1.263632 1.253953 11 1 0 1.255244 2.125499 -0.329196 12 1 0 -1.100124 1.263633 1.253953 13 1 0 -1.260264 -2.128517 -0.322225 14 1 0 -1.072138 -1.257285 1.253636 15 1 0 1.072137 -1.257285 1.253636 16 1 0 1.260264 -2.128518 -0.322225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469783 3.8169063 2.4159914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6672773465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000000 0.000000 Ang= 0.01 deg. 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 canonical form, NReq=4724547. 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) = -231.602331593 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353237 -0.000396765 -0.002802678 2 6 0.000555491 -0.000179464 0.003445645 3 6 -0.002960121 0.001042482 -0.001111300 4 6 -0.000463730 0.000097421 -0.003295375 5 6 0.003060933 -0.001127954 0.001253633 6 6 -0.002743526 0.000775586 -0.000093327 7 1 -0.000525039 0.000185630 0.000439743 8 1 -0.000211126 0.000261538 0.001869310 9 1 0.001827462 -0.000510216 0.000085758 10 1 0.000829001 0.000059793 -0.000455606 11 1 0.000501853 -0.000203121 -0.000458680 12 1 -0.000433573 0.000537768 0.000649017 13 1 -0.000521267 0.000067821 0.000087616 14 1 -0.001525180 0.000475143 0.002031232 15 1 0.002123445 -0.000906121 -0.001160941 16 1 0.000132139 -0.000179540 -0.000484046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445645 RMS 0.001344828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005707956 RMS 0.000973637 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 --- -0.23131 0.00588 0.01416 0.01661 0.02002 Eigenvalues --- 0.02377 0.04093 0.04940 0.05234 0.06210 Eigenvalues --- 0.06247 0.06401 0.06476 0.06573 0.06910 Eigenvalues --- 0.07881 0.08178 0.08230 0.08265 0.08661 Eigenvalues --- 0.09647 0.09852 0.14858 0.14858 0.15837 Eigenvalues --- 0.16049 0.19133 0.31232 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38455 0.38816 0.40625 Eigenvalues --- 0.41535 0.508831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58109 -0.56912 0.16807 0.16807 -0.16756 R13 D17 D35 D20 D36 1 -0.16756 -0.14559 0.14559 -0.13935 0.13935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05340 -0.16756 -0.00329 -0.23131 2 R2 -0.58134 0.58109 0.00000 0.00588 3 R3 0.00414 0.00495 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00183 0.01661 5 R5 -0.05325 0.16807 0.00000 0.02002 6 R6 0.00003 -0.02214 -0.00062 0.02377 7 R7 0.58278 -0.56912 0.00000 0.04093 8 R8 -0.00405 0.00596 0.00072 0.04940 9 R9 -0.00297 0.00230 0.00000 0.05234 10 R10 -0.05325 0.16807 0.00144 0.06210 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00405 0.00596 0.00000 0.06401 13 R13 0.05340 -0.16756 -0.00111 0.06476 14 R14 0.00003 -0.02214 0.00000 0.06573 15 R15 0.00305 0.00475 0.00230 0.06910 16 R16 0.00414 0.00495 0.00000 0.07881 17 A1 0.10926 -0.11323 0.00049 0.08178 18 A2 -0.04327 0.03495 -0.00105 0.08230 19 A3 -0.01494 0.02542 0.00000 0.08265 20 A4 0.04229 -0.01038 0.00000 0.08661 21 A5 0.00171 -0.01705 0.00169 0.09647 22 A6 -0.02105 0.01244 0.00047 0.09852 23 A7 0.00001 0.04437 0.00000 0.14858 24 A8 -0.00707 -0.02762 -0.00007 0.14858 25 A9 0.00719 -0.01227 0.00000 0.15837 26 A10 -0.11006 0.08306 -0.00107 0.16049 27 A11 0.04261 -0.02972 0.00000 0.19133 28 A12 0.01201 -0.01979 0.00286 0.31232 29 A13 -0.04128 0.03367 0.00071 0.34426 30 A14 -0.00085 0.00181 0.00000 0.34437 31 A15 0.01942 -0.00819 0.00000 0.34437 32 A16 -0.11006 0.08306 0.00026 0.34439 33 A17 -0.00085 0.00181 0.00000 0.34441 34 A18 -0.04128 0.03367 0.00000 0.34441 35 A19 0.01201 -0.01979 0.00050 0.34446 36 A20 0.04261 -0.02972 0.00028 0.34467 37 A21 0.01942 -0.00819 0.00000 0.34598 38 A22 0.00001 0.04437 0.00000 0.38455 39 A23 0.00719 -0.01227 0.00308 0.38816 40 A24 -0.00707 -0.02762 0.00000 0.40625 41 A25 0.10926 -0.11323 0.00160 0.41535 42 A26 0.00172 -0.01705 -0.00575 0.50883 43 A27 0.04229 -0.01038 0.000001000.00000 44 A28 -0.01494 0.02542 0.000001000.00000 45 A29 -0.04327 0.03495 0.000001000.00000 46 A30 -0.02105 0.01244 0.000001000.00000 47 D1 0.05771 -0.04334 0.000001000.00000 48 D2 0.05578 -0.05282 0.000001000.00000 49 D3 0.16653 -0.11916 0.000001000.00000 50 D4 0.16461 -0.12864 0.000001000.00000 51 D5 -0.00440 0.03587 0.000001000.00000 52 D6 -0.00632 0.02639 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00430 -0.00146 0.000001000.00000 55 D9 0.01141 -0.00908 0.000001000.00000 56 D10 -0.01141 0.00908 0.000001000.00000 57 D11 -0.01571 0.00762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00430 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01571 -0.00762 0.000001000.00000 62 D16 0.05606 -0.05854 0.000001000.00000 63 D17 0.16574 -0.14559 0.000001000.00000 64 D18 -0.00596 -0.01366 0.000001000.00000 65 D19 0.05492 -0.05230 0.000001000.00000 66 D20 0.16459 -0.13935 0.000001000.00000 67 D21 -0.00710 -0.00742 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00322 -0.00836 0.000001000.00000 70 D24 0.01245 -0.01309 0.000001000.00000 71 D25 -0.01245 0.01309 0.000001000.00000 72 D26 -0.01567 0.00473 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00322 0.00836 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01567 -0.00473 0.000001000.00000 77 D31 -0.05606 0.05854 0.000001000.00000 78 D32 -0.05492 0.05230 0.000001000.00000 79 D33 0.00596 0.01366 0.000001000.00000 80 D34 0.00710 0.00742 0.000001000.00000 81 D35 -0.16574 0.14559 0.000001000.00000 82 D36 -0.16459 0.13935 0.000001000.00000 83 D37 -0.05771 0.04334 0.000001000.00000 84 D38 0.00439 -0.03587 0.000001000.00000 85 D39 -0.16653 0.11916 0.000001000.00000 86 D40 -0.05578 0.05282 0.000001000.00000 87 D41 0.00632 -0.02639 0.000001000.00000 88 D42 -0.16461 0.12864 0.000001000.00000 RFO step: Lambda0=4.681764881D-05 Lambda=-5.28759425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01042180 RMS(Int)= 0.00014888 Iteration 2 RMS(Cart)= 0.00012353 RMS(Int)= 0.00009994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00048 0.00000 -0.00082 -0.00081 2.61403 R2 4.00822 0.00157 0.00000 0.00033 0.00035 4.00857 R3 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R4 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R5 2.60836 -0.00151 0.00000 0.00416 0.00415 2.61251 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02250 0.00571 0.00000 -0.02016 -0.02018 4.00232 R8 2.02830 0.00022 0.00000 0.00105 0.00105 2.02934 R9 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R10 2.60836 -0.00151 0.00000 0.00416 0.00415 2.61251 R11 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R12 2.02830 0.00022 0.00000 0.00105 0.00105 2.02934 R13 2.61484 0.00048 0.00000 -0.00082 -0.00081 2.61403 R14 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R16 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 A1 1.79906 0.00038 0.00000 0.00541 0.00538 1.80445 A2 2.09156 -0.00038 0.00000 -0.00392 -0.00396 2.08759 A3 2.07116 -0.00006 0.00000 -0.00092 -0.00098 2.07018 A4 1.75316 0.00070 0.00000 0.00487 0.00490 1.75805 A5 1.60767 -0.00007 0.00000 0.00753 0.00753 1.61520 A6 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99940 A7 2.10858 0.00183 0.00000 0.00110 0.00107 2.10965 A8 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A9 2.05684 -0.00110 0.00000 -0.00195 -0.00194 2.05490 A10 1.79683 -0.00026 0.00000 0.00901 0.00898 1.80581 A11 2.09847 -0.00031 0.00000 -0.00774 -0.00797 2.09050 A12 2.07468 -0.00033 0.00000 -0.00591 -0.00629 2.06839 A13 1.75439 0.00101 0.00000 0.01055 0.01064 1.76503 A14 1.57809 0.00089 0.00000 0.02411 0.02414 1.60224 A15 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A16 1.79683 -0.00026 0.00000 0.00901 0.00898 1.80581 A17 1.57809 0.00089 0.00000 0.02411 0.02414 1.60224 A18 1.75439 0.00101 0.00000 0.01055 0.01064 1.76503 A19 2.07468 -0.00033 0.00000 -0.00591 -0.00629 2.06839 A20 2.09847 -0.00031 0.00000 -0.00774 -0.00797 2.09050 A21 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A22 2.10858 0.00183 0.00000 0.00110 0.00107 2.10965 A23 2.05684 -0.00110 0.00000 -0.00195 -0.00194 2.05490 A24 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A25 1.79906 0.00038 0.00000 0.00541 0.00538 1.80445 A26 1.60767 -0.00007 0.00000 0.00753 0.00753 1.61520 A27 1.75316 0.00070 0.00000 0.00487 0.00490 1.75805 A28 2.07116 -0.00006 0.00000 -0.00092 -0.00098 2.07018 A29 2.09156 -0.00038 0.00000 -0.00392 -0.00396 2.08759 A30 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99940 D1 1.15223 -0.00091 0.00000 -0.01616 -0.01617 1.13606 D2 -1.60047 -0.00049 0.00000 -0.01291 -0.01291 -1.61338 D3 3.07834 0.00006 0.00000 -0.00814 -0.00817 3.07016 D4 0.32563 0.00047 0.00000 -0.00490 -0.00491 0.32072 D5 -0.58956 -0.00103 0.00000 -0.02800 -0.02800 -0.61756 D6 2.94092 -0.00061 0.00000 -0.02476 -0.02474 2.91618 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09605 0.00002 0.00000 -0.00218 -0.00219 -2.09824 D9 2.16789 0.00002 0.00000 -0.00026 -0.00026 2.16763 D10 -2.16789 -0.00002 0.00000 0.00026 0.00026 -2.16763 D11 2.01925 0.00000 0.00000 -0.00193 -0.00193 2.01732 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09605 -0.00002 0.00000 0.00218 0.00219 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01925 0.00000 0.00000 0.00193 0.00193 -2.01732 D16 -1.15107 0.00124 0.00000 0.01428 0.01431 -1.13677 D17 -3.08034 0.00031 0.00000 -0.00167 -0.00156 -3.08190 D18 0.55548 0.00203 0.00000 0.04628 0.04618 0.60166 D19 1.60065 0.00089 0.00000 0.01142 0.01144 1.61209 D20 -0.32862 -0.00004 0.00000 -0.00453 -0.00443 -0.33305 D21 -2.97598 0.00169 0.00000 0.04342 0.04331 -2.93267 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09108 -0.00014 0.00000 0.00163 0.00168 2.09276 D24 -2.17511 0.00003 0.00000 0.00072 0.00079 -2.17432 D25 2.17511 -0.00003 0.00000 -0.00072 -0.00079 2.17432 D26 -2.01700 -0.00017 0.00000 0.00091 0.00089 -2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01700 0.00017 0.00000 -0.00091 -0.00089 2.01611 D31 1.15107 -0.00124 0.00000 -0.01428 -0.01431 1.13677 D32 -1.60065 -0.00089 0.00000 -0.01142 -0.01144 -1.61209 D33 -0.55548 -0.00203 0.00000 -0.04628 -0.04618 -0.60166 D34 2.97598 -0.00169 0.00000 -0.04342 -0.04331 2.93267 D35 3.08034 -0.00031 0.00000 0.00167 0.00156 3.08190 D36 0.32862 0.00004 0.00000 0.00453 0.00443 0.33305 D37 -1.15223 0.00091 0.00000 0.01616 0.01617 -1.13606 D38 0.58956 0.00103 0.00000 0.02800 0.02800 0.61756 D39 -3.07834 -0.00006 0.00000 0.00814 0.00817 -3.07016 D40 1.60047 0.00049 0.00000 0.01291 0.01291 1.61338 D41 -2.94092 0.00061 0.00000 0.02476 0.02474 -2.91618 D42 -0.32563 -0.00047 0.00000 0.00490 0.00491 -0.32072 Item Value Threshold Converged? Maximum Force 0.005708 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.038725 0.001800 NO RMS Displacement 0.010444 0.001200 NO Predicted change in Energy=-2.435846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632260 1.461499 0.258437 2 6 0 -1.378940 0.306996 0.410295 3 6 0 -0.836282 -0.815373 1.007843 4 6 0 0.696701 -1.395716 -0.333360 5 6 0 0.620063 -0.449770 -1.338629 6 6 0 0.903115 0.880251 -1.084859 7 1 0 -1.051285 2.299251 -0.267235 8 1 0 -2.220772 0.167546 -0.246823 9 1 0 0.002596 -0.674157 -2.192043 10 1 0 1.677059 1.115811 -0.377507 11 1 0 0.773560 1.608418 -1.863787 12 1 0 0.072627 1.723203 1.026207 13 1 0 -1.412857 -1.719389 1.067310 14 1 0 -0.132179 -0.680607 1.807628 15 1 0 1.449679 -1.279453 0.423664 16 1 0 0.420182 -2.413325 -0.536412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383283 0.000000 3 C 2.405698 1.382481 0.000000 4 C 3.206251 2.785774 2.117939 0.000000 5 C 2.787810 2.761782 2.785774 1.382481 0.000000 6 C 2.121243 2.787809 3.206251 2.405698 1.383283 7 H 1.074124 2.129669 3.372378 4.088106 3.390930 8 H 2.110207 1.077001 2.111192 3.311031 3.105392 9 H 3.311936 3.105392 3.311032 2.111192 1.077001 10 H 2.420099 3.257905 3.459125 2.696445 2.119443 11 H 2.549853 3.390930 4.088106 3.372378 2.129669 12 H 1.074627 2.119443 2.696445 3.459126 3.257905 13 H 3.373672 2.130506 1.073882 2.552818 3.396063 14 H 2.690482 2.117148 1.074048 2.404632 3.243160 15 H 3.445953 3.243160 2.404632 1.074048 2.117148 16 H 4.093127 3.396062 2.552818 1.073882 2.130506 6 7 8 9 10 6 C 0.000000 7 H 2.549853 0.000000 8 H 3.311936 2.431519 0.000000 9 H 2.110207 3.695498 3.071760 0.000000 10 H 1.074627 2.975996 4.013648 3.049647 0.000000 11 H 1.074124 2.521168 3.695498 2.431519 1.807761 12 H 2.420099 1.807761 3.049647 4.013648 2.216651 13 H 4.093127 4.249849 2.437253 3.703971 4.435475 14 H 3.445953 3.745580 3.049976 4.001946 3.357868 15 H 2.690482 4.420327 4.001946 3.049976 2.535915 16 H 3.373672 4.944295 3.703971 2.437253 3.749639 11 12 13 14 15 11 H 0.000000 12 H 2.975996 0.000000 13 H 4.944295 3.749639 0.000000 14 H 4.420327 2.535915 1.807561 0.000000 15 H 3.745580 3.357868 2.966806 2.185463 0.000000 16 H 4.249849 4.435475 2.532489 2.966806 1.807561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060621 1.202770 0.181216 2 6 0 -1.380891 -0.000587 -0.421139 3 6 0 -1.058969 -1.202927 0.180524 4 6 0 1.058969 -1.202927 0.180524 5 6 0 1.380891 -0.000587 -0.421139 6 6 0 1.060621 1.202770 0.181216 7 1 0 -1.260584 2.123889 -0.333854 8 1 0 -1.535880 0.000939 -1.486928 9 1 0 1.535880 0.000939 -1.486928 10 1 0 1.108326 1.270728 1.252631 11 1 0 1.260584 2.123889 -0.333854 12 1 0 -1.108326 1.270728 1.252631 13 1 0 -1.266245 -2.125953 -0.327691 14 1 0 -1.092732 -1.265140 1.252236 15 1 0 1.092731 -1.265140 1.252236 16 1 0 1.266245 -2.125953 -0.327691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458447 3.8058249 2.4079301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4529932883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000000 0.000000 Ang= -0.01 deg. 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 canonical form, NReq=4724547. 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) = -231.602613843 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002013029 0.000277692 -0.000119400 2 6 0.001432836 0.000672497 0.001112738 3 6 -0.002227769 0.000300959 0.000423222 4 6 0.000613849 -0.000774792 -0.002062895 5 6 0.001218328 0.000753700 0.001300410 6 6 0.000096921 -0.000521068 -0.001965389 7 1 -0.000172710 0.000006744 0.000161592 8 1 0.000063404 0.000091481 0.000957767 9 1 0.000911256 -0.000229494 0.000215986 10 1 -0.000537328 0.000202374 0.000432907 11 1 0.000159067 -0.000118857 -0.000128677 12 1 0.000502812 -0.000191393 -0.000477110 13 1 -0.000096468 -0.000108474 -0.000273152 14 1 -0.000064160 -0.000074655 0.000467272 15 1 0.000401812 -0.000251059 0.000059594 16 1 -0.000288819 -0.000035655 -0.000104864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227769 RMS 0.000789152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209384 RMS 0.000537317 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23072 0.00587 0.01400 0.01433 0.02002 Eigenvalues --- 0.02405 0.04141 0.04848 0.05296 0.06145 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07146 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14846 0.14849 0.15940 Eigenvalues --- 0.16078 0.19189 0.31015 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34468 0.34598 0.38466 0.38624 0.40649 Eigenvalues --- 0.41530 0.504361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58553 -0.56517 -0.16792 -0.16792 0.16771 R10 D17 D35 D20 D36 1 0.16771 -0.14398 0.14398 -0.13769 0.13769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 -0.16792 -0.00036 -0.23072 2 R2 -0.58338 0.58553 0.00000 0.00587 3 R3 0.00404 0.00488 0.00000 0.01400 4 R4 0.00296 0.00462 -0.00082 0.01433 5 R5 -0.05330 0.16771 0.00000 0.02002 6 R6 -0.00004 -0.02261 0.00013 0.02405 7 R7 0.58160 -0.56517 0.00000 0.04141 8 R8 -0.00415 0.00605 0.00076 0.04848 9 R9 -0.00306 0.00256 0.00000 0.05296 10 R10 -0.05330 0.16771 0.00013 0.06145 11 R11 -0.00306 0.00256 0.00000 0.06224 12 R12 -0.00415 0.00605 0.00000 0.06452 13 R13 0.05312 -0.16792 -0.00032 0.06504 14 R14 -0.00004 -0.02261 0.00000 0.06627 15 R15 0.00296 0.00462 0.00035 0.07146 16 R16 0.00404 0.00488 0.00000 0.07875 17 A1 0.11029 -0.11403 -0.00014 0.08176 18 A2 -0.04445 0.03629 0.00000 0.08253 19 A3 -0.01608 0.02702 -0.00058 0.08301 20 A4 0.04266 -0.01092 0.00000 0.08633 21 A5 0.00058 -0.01882 0.00007 0.09733 22 A6 -0.02182 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04595 -0.00004 0.14846 24 A8 -0.00693 -0.02840 0.00000 0.14849 25 A9 0.00692 -0.01292 0.00000 0.15940 26 A10 -0.10915 0.08165 -0.00021 0.16078 27 A11 0.04498 -0.03089 0.00000 0.19189 28 A12 0.01522 -0.02123 0.00226 0.31015 29 A13 -0.04239 0.03382 0.00044 0.34419 30 A14 -0.00189 -0.00022 0.00000 0.34437 31 A15 0.02147 -0.00933 0.00000 0.34437 32 A16 -0.10915 0.08165 -0.00014 0.34438 33 A17 -0.00189 -0.00022 0.00000 0.34441 34 A18 -0.04239 0.03382 0.00000 0.34441 35 A19 0.01522 -0.02123 -0.00001 0.34445 36 A20 0.04498 -0.03089 -0.00013 0.34468 37 A21 0.02147 -0.00933 0.00000 0.34598 38 A22 -0.00018 0.04595 0.00000 0.38466 39 A23 0.00692 -0.01292 -0.00228 0.38624 40 A24 -0.00693 -0.02840 0.00000 0.40649 41 A25 0.11029 -0.11403 0.00001 0.41530 42 A26 0.00058 -0.01882 -0.00357 0.50436 43 A27 0.04266 -0.01092 0.000001000.00000 44 A28 -0.01608 0.02702 0.000001000.00000 45 A29 -0.04445 0.03629 0.000001000.00000 46 A30 -0.02182 0.01380 0.000001000.00000 47 D1 0.05538 -0.04189 0.000001000.00000 48 D2 0.05442 -0.05149 0.000001000.00000 49 D3 0.16451 -0.11802 0.000001000.00000 50 D4 0.16356 -0.12763 0.000001000.00000 51 D5 -0.00584 0.03951 0.000001000.00000 52 D6 -0.00679 0.02990 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00432 -0.00090 0.000001000.00000 55 D9 0.01199 -0.00920 0.000001000.00000 56 D10 -0.01199 0.00920 0.000001000.00000 57 D11 -0.01631 0.00829 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00432 0.00090 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01631 -0.00829 0.000001000.00000 62 D16 0.05754 -0.05876 0.000001000.00000 63 D17 0.16616 -0.14398 0.000001000.00000 64 D18 -0.00417 -0.01784 0.000001000.00000 65 D19 0.05548 -0.05247 0.000001000.00000 66 D20 0.16411 -0.13769 0.000001000.00000 67 D21 -0.00622 -0.01156 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00368 -0.00800 0.000001000.00000 70 D24 0.01248 -0.01328 0.000001000.00000 71 D25 -0.01248 0.01328 0.000001000.00000 72 D26 -0.01616 0.00528 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00368 0.00800 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01616 -0.00528 0.000001000.00000 77 D31 -0.05754 0.05876 0.000001000.00000 78 D32 -0.05548 0.05247 0.000001000.00000 79 D33 0.00417 0.01784 0.000001000.00000 80 D34 0.00622 0.01156 0.000001000.00000 81 D35 -0.16616 0.14398 0.000001000.00000 82 D36 -0.16411 0.13769 0.000001000.00000 83 D37 -0.05538 0.04189 0.000001000.00000 84 D38 0.00583 -0.03950 0.000001000.00000 85 D39 -0.16451 0.11802 0.000001000.00000 86 D40 -0.05442 0.05149 0.000001000.00000 87 D41 0.00679 -0.02990 0.000001000.00000 88 D42 -0.16356 0.12763 0.000001000.00000 RFO step: Lambda0=5.773499185D-07 Lambda=-1.23497320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748515 RMS(Int)= 0.00003902 Iteration 2 RMS(Cart)= 0.00004361 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00047 0.00000 -0.00053 -0.00052 2.61350 R2 4.00857 0.00135 0.00000 -0.00464 -0.00464 4.00393 R3 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R5 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R6 2.03524 -0.00065 0.00000 -0.00061 -0.00061 2.03462 R7 4.00232 0.00221 0.00000 -0.01207 -0.01208 3.99025 R8 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R9 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R10 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R11 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R13 2.61403 -0.00047 0.00000 -0.00053 -0.00052 2.61350 R14 2.03524 -0.00065 0.00000 -0.00061 -0.00061 2.03462 R15 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80445 0.00006 0.00000 0.00332 0.00328 1.80773 A2 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A3 2.07018 0.00021 0.00000 0.00108 0.00109 2.07127 A4 1.75805 0.00052 0.00000 0.00396 0.00397 1.76202 A5 1.61520 -0.00086 0.00000 -0.00900 -0.00898 1.60622 A6 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 A7 2.10965 0.00165 0.00000 0.00512 0.00510 2.11475 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05490 -0.00091 0.00000 -0.00354 -0.00353 2.05137 A10 1.80581 -0.00013 0.00000 0.00453 0.00450 1.81031 A11 2.09050 -0.00013 0.00000 -0.00415 -0.00416 2.08633 A12 2.06839 0.00012 0.00000 0.00108 0.00105 2.06944 A13 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A14 1.60224 -0.00027 0.00000 0.00524 0.00524 1.60747 A15 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A16 1.80581 -0.00013 0.00000 0.00453 0.00450 1.81031 A17 1.60224 -0.00027 0.00000 0.00524 0.00524 1.60747 A18 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A19 2.06839 0.00012 0.00000 0.00108 0.00105 2.06944 A20 2.09050 -0.00013 0.00000 -0.00415 -0.00416 2.08633 A21 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A22 2.10965 0.00165 0.00000 0.00512 0.00510 2.11475 A23 2.05490 -0.00091 0.00000 -0.00354 -0.00353 2.05137 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80445 0.00006 0.00000 0.00332 0.00328 1.80773 A26 1.61520 -0.00086 0.00000 -0.00900 -0.00898 1.60622 A27 1.75805 0.00052 0.00000 0.00396 0.00397 1.76202 A28 2.07018 0.00021 0.00000 0.00108 0.00109 2.07127 A29 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A30 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 D1 1.13606 -0.00077 0.00000 -0.01114 -0.01115 1.12491 D2 -1.61338 -0.00057 0.00000 -0.01153 -0.01153 -1.62491 D3 3.07016 -0.00014 0.00000 -0.00400 -0.00401 3.06615 D4 0.32072 0.00006 0.00000 -0.00439 -0.00440 0.31632 D5 -0.61756 0.00014 0.00000 -0.00280 -0.00280 -0.62036 D6 2.91618 0.00034 0.00000 -0.00319 -0.00318 2.91300 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00095 -2.09728 D9 2.16763 0.00009 0.00000 0.00272 0.00273 2.17036 D10 -2.16763 -0.00009 0.00000 -0.00272 -0.00273 -2.17036 D11 2.01732 -0.00006 0.00000 -0.00177 -0.00178 2.01554 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00095 2.09729 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01732 0.00006 0.00000 0.00177 0.00178 -2.01554 D16 -1.13677 0.00087 0.00000 0.01052 0.01054 -1.12623 D17 -3.08190 0.00047 0.00000 0.00788 0.00790 -3.07400 D18 0.60166 0.00051 0.00000 0.01978 0.01979 0.62145 D19 1.61209 0.00071 0.00000 0.01144 0.01144 1.62353 D20 -0.33305 0.00031 0.00000 0.00879 0.00880 -0.32425 D21 -2.93267 0.00035 0.00000 0.02070 0.02069 -2.91198 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09276 0.00002 0.00000 0.00346 0.00346 2.09622 D24 -2.17432 0.00001 0.00000 0.00227 0.00227 -2.17205 D25 2.17432 -0.00001 0.00000 -0.00227 -0.00227 2.17205 D26 -2.01611 0.00001 0.00000 0.00119 0.00119 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09276 -0.00002 0.00000 -0.00346 -0.00346 -2.09622 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01611 -0.00001 0.00000 -0.00119 -0.00119 2.01492 D31 1.13677 -0.00087 0.00000 -0.01052 -0.01054 1.12623 D32 -1.61209 -0.00071 0.00000 -0.01144 -0.01144 -1.62353 D33 -0.60166 -0.00051 0.00000 -0.01978 -0.01979 -0.62145 D34 2.93267 -0.00035 0.00000 -0.02070 -0.02069 2.91198 D35 3.08190 -0.00047 0.00000 -0.00788 -0.00790 3.07400 D36 0.33305 -0.00031 0.00000 -0.00879 -0.00880 0.32425 D37 -1.13606 0.00077 0.00000 0.01114 0.01115 -1.12491 D38 0.61756 -0.00014 0.00000 0.00280 0.00280 0.62036 D39 -3.07016 0.00014 0.00000 0.00400 0.00401 -3.06615 D40 1.61338 0.00057 0.00000 0.01153 0.01153 1.62491 D41 -2.91618 -0.00034 0.00000 0.00319 0.00318 -2.91300 D42 -0.32072 -0.00006 0.00000 0.00439 0.00440 -0.31632 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.030063 0.001800 NO RMS Displacement 0.007490 0.001200 NO Predicted change in Energy=-6.182965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632400 1.463347 0.255540 2 6 0 -1.377505 0.309303 0.415868 3 6 0 -0.833947 -0.817730 1.006485 4 6 0 0.694410 -1.396322 -0.330671 5 6 0 0.626019 -0.449174 -1.337011 6 6 0 0.901199 0.882770 -1.086202 7 1 0 -1.056114 2.299967 -0.268366 8 1 0 -2.226715 0.171546 -0.231509 9 1 0 0.018505 -0.678430 -2.195847 10 1 0 1.668620 1.125570 -0.374209 11 1 0 0.773037 1.607503 -1.868686 12 1 0 0.079925 1.727005 1.015737 13 1 0 -1.415266 -1.719411 1.061590 14 1 0 -0.134605 -0.689127 1.812413 15 1 0 1.450802 -1.289317 0.425344 16 1 0 0.415045 -2.412314 -0.539746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383006 0.000000 3 C 2.409948 1.383650 0.000000 4 C 3.206521 2.785554 2.111547 0.000000 5 C 2.788830 2.768029 2.785554 1.383650 0.000000 6 C 2.118790 2.788830 3.206521 2.409948 1.383006 7 H 1.074218 2.129369 3.375595 4.090326 3.395489 8 H 2.108982 1.076676 2.109763 3.316778 3.121781 9 H 3.319667 3.121781 3.316778 2.109763 1.076676 10 H 2.409434 3.251061 3.456237 2.703872 2.119864 11 H 2.551152 3.395489 4.090326 3.375594 2.129369 12 H 1.074626 2.119864 2.703872 3.456237 3.251061 13 H 3.375284 2.129334 1.074243 2.548237 3.396120 14 H 2.702739 2.119434 1.074773 2.404204 3.248846 15 H 3.456258 3.248846 2.404204 1.074773 2.119434 16 H 4.092722 3.396120 2.548237 1.074243 2.129334 6 7 8 9 10 6 C 0.000000 7 H 2.551152 0.000000 8 H 3.319666 2.429370 0.000000 9 H 2.108982 3.706863 3.101950 0.000000 10 H 1.074626 2.968937 4.012999 3.048879 0.000000 11 H 1.074218 2.527118 3.706863 2.429370 1.807703 12 H 2.409434 1.807703 3.048879 4.012999 2.194910 13 H 4.092722 4.248902 2.430283 3.708132 4.434613 14 H 3.456258 3.756794 3.048820 4.011198 3.365422 15 H 2.702739 4.432699 4.011198 3.048820 2.553117 16 H 3.375284 4.944042 3.708131 2.430283 3.757057 11 12 13 14 15 11 H 0.000000 12 H 2.968937 0.000000 13 H 4.944042 3.757057 0.000000 14 H 4.432699 2.553117 1.807018 0.000000 15 H 3.756794 3.365422 2.967177 2.190366 0.000000 16 H 4.248902 4.434613 2.528721 2.967177 1.807018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059395 1.204941 0.179396 2 6 0 -1.384014 -0.000085 -0.416623 3 6 0 -1.055773 -1.205005 0.179124 4 6 0 1.055773 -1.205005 0.179124 5 6 0 1.384014 -0.000085 -0.416623 6 6 0 1.059395 1.204941 0.179396 7 1 0 -1.263559 2.124390 -0.337203 8 1 0 -1.550975 0.000098 -1.480275 9 1 0 1.550975 0.000098 -1.480275 10 1 0 1.097455 1.277015 1.250927 11 1 0 1.263559 2.124390 -0.337202 12 1 0 -1.097455 1.277015 1.250927 13 1 0 -1.264360 -2.124512 -0.335653 14 1 0 -1.095183 -1.276101 1.250818 15 1 0 1.095183 -1.276101 1.250818 16 1 0 1.264360 -2.124512 -0.335653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390196 3.8090999 2.4036874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3876783523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000000 0.000000 Ang= -0.02 deg. 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 canonical form, NReq=4724547. 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) = -231.602692041 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002715206 -0.000121179 0.001325625 2 6 0.001222693 0.001158178 0.000308151 3 6 -0.001209894 0.000105607 0.000777061 4 6 0.000812073 -0.000659851 -0.000991947 5 6 0.000683453 0.001362318 0.000779933 6 6 0.001296943 -0.001640059 -0.002184593 7 1 -0.000124271 -0.000097443 0.000111971 8 1 0.000063754 0.000092494 0.000385821 9 1 0.000387329 -0.000030004 0.000102725 10 1 -0.000367386 0.000034776 0.000182789 11 1 0.000069933 -0.000170964 -0.000057938 12 1 0.000198922 -0.000179611 -0.000312672 13 1 -0.000050739 0.000079417 -0.000094106 14 1 -0.000047872 -0.000029474 -0.000172340 15 1 -0.000167389 0.000015772 -0.000067775 16 1 -0.000052342 0.000080024 -0.000092703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715206 RMS 0.000779251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301527 RMS 0.000409593 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23345 0.00587 0.01392 0.01649 0.02000 Eigenvalues --- 0.02660 0.04134 0.04504 0.05295 0.06098 Eigenvalues --- 0.06223 0.06448 0.06604 0.06646 0.07200 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16144 0.19254 0.30446 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34598 0.38234 0.38469 0.40675 Eigenvalues --- 0.41590 0.493711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58179 -0.57382 -0.17044 -0.17044 0.16920 R10 D17 D35 D42 D4 1 0.16920 -0.13408 0.13408 0.13066 -0.13066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 -0.17044 0.00114 -0.23345 2 R2 -0.58399 0.58179 0.00000 0.00587 3 R3 0.00403 0.00479 0.00000 0.01392 4 R4 0.00295 0.00423 0.00054 0.01649 5 R5 -0.05323 0.16920 0.00000 0.02000 6 R6 -0.00005 -0.02287 0.00007 0.02660 7 R7 0.58178 -0.57382 0.00000 0.04134 8 R8 -0.00416 0.00641 0.00061 0.04504 9 R9 -0.00307 0.00301 0.00000 0.05295 10 R10 -0.05323 0.16920 -0.00020 0.06098 11 R11 -0.00307 0.00301 0.00000 0.06223 12 R12 -0.00416 0.00641 0.00000 0.06448 13 R13 0.05301 -0.17044 0.00023 0.06604 14 R14 -0.00005 -0.02287 0.00000 0.06646 15 R15 0.00295 0.00423 -0.00005 0.07200 16 R16 0.00403 0.00479 0.00000 0.07866 17 A1 0.11047 -0.10882 0.00007 0.08198 18 A2 -0.04494 0.03524 0.00000 0.08272 19 A3 -0.01560 0.02716 0.00024 0.08325 20 A4 0.04286 -0.00547 0.00000 0.08654 21 A5 0.00008 -0.02654 0.00051 0.09778 22 A6 -0.02158 0.01274 -0.00007 0.09973 23 A7 -0.00015 0.04970 0.00006 0.14863 24 A8 -0.00676 -0.02924 0.00000 0.14865 25 A9 0.00668 -0.01569 0.00000 0.15994 26 A10 -0.10912 0.08709 -0.00092 0.16144 27 A11 0.04552 -0.03572 0.00000 0.19254 28 A12 0.01609 -0.02144 0.00141 0.30446 29 A13 -0.04307 0.03625 -0.00013 0.34422 30 A14 -0.00149 0.00508 0.00000 0.34437 31 A15 0.02192 -0.01249 0.00000 0.34437 32 A16 -0.10912 0.08709 -0.00007 0.34439 33 A17 -0.00149 0.00508 0.00000 0.34441 34 A18 -0.04307 0.03625 0.00000 0.34441 35 A19 0.01609 -0.02144 -0.00016 0.34448 36 A20 0.04552 -0.03572 -0.00019 0.34470 37 A21 0.02192 -0.01249 0.00000 0.34598 38 A22 -0.00015 0.04970 -0.00104 0.38234 39 A23 0.00668 -0.01569 0.00000 0.38469 40 A24 -0.00676 -0.02924 0.00000 0.40675 41 A25 0.11047 -0.10882 -0.00091 0.41590 42 A26 0.00009 -0.02654 -0.00275 0.49371 43 A27 0.04286 -0.00547 0.000001000.00000 44 A28 -0.01560 0.02716 0.000001000.00000 45 A29 -0.04494 0.03524 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 0.05453 -0.05489 0.000001000.00000 48 D2 0.05373 -0.06423 0.000001000.00000 49 D3 0.16406 -0.12132 0.000001000.00000 50 D4 0.16327 -0.13066 0.000001000.00000 51 D5 -0.00630 0.03247 0.000001000.00000 52 D6 -0.00709 0.02313 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00376 -0.00068 0.000001000.00000 55 D9 0.01275 -0.00690 0.000001000.00000 56 D10 -0.01275 0.00690 0.000001000.00000 57 D11 -0.01651 0.00623 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00377 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01651 -0.00623 0.000001000.00000 62 D16 0.05722 -0.04472 0.000001000.00000 63 D17 0.16587 -0.13408 0.000001000.00000 64 D18 -0.00412 0.00589 0.000001000.00000 65 D19 0.05512 -0.03829 0.000001000.00000 66 D20 0.16377 -0.12765 0.000001000.00000 67 D21 -0.00622 0.01232 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00370 -0.00485 0.000001000.00000 70 D24 0.01267 -0.01160 0.000001000.00000 71 D25 -0.01267 0.01160 0.000001000.00000 72 D26 -0.01638 0.00675 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00370 0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00675 0.000001000.00000 77 D31 -0.05722 0.04472 0.000001000.00000 78 D32 -0.05512 0.03829 0.000001000.00000 79 D33 0.00412 -0.00589 0.000001000.00000 80 D34 0.00622 -0.01232 0.000001000.00000 81 D35 -0.16586 0.13408 0.000001000.00000 82 D36 -0.16377 0.12765 0.000001000.00000 83 D37 -0.05453 0.05489 0.000001000.00000 84 D38 0.00630 -0.03247 0.000001000.00000 85 D39 -0.16406 0.12132 0.000001000.00000 86 D40 -0.05373 0.06423 0.000001000.00000 87 D41 0.00709 -0.02313 0.000001000.00000 88 D42 -0.16327 0.13066 0.000001000.00000 RFO step: Lambda0=5.559768886D-06 Lambda=-6.30725929D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444703 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61165 R2 4.00393 0.00230 0.00000 0.00831 0.00831 4.01225 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R5 2.61472 -0.00010 0.00000 -0.00016 -0.00016 2.61456 R6 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03543 R7 3.99025 0.00138 0.00000 0.00965 0.00965 3.99989 R8 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R9 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R10 2.61472 -0.00010 0.00000 -0.00016 -0.00016 2.61456 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R13 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61165 R14 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03543 R15 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A2 2.08738 -0.00010 0.00000 -0.00040 -0.00041 2.08698 A3 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A4 1.76202 0.00034 0.00000 0.00274 0.00274 1.76476 A5 1.60622 -0.00045 0.00000 -0.00409 -0.00409 1.60213 A6 1.99916 0.00007 0.00000 0.00002 0.00002 1.99918 A7 2.11475 0.00069 0.00000 -0.00014 -0.00014 2.11461 A8 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A9 2.05137 -0.00034 0.00000 0.00013 0.00013 2.05150 A10 1.81031 0.00004 0.00000 0.00102 0.00102 1.81132 A11 2.08633 -0.00009 0.00000 -0.00229 -0.00229 2.08404 A12 2.06944 0.00004 0.00000 0.00229 0.00228 2.07172 A13 1.76621 0.00021 0.00000 -0.00379 -0.00379 1.76242 A14 1.60747 -0.00028 0.00000 0.00318 0.00318 1.61065 A15 1.99773 0.00006 0.00000 -0.00003 -0.00003 1.99771 A16 1.81031 0.00004 0.00000 0.00102 0.00102 1.81132 A17 1.60747 -0.00028 0.00000 0.00318 0.00318 1.61065 A18 1.76621 0.00021 0.00000 -0.00379 -0.00379 1.76242 A19 2.06944 0.00004 0.00000 0.00229 0.00228 2.07172 A20 2.08633 -0.00009 0.00000 -0.00229 -0.00229 2.08404 A21 1.99773 0.00006 0.00000 -0.00003 -0.00003 1.99771 A22 2.11475 0.00069 0.00000 -0.00014 -0.00014 2.11461 A23 2.05137 -0.00034 0.00000 0.00013 0.00013 2.05150 A24 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A25 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A26 1.60622 -0.00045 0.00000 -0.00409 -0.00409 1.60213 A27 1.76202 0.00034 0.00000 0.00274 0.00274 1.76476 A28 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A29 2.08738 -0.00010 0.00000 -0.00040 -0.00041 2.08698 A30 1.99916 0.00007 0.00000 0.00002 0.00002 1.99918 D1 1.12491 -0.00042 0.00000 -0.00237 -0.00237 1.12255 D2 -1.62491 -0.00035 0.00000 -0.00649 -0.00649 -1.63140 D3 3.06615 -0.00006 0.00000 0.00186 0.00186 3.06801 D4 0.31632 0.00000 0.00000 -0.00226 -0.00226 0.31406 D5 -0.62036 0.00010 0.00000 0.00156 0.00156 -0.61879 D6 2.91300 0.00016 0.00000 -0.00255 -0.00256 2.91045 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09728 0.00003 0.00000 0.00072 0.00073 -2.09656 D9 2.17036 0.00002 0.00000 0.00130 0.00130 2.17166 D10 -2.17036 -0.00002 0.00000 -0.00130 -0.00130 -2.17166 D11 2.01554 0.00001 0.00000 -0.00057 -0.00057 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09729 -0.00003 0.00000 -0.00072 -0.00073 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01554 -0.00001 0.00000 0.00057 0.00057 -2.01496 D16 -1.12623 0.00039 0.00000 0.00258 0.00258 -1.12364 D17 -3.07400 0.00014 0.00000 0.00771 0.00771 -3.06629 D18 0.62145 0.00010 0.00000 0.00777 0.00777 0.62922 D19 1.62353 0.00032 0.00000 0.00699 0.00698 1.63051 D20 -0.32425 0.00007 0.00000 0.01211 0.01211 -0.31214 D21 -2.91198 0.00003 0.00000 0.01217 0.01217 -2.89981 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 -0.00003 0.00000 0.00355 0.00355 2.09977 D24 -2.17205 -0.00001 0.00000 0.00376 0.00376 -2.16829 D25 2.17205 0.00001 0.00000 -0.00376 -0.00376 2.16829 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00020 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09622 0.00003 0.00000 -0.00355 -0.00355 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00020 2.01512 D31 1.12623 -0.00039 0.00000 -0.00258 -0.00258 1.12364 D32 -1.62353 -0.00032 0.00000 -0.00699 -0.00698 -1.63051 D33 -0.62145 -0.00010 0.00000 -0.00777 -0.00777 -0.62922 D34 2.91198 -0.00003 0.00000 -0.01217 -0.01217 2.89981 D35 3.07400 -0.00014 0.00000 -0.00771 -0.00771 3.06629 D36 0.32425 -0.00007 0.00000 -0.01211 -0.01211 0.31214 D37 -1.12491 0.00042 0.00000 0.00237 0.00237 -1.12255 D38 0.62036 -0.00010 0.00000 -0.00156 -0.00156 0.61879 D39 -3.06615 0.00006 0.00000 -0.00186 -0.00186 -3.06801 D40 1.62491 0.00035 0.00000 0.00649 0.00649 1.63140 D41 -2.91300 -0.00016 0.00000 0.00255 0.00256 -2.91045 D42 -0.31632 0.00000 0.00000 0.00226 0.00226 -0.31407 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.017237 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-2.879760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634668 1.463757 0.256244 2 6 0 -1.379470 0.311038 0.419028 3 6 0 -0.834829 -0.815864 1.008701 4 6 0 0.697223 -1.395855 -0.331688 5 6 0 0.629698 -0.449575 -1.338788 6 6 0 0.902115 0.881975 -1.088285 7 1 0 -1.060236 2.300606 -0.265380 8 1 0 -2.233427 0.173895 -0.222926 9 1 0 0.027626 -0.682075 -2.201116 10 1 0 1.666275 1.126508 -0.373812 11 1 0 0.776226 1.605375 -1.872096 12 1 0 0.080773 1.726733 1.013340 13 1 0 -1.415590 -1.718113 1.058349 14 1 0 -0.138671 -0.689775 1.817454 15 1 0 1.455360 -1.293230 0.422839 16 1 0 0.412604 -2.410215 -0.541134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382024 0.000000 3 C 2.408927 1.383566 0.000000 4 C 3.208891 2.791005 2.116652 0.000000 5 C 2.793491 2.775825 2.791005 1.383566 0.000000 6 C 2.123189 2.793491 3.208891 2.408927 1.382024 7 H 1.074019 2.128076 3.374386 4.093518 3.401703 8 H 2.109355 1.077105 2.110119 3.326357 3.135498 9 H 3.328941 3.135498 3.326357 2.110119 1.077105 10 H 2.409367 3.251176 3.455383 2.702434 2.118894 11 H 2.557442 3.401703 4.093518 3.374386 2.128076 12 H 1.074341 2.118894 2.702434 3.455383 3.251176 13 H 3.373056 2.127790 1.074151 2.549516 3.396860 14 H 2.705751 2.120567 1.074531 2.411655 3.257292 15 H 3.463661 3.257292 2.411655 1.074531 2.120567 16 H 4.091485 3.396860 2.549516 1.074151 2.127790 6 7 8 9 10 6 C 0.000000 7 H 2.557442 0.000000 8 H 3.328941 2.429215 0.000000 9 H 2.109355 3.718455 3.123825 0.000000 10 H 1.074341 2.970543 4.017202 3.048800 0.000000 11 H 1.074019 2.537218 3.718455 2.429215 1.807307 12 H 2.409367 1.807307 3.048800 4.017202 2.190498 13 H 4.091485 4.246014 2.426977 3.712191 4.431799 14 H 3.463661 3.758970 3.049111 4.022017 3.370216 15 H 2.705751 4.440442 4.022017 3.049111 2.556221 16 H 3.373056 4.943393 3.712191 2.426977 3.756074 11 12 13 14 15 11 H 0.000000 12 H 2.970543 0.000000 13 H 4.943393 3.756074 0.000000 14 H 4.440442 2.556221 1.806721 0.000000 15 H 3.758970 3.370216 2.970985 2.202281 0.000000 16 H 4.246014 4.431799 2.525795 2.970985 1.806721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061595 1.204468 0.178977 2 6 0 -1.387913 0.000392 -0.415756 3 6 0 -1.058326 -1.204457 0.179196 4 6 0 1.058326 -1.204457 0.179196 5 6 0 1.387913 0.000392 -0.415756 6 6 0 1.061595 1.204468 0.178977 7 1 0 -1.268609 2.123644 -0.336557 8 1 0 -1.561913 -0.000157 -1.478714 9 1 0 1.561913 -0.000157 -1.478714 10 1 0 1.095249 1.276339 1.250383 11 1 0 1.268609 2.123644 -0.336557 12 1 0 -1.095249 1.276339 1.250383 13 1 0 -1.262898 -2.122365 -0.339837 14 1 0 -1.101141 -1.279876 1.250221 15 1 0 1.101141 -1.279876 1.250221 16 1 0 1.262898 -2.122365 -0.339837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430295 3.7926927 2.3975687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2489167054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602722944 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002626881 0.000559993 0.001325107 2 6 0.001160375 0.000600236 -0.000226257 3 6 -0.001136866 -0.000676970 0.000279880 4 6 0.000042379 -0.001123398 -0.000751843 5 6 -0.000024782 0.001048898 0.000810640 6 6 0.001562441 -0.001025962 -0.002340121 7 1 -0.000017044 0.000051842 -0.000098236 8 1 0.000534963 0.000111553 0.000322657 9 1 0.000314465 0.000195026 0.000515571 10 1 -0.000250983 0.000078438 0.000316534 11 1 -0.000068678 0.000071389 -0.000053063 12 1 0.000333284 -0.000142750 -0.000194640 13 1 -0.000128653 0.000009236 0.000239903 14 1 0.000430839 0.000035782 -0.000379827 15 1 -0.000354593 0.000333124 0.000307345 16 1 0.000229735 -0.000126439 -0.000073650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626881 RMS 0.000751307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702683 RMS 0.000357543 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23454 0.00585 0.01324 0.01390 0.01996 Eigenvalues --- 0.02833 0.04029 0.04137 0.05296 0.06221 Eigenvalues --- 0.06253 0.06446 0.06633 0.06649 0.07373 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09751 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16308 0.19256 0.29421 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37825 0.38489 0.40683 Eigenvalues --- 0.41513 0.475891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.60682 -0.54919 -0.17429 -0.17429 0.17104 R10 D4 D42 D39 D3 1 0.17104 -0.14361 0.14361 0.11667 -0.11667 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05305 -0.17429 0.00162 -0.23454 2 R2 -0.58347 0.60682 0.00000 0.00585 3 R3 0.00406 0.00427 0.00031 0.01324 4 R4 0.00298 0.00313 0.00000 0.01390 5 R5 -0.05316 0.17104 0.00000 0.01996 6 R6 -0.00002 -0.02166 0.00046 0.02833 7 R7 0.58237 -0.54919 -0.00018 0.04029 8 R8 -0.00413 0.00668 0.00000 0.04137 9 R9 -0.00304 0.00294 0.00000 0.05296 10 R10 -0.05316 0.17104 0.00000 0.06221 11 R11 -0.00304 0.00294 -0.00011 0.06253 12 R12 -0.00413 0.00668 0.00000 0.06446 13 R13 0.05305 -0.17429 0.00005 0.06633 14 R14 -0.00002 -0.02166 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07373 16 R16 0.00406 0.00427 0.00000 0.07867 17 A1 0.11018 -0.10421 -0.00005 0.08209 18 A2 -0.04522 0.03532 0.00000 0.08277 19 A3 -0.01543 0.02887 -0.00034 0.08318 20 A4 0.04288 0.00543 0.00000 0.08658 21 A5 0.00038 -0.04691 0.00004 0.09751 22 A6 -0.02152 0.01300 -0.00019 0.10034 23 A7 -0.00003 0.05517 0.00000 0.14885 24 A8 -0.00675 -0.02560 -0.00003 0.14886 25 A9 0.00668 -0.01854 0.00000 0.16008 26 A10 -0.10952 0.09122 -0.00023 0.16308 27 A11 0.04525 -0.04587 0.00000 0.19256 28 A12 0.01636 -0.01225 0.00164 0.29421 29 A13 -0.04329 0.02282 0.00006 0.34423 30 A14 -0.00089 0.02097 0.00000 0.34437 31 A15 0.02195 -0.01426 0.00000 0.34437 32 A16 -0.10952 0.09122 0.00000 0.34439 33 A17 -0.00089 0.02097 0.00000 0.34441 34 A18 -0.04329 0.02282 0.00000 0.34441 35 A19 0.01636 -0.01225 -0.00001 0.34448 36 A20 0.04525 -0.04587 0.00011 0.34477 37 A21 0.02195 -0.01426 0.00000 0.34598 38 A22 -0.00003 0.05517 -0.00175 0.37825 39 A23 0.00668 -0.01854 0.00000 0.38489 40 A24 -0.00675 -0.02560 0.00000 0.40683 41 A25 0.11018 -0.10421 0.00002 0.41513 42 A26 0.00038 -0.04691 -0.00150 0.47589 43 A27 0.04288 0.00543 0.000001000.00000 44 A28 -0.01543 0.02887 0.000001000.00000 45 A29 -0.04522 0.03532 0.000001000.00000 46 A30 -0.02152 0.01300 0.000001000.00000 47 D1 0.05516 -0.06705 0.000001000.00000 48 D2 0.05404 -0.09398 0.000001000.00000 49 D3 0.16448 -0.11667 0.000001000.00000 50 D4 0.16336 -0.14361 0.000001000.00000 51 D5 -0.00582 0.04115 0.000001000.00000 52 D6 -0.00694 0.01422 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00353 0.00235 0.000001000.00000 55 D9 0.01299 -0.00079 0.000001000.00000 56 D10 -0.01299 0.00079 0.000001000.00000 57 D11 -0.01652 0.00314 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00353 -0.00235 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.00314 0.000001000.00000 62 D16 0.05653 -0.03223 0.000001000.00000 63 D17 0.16532 -0.10241 0.000001000.00000 64 D18 -0.00473 0.04339 0.000001000.00000 65 D19 0.05478 -0.00682 0.000001000.00000 66 D20 0.16358 -0.07701 0.000001000.00000 67 D21 -0.00647 0.06879 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00390 0.01091 0.000001000.00000 70 D24 0.01253 0.00427 0.000001000.00000 71 D25 -0.01253 -0.00427 0.000001000.00000 72 D26 -0.01644 0.00663 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00390 -0.01091 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01644 -0.00663 0.000001000.00000 77 D31 -0.05653 0.03223 0.000001000.00000 78 D32 -0.05478 0.00682 0.000001000.00000 79 D33 0.00473 -0.04339 0.000001000.00000 80 D34 0.00647 -0.06879 0.000001000.00000 81 D35 -0.16532 0.10241 0.000001000.00000 82 D36 -0.16357 0.07701 0.000001000.00000 83 D37 -0.05517 0.06705 0.000001000.00000 84 D38 0.00582 -0.04115 0.000001000.00000 85 D39 -0.16448 0.11667 0.000001000.00000 86 D40 -0.05404 0.09398 0.000001000.00000 87 D41 0.00694 -0.01422 0.000001000.00000 88 D42 -0.16336 0.14361 0.000001000.00000 RFO step: Lambda0=1.117400482D-05 Lambda=-4.07229650D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209385 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61165 -0.00057 0.00000 0.00077 0.00077 2.61241 R2 4.01225 0.00170 0.00000 0.00217 0.00217 4.01442 R3 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R5 2.61456 0.00032 0.00000 -0.00091 -0.00091 2.61365 R6 2.03543 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R7 3.99989 0.00030 0.00000 0.01259 0.01259 4.01248 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R10 2.61456 0.00032 0.00000 -0.00091 -0.00091 2.61365 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61165 -0.00057 0.00000 0.00077 0.00077 2.61241 R14 2.03543 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 A1 1.80916 -0.00031 0.00000 -0.00175 -0.00175 1.80742 A2 2.08698 0.00006 0.00000 0.00126 0.00125 2.08823 A3 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A4 1.76476 0.00026 0.00000 0.00061 0.00061 1.76537 A5 1.60213 -0.00031 0.00000 -0.00307 -0.00307 1.59905 A6 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 A7 2.11461 0.00120 0.00000 0.00416 0.00415 2.11876 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05223 A9 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A10 1.81132 -0.00012 0.00000 -0.00365 -0.00364 1.80768 A11 2.08404 0.00005 0.00000 0.00132 0.00130 2.08535 A12 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A13 1.76242 0.00029 0.00000 -0.00271 -0.00272 1.75970 A14 1.61065 -0.00038 0.00000 -0.00165 -0.00165 1.60900 A15 1.99771 0.00005 0.00000 0.00125 0.00124 1.99895 A16 1.81132 -0.00012 0.00000 -0.00365 -0.00364 1.80768 A17 1.61065 -0.00038 0.00000 -0.00165 -0.00165 1.60900 A18 1.76242 0.00029 0.00000 -0.00271 -0.00272 1.75970 A19 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A20 2.08404 0.00005 0.00000 0.00132 0.00130 2.08535 A21 1.99771 0.00005 0.00000 0.00125 0.00124 1.99895 A22 2.11461 0.00120 0.00000 0.00416 0.00415 2.11876 A23 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05223 A25 1.80916 -0.00031 0.00000 -0.00175 -0.00175 1.80742 A26 1.60213 -0.00031 0.00000 -0.00307 -0.00307 1.59905 A27 1.76476 0.00026 0.00000 0.00061 0.00061 1.76537 A28 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A29 2.08698 0.00006 0.00000 0.00126 0.00125 2.08823 A30 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 D1 1.12255 -0.00028 0.00000 0.00378 0.00378 1.12632 D2 -1.63140 -0.00031 0.00000 -0.00443 -0.00443 -1.63584 D3 3.06801 -0.00015 0.00000 0.00392 0.00392 3.07193 D4 0.31406 -0.00018 0.00000 -0.00429 -0.00429 0.30977 D5 -0.61879 0.00024 0.00000 0.00836 0.00836 -0.61043 D6 2.91045 0.00020 0.00000 0.00015 0.00015 2.91059 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00004 0.00000 0.00087 0.00087 -2.09569 D9 2.17166 0.00005 0.00000 0.00094 0.00094 2.17261 D10 -2.17166 -0.00005 0.00000 -0.00094 -0.00094 -2.17261 D11 2.01496 -0.00001 0.00000 -0.00007 -0.00007 2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00087 -0.00087 2.09569 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00007 0.00007 -2.01489 D16 -1.12364 0.00018 0.00000 -0.00281 -0.00282 -1.12646 D17 -3.06629 -0.00012 0.00000 0.00248 0.00249 -3.06381 D18 0.62922 -0.00034 0.00000 -0.00636 -0.00637 0.62285 D19 1.63051 0.00021 0.00000 0.00555 0.00555 1.63606 D20 -0.31214 -0.00009 0.00000 0.01085 0.01085 -0.30129 D21 -2.89981 -0.00031 0.00000 0.00200 0.00200 -2.89781 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09977 -0.00013 0.00000 0.00064 0.00064 2.10041 D24 -2.16829 -0.00013 0.00000 0.00117 0.00117 -2.16712 D25 2.16829 0.00013 0.00000 -0.00117 -0.00117 2.16712 D26 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09977 0.00013 0.00000 -0.00064 -0.00064 -2.10041 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D31 1.12364 -0.00018 0.00000 0.00281 0.00282 1.12646 D32 -1.63051 -0.00021 0.00000 -0.00555 -0.00555 -1.63606 D33 -0.62922 0.00034 0.00000 0.00636 0.00637 -0.62285 D34 2.89981 0.00031 0.00000 -0.00200 -0.00200 2.89781 D35 3.06629 0.00012 0.00000 -0.00248 -0.00249 3.06381 D36 0.31214 0.00009 0.00000 -0.01085 -0.01085 0.30129 D37 -1.12255 0.00028 0.00000 -0.00378 -0.00378 -1.12632 D38 0.61879 -0.00024 0.00000 -0.00836 -0.00836 0.61043 D39 -3.06801 0.00015 0.00000 -0.00392 -0.00392 -3.07193 D40 1.63140 0.00031 0.00000 0.00443 0.00443 1.63584 D41 -2.91045 -0.00020 0.00000 -0.00015 -0.00015 -2.91060 D42 -0.31407 0.00018 0.00000 0.00429 0.00429 -0.30977 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.005323 0.001800 NO RMS Displacement 0.002095 0.001200 NO Predicted change in Energy=-1.480320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635215 1.465385 0.255821 2 6 0 -1.377688 0.310674 0.418576 3 6 0 -0.837128 -0.815959 1.011376 4 6 0 0.699747 -1.397776 -0.333233 5 6 0 0.629054 -0.449021 -1.337118 6 6 0 0.902400 0.883288 -1.089434 7 1 0 -1.061542 2.302106 -0.265568 8 1 0 -2.233331 0.173903 -0.220467 9 1 0 0.029879 -0.682883 -2.200544 10 1 0 1.664281 1.129262 -0.372978 11 1 0 0.776711 1.606196 -1.873851 12 1 0 0.082725 1.727994 1.010722 13 1 0 -1.417167 -1.718917 1.057647 14 1 0 -0.139861 -0.691738 1.819405 15 1 0 1.456427 -1.296046 0.422816 16 1 0 0.411717 -2.411281 -0.542440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382430 0.000000 3 C 2.411672 1.383083 0.000000 4 C 3.213534 2.792804 2.123315 0.000000 5 C 2.792988 2.772475 2.792804 1.383083 0.000000 6 C 2.124337 2.792988 3.213534 2.411672 1.382430 7 H 1.074106 2.129273 3.376874 4.098273 3.402211 8 H 2.109206 1.076664 2.108707 3.329540 3.134995 9 H 3.330336 3.134994 3.329540 2.108707 1.076664 10 H 2.407499 3.248111 3.457943 2.705149 2.119491 11 H 2.559076 3.402211 4.098274 3.376874 2.129273 12 H 1.074373 2.119491 2.705149 3.457943 3.248111 13 H 3.375523 2.128194 1.074207 2.553234 3.396257 14 H 2.709861 2.121171 1.074487 2.416046 3.257879 15 H 3.468192 3.257879 2.416046 1.074487 2.121171 16 H 4.094120 3.396257 2.553234 1.074207 2.128194 6 7 8 9 10 6 C 0.000000 7 H 2.559076 0.000000 8 H 3.330336 2.429891 0.000000 9 H 2.109206 3.720953 3.126804 0.000000 10 H 1.074373 2.969379 4.015887 3.048793 0.000000 11 H 1.074106 2.539693 3.720953 2.429891 1.807724 12 H 2.407499 1.807724 3.048793 4.015887 2.185045 13 H 4.094120 4.248058 2.425380 3.712562 4.433299 14 H 3.468192 3.762938 3.048446 4.023540 3.373056 15 H 2.709861 4.445305 4.023540 3.048446 2.560979 16 H 3.375523 4.946025 3.712562 2.425380 3.759399 11 12 13 14 15 11 H 0.000000 12 H 2.969379 0.000000 13 H 4.946025 3.759399 0.000000 14 H 4.445305 2.560979 1.807453 0.000000 15 H 3.762938 3.373057 2.973109 2.205399 0.000000 16 H 4.248058 4.433299 2.526749 2.973109 1.807453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062169 1.205975 0.178561 2 6 0 -1.386237 0.000288 -0.415081 3 6 0 -1.061658 -1.205697 0.179198 4 6 0 1.061658 -1.205697 0.179198 5 6 0 1.386237 0.000288 -0.415081 6 6 0 1.062169 1.205975 0.178561 7 1 0 -1.269847 2.124952 -0.337244 8 1 0 -1.563402 -0.000841 -1.477069 9 1 0 1.563402 -0.000841 -1.477069 10 1 0 1.092523 1.278274 1.250068 11 1 0 1.269847 2.124952 -0.337244 12 1 0 -1.092523 1.278274 1.250068 13 1 0 -1.263375 -2.123098 -0.341960 14 1 0 -1.102700 -1.282684 1.250138 15 1 0 1.102700 -1.282684 1.250137 16 1 0 1.263375 -2.123098 -0.341960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358548 3.7905486 2.3941482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1573513636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602740491 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001709546 -0.000067828 0.000970218 2 6 0.000460541 0.000515995 0.000791112 3 6 -0.001093604 0.000039444 0.000000034 4 6 0.000067947 -0.000400287 -0.001016209 5 6 0.000907894 0.000346641 0.000399729 6 6 0.000944222 -0.001072469 -0.001351561 7 1 -0.000089012 -0.000107914 -0.000016426 8 1 0.000417345 0.000069710 -0.000093968 9 1 -0.000078435 0.000257397 0.000339790 10 1 -0.000041378 -0.000005091 0.000038109 11 1 -0.000053612 -0.000121316 -0.000047399 12 1 0.000034895 -0.000033967 -0.000028621 13 1 -0.000187953 0.000206474 0.000308964 14 1 0.000487721 0.000013940 -0.000461820 15 1 -0.000441140 0.000365580 0.000350839 16 1 0.000374116 -0.000006310 -0.000182790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709546 RMS 0.000540288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582505 RMS 0.000298462 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22797 0.00585 0.00818 0.01394 0.01872 Eigenvalues --- 0.01989 0.04101 0.04115 0.05289 0.06233 Eigenvalues --- 0.06248 0.06436 0.06631 0.06845 0.07365 Eigenvalues --- 0.07866 0.08199 0.08273 0.08338 0.08659 Eigenvalues --- 0.09716 0.10054 0.14934 0.14943 0.15965 Eigenvalues --- 0.17058 0.19256 0.28355 0.34424 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34598 0.37215 0.38485 0.40689 Eigenvalues --- 0.41555 0.471691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.64540 -0.50240 -0.17488 -0.17488 0.16988 R10 D4 D42 A1 A25 1 0.16988 -0.15382 0.15382 -0.11700 -0.11700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 -0.17488 0.00095 -0.22797 2 R2 -0.58268 0.64540 0.00000 0.00585 3 R3 0.00411 0.00375 0.00048 0.00818 4 R4 0.00303 0.00245 0.00000 0.01394 5 R5 -0.05308 0.16988 0.00044 0.01872 6 R6 0.00001 -0.02094 0.00000 0.01989 7 R7 0.58327 -0.50240 0.00009 0.04101 8 R8 -0.00408 0.00642 0.00000 0.04115 9 R9 -0.00300 0.00239 0.00000 0.05289 10 R10 -0.05308 0.16988 0.00000 0.06233 11 R11 -0.00300 0.00239 0.00007 0.06248 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05314 -0.17488 0.00000 0.06631 14 R14 0.00001 -0.02094 0.00020 0.06845 15 R15 0.00303 0.00245 -0.00011 0.07365 16 R16 0.00411 0.00375 0.00000 0.07866 17 A1 0.10965 -0.11700 -0.00017 0.08199 18 A2 -0.04505 0.04159 0.00000 0.08273 19 A3 -0.01508 0.03182 0.00029 0.08338 20 A4 0.04293 -0.00011 0.00000 0.08659 21 A5 0.00077 -0.05819 0.00008 0.09716 22 A6 -0.02131 0.01855 0.00009 0.10054 23 A7 0.00009 0.06007 0.00000 0.14934 24 A8 -0.00677 -0.02315 -0.00004 0.14943 25 A9 0.00675 -0.01835 0.00000 0.15965 26 A10 -0.11005 0.07711 -0.00093 0.17058 27 A11 0.04467 -0.04234 0.00000 0.19256 28 A12 0.01587 -0.00238 0.00108 0.28355 29 A13 -0.04326 0.00495 -0.00003 0.34424 30 A14 -0.00018 0.01883 0.00000 0.34437 31 A15 0.02161 -0.00818 0.00000 0.34437 32 A16 -0.11005 0.07711 0.00001 0.34439 33 A17 -0.00018 0.01883 0.00000 0.34441 34 A18 -0.04326 0.00495 0.00000 0.34441 35 A19 0.01587 -0.00238 0.00004 0.34451 36 A20 0.04467 -0.04234 -0.00008 0.34487 37 A21 0.02161 -0.00818 0.00000 0.34598 38 A22 0.00009 0.06006 -0.00069 0.37215 39 A23 0.00675 -0.01835 0.00000 0.38485 40 A24 -0.00677 -0.02315 0.00000 0.40689 41 A25 0.10965 -0.11700 -0.00026 0.41555 42 A26 0.00077 -0.05819 -0.00193 0.47169 43 A27 0.04293 -0.00011 0.000001000.00000 44 A28 -0.01508 0.03182 0.000001000.00000 45 A29 -0.04505 0.04159 0.000001000.00000 46 A30 -0.02131 0.01855 0.000001000.00000 47 D1 0.05602 -0.04102 0.000001000.00000 48 D2 0.05443 -0.09113 0.000001000.00000 49 D3 0.16530 -0.10372 0.000001000.00000 50 D4 0.16371 -0.15382 0.000001000.00000 51 D5 -0.00514 0.08715 0.000001000.00000 52 D6 -0.00673 0.03704 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00339 0.00414 0.000001000.00000 55 D9 0.01295 -0.00141 0.000001000.00000 56 D10 -0.01295 0.00141 0.000001000.00000 57 D11 -0.01633 0.00555 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00339 -0.00414 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01633 -0.00555 0.000001000.00000 62 D16 0.05530 -0.05733 0.000001000.00000 63 D17 0.16468 -0.09719 0.000001000.00000 64 D18 -0.00572 0.01074 0.000001000.00000 65 D19 0.05408 -0.00829 0.000001000.00000 66 D20 0.16346 -0.04815 0.000001000.00000 67 D21 -0.00693 0.05978 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00390 0.01752 0.000001000.00000 70 D24 0.01248 0.01411 0.000001000.00000 71 D25 -0.01248 -0.01411 0.000001000.00000 72 D26 -0.01637 0.00340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00390 -0.01752 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01637 -0.00340 0.000001000.00000 77 D31 -0.05530 0.05732 0.000001000.00000 78 D32 -0.05408 0.00829 0.000001000.00000 79 D33 0.00572 -0.01074 0.000001000.00000 80 D34 0.00693 -0.05978 0.000001000.00000 81 D35 -0.16468 0.09719 0.000001000.00000 82 D36 -0.16346 0.04815 0.000001000.00000 83 D37 -0.05602 0.04102 0.000001000.00000 84 D38 0.00514 -0.08715 0.000001000.00000 85 D39 -0.16530 0.10372 0.000001000.00000 86 D40 -0.05443 0.09113 0.000001000.00000 87 D41 0.00673 -0.03704 0.000001000.00000 88 D42 -0.16371 0.15382 0.000001000.00000 RFO step: Lambda0=3.936487799D-06 Lambda=-5.97585005D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428177 RMS(Int)= 0.00002594 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00002007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61088 R2 4.01442 0.00158 0.00000 0.01904 0.01904 4.03346 R3 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R4 2.03027 -0.00001 0.00000 -0.00011 -0.00011 2.03016 R5 2.61365 -0.00041 0.00000 -0.00389 -0.00389 2.60976 R6 2.03460 -0.00028 0.00000 0.00031 0.00031 2.03491 R7 4.01248 0.00074 0.00000 0.03304 0.03303 4.04552 R8 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R9 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03012 R10 2.61365 -0.00041 0.00000 -0.00389 -0.00389 2.60976 R11 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03012 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R13 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61088 R14 2.03460 -0.00028 0.00000 0.00031 0.00031 2.03491 R15 2.03027 -0.00001 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 A1 1.80742 -0.00001 0.00000 -0.00181 -0.00181 1.80561 A2 2.08823 -0.00009 0.00000 0.00017 0.00017 2.08840 A3 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A4 1.76537 0.00020 0.00000 -0.00029 -0.00030 1.76508 A5 1.59905 -0.00019 0.00000 -0.00332 -0.00332 1.59574 A6 1.99973 0.00006 0.00000 0.00187 0.00187 2.00160 A7 2.11876 0.00037 0.00000 0.00019 0.00017 2.11893 A8 2.05223 -0.00025 0.00000 0.00178 0.00175 2.05398 A9 2.05051 -0.00015 0.00000 0.00254 0.00252 2.05302 A10 1.80768 0.00011 0.00000 -0.00435 -0.00435 1.80334 A11 2.08535 -0.00007 0.00000 0.00095 0.00089 2.08624 A12 2.07347 0.00003 0.00000 0.00490 0.00484 2.07831 A13 1.75970 0.00031 0.00000 -0.00582 -0.00581 1.75389 A14 1.60900 -0.00052 0.00000 -0.00891 -0.00890 1.60010 A15 1.99895 0.00009 0.00000 0.00421 0.00414 2.00308 A16 1.80768 0.00011 0.00000 -0.00435 -0.00435 1.80334 A17 1.60900 -0.00052 0.00000 -0.00891 -0.00890 1.60010 A18 1.75970 0.00031 0.00000 -0.00582 -0.00581 1.75389 A19 2.07347 0.00003 0.00000 0.00490 0.00484 2.07831 A20 2.08535 -0.00007 0.00000 0.00095 0.00089 2.08624 A21 1.99895 0.00009 0.00000 0.00421 0.00414 2.00308 A22 2.11876 0.00037 0.00000 0.00019 0.00017 2.11893 A23 2.05051 -0.00015 0.00000 0.00254 0.00252 2.05302 A24 2.05223 -0.00025 0.00000 0.00178 0.00175 2.05398 A25 1.80742 -0.00001 0.00000 -0.00181 -0.00181 1.80561 A26 1.59905 -0.00019 0.00000 -0.00332 -0.00332 1.59574 A27 1.76537 0.00020 0.00000 -0.00029 -0.00030 1.76508 A28 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A29 2.08823 -0.00009 0.00000 0.00017 0.00017 2.08840 A30 1.99973 0.00006 0.00000 0.00187 0.00187 2.00160 D1 1.12632 -0.00035 0.00000 0.00697 0.00697 1.13329 D2 -1.63584 -0.00019 0.00000 -0.00690 -0.00690 -1.64274 D3 3.07193 -0.00015 0.00000 0.00540 0.00540 3.07733 D4 0.30977 0.00000 0.00000 -0.00847 -0.00847 0.30130 D5 -0.61043 -0.00013 0.00000 0.01172 0.01172 -0.59871 D6 2.91059 0.00003 0.00000 -0.00215 -0.00215 2.90844 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09569 0.00002 0.00000 0.00045 0.00045 -2.09524 D9 2.17261 -0.00002 0.00000 -0.00067 -0.00067 2.17194 D10 -2.17261 0.00002 0.00000 0.00067 0.00067 -2.17193 D11 2.01489 0.00004 0.00000 0.00112 0.00112 2.01601 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09569 -0.00002 0.00000 -0.00045 -0.00045 2.09525 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01489 -0.00004 0.00000 -0.00112 -0.00112 -2.01600 D16 -1.12646 0.00028 0.00000 -0.00568 -0.00568 -1.13214 D17 -3.06381 -0.00015 0.00000 0.00413 0.00414 -3.05966 D18 0.62285 -0.00026 0.00000 -0.01724 -0.01727 0.60559 D19 1.63606 0.00011 0.00000 0.00802 0.00803 1.64409 D20 -0.30129 -0.00032 0.00000 0.01783 0.01785 -0.28344 D21 -2.89781 -0.00043 0.00000 -0.00354 -0.00356 -2.90137 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10041 -0.00011 0.00000 0.00162 0.00162 2.10204 D24 -2.16712 -0.00010 0.00000 0.00312 0.00313 -2.16400 D25 2.16712 0.00010 0.00000 -0.00312 -0.00313 2.16400 D26 -2.01565 -0.00001 0.00000 -0.00150 -0.00150 -2.01715 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10041 0.00011 0.00000 -0.00162 -0.00162 -2.10204 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00150 0.00150 2.01715 D31 1.12646 -0.00028 0.00000 0.00568 0.00568 1.13214 D32 -1.63606 -0.00011 0.00000 -0.00802 -0.00803 -1.64409 D33 -0.62285 0.00026 0.00000 0.01724 0.01727 -0.60559 D34 2.89781 0.00043 0.00000 0.00354 0.00356 2.90137 D35 3.06381 0.00015 0.00000 -0.00413 -0.00414 3.05966 D36 0.30129 0.00032 0.00000 -0.01783 -0.01785 0.28344 D37 -1.12632 0.00035 0.00000 -0.00697 -0.00697 -1.13329 D38 0.61043 0.00013 0.00000 -0.01172 -0.01172 0.59871 D39 -3.07193 0.00015 0.00000 -0.00540 -0.00540 -3.07733 D40 1.63584 0.00019 0.00000 0.00690 0.00690 1.64274 D41 -2.91060 -0.00003 0.00000 0.00215 0.00215 -2.90844 D42 -0.30977 0.00000 0.00000 0.00847 0.00847 -0.30130 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.013327 0.001800 NO RMS Displacement 0.004286 0.001200 NO Predicted change in Energy=-2.802818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639005 1.465876 0.259232 2 6 0 -1.380219 0.310964 0.419376 3 6 0 -0.842729 -0.812020 1.017072 4 6 0 0.706799 -1.398626 -0.338607 5 6 0 0.630023 -0.450056 -1.339381 6 6 0 0.905903 0.881018 -1.092403 7 1 0 -1.064856 2.302531 -0.262150 8 1 0 -2.239556 0.175968 -0.215347 9 1 0 0.035689 -0.685374 -2.205954 10 1 0 1.665172 1.126605 -0.373137 11 1 0 0.780172 1.604057 -1.876360 12 1 0 0.081483 1.726145 1.012429 13 1 0 -1.419347 -1.717001 1.058337 14 1 0 -0.138416 -0.690143 1.819070 15 1 0 1.456683 -1.294002 0.423520 16 1 0 0.413214 -2.410756 -0.544966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381617 0.000000 3 C 2.409280 1.381025 0.000000 4 C 3.220865 2.802300 2.140796 0.000000 5 C 2.799427 2.777310 2.802300 1.381025 0.000000 6 C 2.134413 2.799427 3.220865 2.409280 1.381617 7 H 1.073863 2.128443 3.374340 4.104044 3.407312 8 H 2.109705 1.076827 2.108578 3.342985 3.144812 9 H 3.340694 3.144812 3.342985 2.108578 1.076827 10 H 2.413343 3.250808 3.461288 2.701197 2.119203 11 H 2.567861 3.407313 4.104044 3.374340 2.128443 12 H 1.074312 2.119203 2.701197 3.461288 3.250808 13 H 3.373160 2.126604 1.073863 2.563847 3.399135 14 H 2.707785 2.122130 1.074295 2.423202 3.259440 15 H 3.469269 3.259441 2.423202 1.074295 2.122130 16 H 4.096605 3.399135 2.563847 1.073863 2.126604 6 7 8 9 10 6 C 0.000000 7 H 2.567861 0.000000 8 H 3.340694 2.429893 0.000000 9 H 2.109705 3.730570 3.143432 0.000000 10 H 1.074312 2.974588 4.021879 3.049213 0.000000 11 H 1.073863 2.549053 3.730571 2.429893 1.808553 12 H 2.413343 1.808553 3.049213 4.021879 2.187993 13 H 4.096605 4.245702 2.424530 3.719809 4.432772 14 H 3.469269 3.761099 3.050211 4.028790 3.370352 15 H 2.707785 4.445600 4.028790 3.050211 2.556848 16 H 3.373160 4.947702 3.719809 2.424530 3.756308 11 12 13 14 15 11 H 0.000000 12 H 2.974588 0.000000 13 H 4.947702 3.756308 0.000000 14 H 4.445600 2.556848 1.809401 0.000000 15 H 3.761099 3.370353 2.975478 2.203757 0.000000 16 H 4.245702 4.432773 2.531829 2.975478 1.809401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067206 1.204926 0.178860 2 6 0 -1.388655 0.000132 -0.416126 3 6 0 -1.070398 -1.204352 0.179827 4 6 0 1.070398 -1.204352 0.179827 5 6 0 1.388655 0.000133 -0.416126 6 6 0 1.067206 1.204926 0.178860 7 1 0 -1.274526 2.124017 -0.336380 8 1 0 -1.571716 -0.000698 -1.477278 9 1 0 1.571716 -0.000697 -1.477279 10 1 0 1.093996 1.275473 1.250519 11 1 0 1.274526 2.124017 -0.336380 12 1 0 -1.093997 1.275473 1.250518 13 1 0 -1.265914 -2.121672 -0.343126 14 1 0 -1.101879 -1.281363 1.250896 15 1 0 1.101879 -1.281363 1.250896 16 1 0 1.265914 -2.121671 -0.343126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416996 3.7624796 2.3853555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9417485974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602761908 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183176 0.000639500 -0.000630656 2 6 -0.000019562 -0.000296130 0.001480211 3 6 -0.001252885 -0.000485374 -0.000586560 4 6 -0.000670364 -0.000705902 -0.001096217 5 6 0.001240408 -0.000773120 0.000377876 6 6 -0.000333227 0.000834995 -0.000178862 7 1 -0.000035929 0.000115321 0.000011859 8 1 0.000768868 -0.000068158 -0.000181453 9 1 -0.000230116 0.000310029 0.000692561 10 1 0.000071988 0.000017401 -0.000135138 11 1 0.000058325 0.000079636 -0.000070610 12 1 -0.000120419 0.000090235 0.000033200 13 1 -0.000229012 0.000066193 0.000699771 14 1 0.000264201 0.000105578 -0.000440045 15 1 -0.000374144 0.000347234 0.000118442 16 1 0.000678692 -0.000277438 -0.000094381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480211 RMS 0.000530605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083793 RMS 0.000313155 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22615 0.00584 0.01021 0.01400 0.01450 Eigenvalues --- 0.01979 0.04095 0.04467 0.05272 0.06256 Eigenvalues --- 0.06273 0.06419 0.06597 0.06763 0.07346 Eigenvalues --- 0.07867 0.08204 0.08277 0.08288 0.08666 Eigenvalues --- 0.09700 0.10056 0.14997 0.15011 0.15911 Eigenvalues --- 0.17266 0.19220 0.28442 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37274 0.38513 0.40690 Eigenvalues --- 0.41797 0.472111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.63205 -0.52382 -0.17382 -0.17382 0.17205 R10 D4 D42 A1 A25 1 0.17205 -0.14061 0.14061 -0.11930 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05332 -0.17382 -0.00056 -0.22615 2 R2 -0.58138 0.63205 0.00000 0.00584 3 R3 0.00418 0.00370 -0.00002 0.01021 4 R4 0.00310 0.00237 0.00000 0.01400 5 R5 -0.05299 0.17205 0.00030 0.01450 6 R6 0.00007 -0.02007 0.00000 0.01979 7 R7 0.58424 -0.52382 0.00000 0.04095 8 R8 -0.00401 0.00645 -0.00041 0.04467 9 R9 -0.00293 0.00253 0.00000 0.05272 10 R10 -0.05299 0.17205 0.00000 0.06256 11 R11 -0.00293 0.00253 0.00009 0.06273 12 R12 -0.00401 0.00645 0.00000 0.06419 13 R13 0.05332 -0.17382 0.00000 0.06597 14 R14 0.00007 -0.02007 -0.00024 0.06763 15 R15 0.00310 0.00237 -0.00013 0.07346 16 R16 0.00418 0.00370 0.00000 0.07867 17 A1 0.10898 -0.11930 -0.00023 0.08204 18 A2 -0.04472 0.04242 0.00000 0.08277 19 A3 -0.01472 0.03079 -0.00012 0.08288 20 A4 0.04290 -0.00501 0.00000 0.08666 21 A5 0.00152 -0.05228 -0.00008 0.09700 22 A6 -0.02106 0.01854 0.00000 0.10056 23 A7 0.00025 0.05476 0.00000 0.14997 24 A8 -0.00691 -0.02394 0.00006 0.15011 25 A9 0.00694 -0.01802 0.00000 0.15911 26 A10 -0.11084 0.07675 -0.00043 0.17266 27 A11 0.04348 -0.03835 0.00000 0.19220 28 A12 0.01456 -0.00482 0.00174 0.28442 29 A13 -0.04297 0.00598 -0.00005 0.34424 30 A14 0.00078 0.01831 0.00000 0.34437 31 A15 0.02073 -0.00794 0.00000 0.34437 32 A16 -0.11084 0.07675 0.00003 0.34440 33 A17 0.00078 0.01831 0.00000 0.34441 34 A18 -0.04297 0.00598 0.00000 0.34441 35 A19 0.01456 -0.00482 -0.00023 0.34461 36 A20 0.04348 -0.03835 0.00006 0.34489 37 A21 0.02073 -0.00794 0.00000 0.34598 38 A22 0.00025 0.05476 -0.00133 0.37274 39 A23 0.00694 -0.01802 0.00000 0.38513 40 A24 -0.00691 -0.02394 0.00000 0.40690 41 A25 0.10898 -0.11930 0.00154 0.41797 42 A26 0.00152 -0.05228 -0.00069 0.47211 43 A27 0.04290 -0.00501 0.000001000.00000 44 A28 -0.01472 0.03079 0.000001000.00000 45 A29 -0.04472 0.04242 0.000001000.00000 46 A30 -0.02106 0.01854 0.000001000.00000 47 D1 0.05766 -0.03566 0.000001000.00000 48 D2 0.05541 -0.07059 0.000001000.00000 49 D3 0.16653 -0.10568 0.000001000.00000 50 D4 0.16428 -0.14061 0.000001000.00000 51 D5 -0.00409 0.08719 0.000001000.00000 52 D6 -0.00634 0.05227 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00333 0.00307 0.000001000.00000 55 D9 0.01273 -0.00333 0.000001000.00000 56 D10 -0.01273 0.00333 0.000001000.00000 57 D11 -0.01606 0.00640 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00333 -0.00307 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01606 -0.00640 0.000001000.00000 62 D16 0.05404 -0.06402 0.000001000.00000 63 D17 0.16392 -0.10682 0.000001000.00000 64 D18 -0.00710 0.00253 0.000001000.00000 65 D19 0.05351 -0.03031 0.000001000.00000 66 D20 0.16339 -0.07311 0.000001000.00000 67 D21 -0.00763 0.03624 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00379 0.01361 0.000001000.00000 70 D24 0.01240 0.01021 0.000001000.00000 71 D25 -0.01240 -0.01021 0.000001000.00000 72 D26 -0.01619 0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00379 -0.01361 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00339 0.000001000.00000 77 D31 -0.05404 0.06402 0.000001000.00000 78 D32 -0.05351 0.03031 0.000001000.00000 79 D33 0.00710 -0.00253 0.000001000.00000 80 D34 0.00763 -0.03624 0.000001000.00000 81 D35 -0.16392 0.10682 0.000001000.00000 82 D36 -0.16339 0.07311 0.000001000.00000 83 D37 -0.05766 0.03566 0.000001000.00000 84 D38 0.00409 -0.08719 0.000001000.00000 85 D39 -0.16653 0.10568 0.000001000.00000 86 D40 -0.05541 0.07059 0.000001000.00000 87 D41 0.00634 -0.05227 0.000001000.00000 88 D42 -0.16428 0.14061 0.000001000.00000 RFO step: Lambda0=1.362240107D-06 Lambda=-3.56622492D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258455 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00077 0.00000 0.00102 0.00102 2.61190 R2 4.03346 -0.00009 0.00000 0.00298 0.00298 4.03644 R3 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R4 2.03016 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R5 2.60976 -0.00020 0.00000 0.00011 0.00011 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04552 0.00070 0.00000 0.00323 0.00323 4.04875 R8 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R9 2.03012 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R10 2.60976 -0.00020 0.00000 0.00011 0.00011 2.60987 R11 2.03012 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R12 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R13 2.61088 0.00077 0.00000 0.00102 0.00102 2.61190 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.03016 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R16 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 A1 1.80561 -0.00012 0.00000 -0.00212 -0.00212 1.80349 A2 2.08840 0.00002 0.00000 0.00086 0.00086 2.08925 A3 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A4 1.76508 0.00015 0.00000 -0.00206 -0.00206 1.76302 A5 1.59574 0.00003 0.00000 0.00073 0.00073 1.59647 A6 2.00160 -0.00005 0.00000 0.00043 0.00043 2.00203 A7 2.11893 0.00108 0.00000 0.00286 0.00286 2.12179 A8 2.05398 -0.00054 0.00000 -0.00175 -0.00175 2.05223 A9 2.05302 -0.00058 0.00000 -0.00140 -0.00140 2.05162 A10 1.80334 -0.00018 0.00000 -0.00209 -0.00209 1.80125 A11 2.08624 0.00013 0.00000 0.00212 0.00212 2.08836 A12 2.07831 -0.00013 0.00000 -0.00111 -0.00111 2.07719 A13 1.75389 0.00050 0.00000 0.00194 0.00194 1.75583 A14 1.60010 -0.00027 0.00000 -0.00215 -0.00216 1.59795 A15 2.00308 -0.00003 0.00000 0.00006 0.00006 2.00315 A16 1.80334 -0.00018 0.00000 -0.00209 -0.00209 1.80125 A17 1.60010 -0.00027 0.00000 -0.00215 -0.00216 1.59795 A18 1.75389 0.00050 0.00000 0.00194 0.00194 1.75583 A19 2.07831 -0.00013 0.00000 -0.00111 -0.00111 2.07719 A20 2.08624 0.00013 0.00000 0.00212 0.00212 2.08836 A21 2.00308 -0.00003 0.00000 0.00006 0.00006 2.00315 A22 2.11893 0.00108 0.00000 0.00286 0.00286 2.12179 A23 2.05302 -0.00058 0.00000 -0.00140 -0.00140 2.05162 A24 2.05398 -0.00054 0.00000 -0.00175 -0.00175 2.05223 A25 1.80561 -0.00012 0.00000 -0.00212 -0.00212 1.80349 A26 1.59574 0.00003 0.00000 0.00073 0.00073 1.59647 A27 1.76508 0.00015 0.00000 -0.00206 -0.00206 1.76302 A28 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A29 2.08840 0.00002 0.00000 0.00086 0.00086 2.08925 A30 2.00160 -0.00005 0.00000 0.00043 0.00043 2.00203 D1 1.13329 -0.00027 0.00000 0.00280 0.00280 1.13609 D2 -1.64274 -0.00002 0.00000 0.00400 0.00400 -1.63874 D3 3.07733 -0.00015 0.00000 -0.00085 -0.00085 3.07648 D4 0.30130 0.00010 0.00000 0.00036 0.00035 0.30166 D5 -0.59871 -0.00023 0.00000 0.00301 0.00301 -0.59570 D6 2.90844 0.00002 0.00000 0.00422 0.00422 2.91266 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00001 0.00000 -0.00041 -0.00041 -2.09566 D9 2.17194 0.00004 0.00000 -0.00078 -0.00077 2.17116 D10 -2.17193 -0.00004 0.00000 0.00078 0.00077 -2.17116 D11 2.01601 -0.00003 0.00000 0.00036 0.00036 2.01637 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09525 -0.00001 0.00000 0.00041 0.00041 2.09566 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01600 0.00003 0.00000 -0.00036 -0.00036 -2.01637 D16 -1.13214 0.00030 0.00000 -0.00282 -0.00282 -1.13495 D17 -3.05966 -0.00026 0.00000 -0.00476 -0.00476 -3.06443 D18 0.60559 -0.00018 0.00000 -0.00701 -0.00701 0.59857 D19 1.64409 0.00006 0.00000 -0.00409 -0.00409 1.63999 D20 -0.28344 -0.00050 0.00000 -0.00604 -0.00604 -0.28948 D21 -2.90137 -0.00042 0.00000 -0.00829 -0.00829 -2.90966 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10204 -0.00025 0.00000 -0.00214 -0.00214 2.09990 D24 -2.16400 -0.00028 0.00000 -0.00232 -0.00232 -2.16632 D25 2.16400 0.00028 0.00000 0.00232 0.00232 2.16632 D26 -2.01715 0.00003 0.00000 0.00018 0.00018 -2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10204 0.00025 0.00000 0.00214 0.00214 -2.09990 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01715 -0.00003 0.00000 -0.00018 -0.00018 2.01698 D31 1.13214 -0.00030 0.00000 0.00282 0.00282 1.13495 D32 -1.64409 -0.00006 0.00000 0.00409 0.00409 -1.63999 D33 -0.60559 0.00018 0.00000 0.00701 0.00701 -0.59857 D34 2.90137 0.00042 0.00000 0.00829 0.00829 2.90966 D35 3.05966 0.00026 0.00000 0.00476 0.00476 3.06443 D36 0.28344 0.00050 0.00000 0.00604 0.00604 0.28948 D37 -1.13329 0.00027 0.00000 -0.00280 -0.00280 -1.13609 D38 0.59871 0.00023 0.00000 -0.00301 -0.00301 0.59570 D39 -3.07733 0.00015 0.00000 0.00085 0.00085 -3.07648 D40 1.64274 0.00002 0.00000 -0.00400 -0.00400 1.63874 D41 -2.90844 -0.00002 0.00000 -0.00422 -0.00422 -2.91266 D42 -0.30130 -0.00010 0.00000 -0.00036 -0.00035 -0.30166 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.009781 0.001800 NO RMS Displacement 0.002585 0.001200 NO Predicted change in Energy=-1.715547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639048 1.467116 0.259892 2 6 0 -1.378634 0.310291 0.418422 3 6 0 -0.843950 -0.813321 1.017587 4 6 0 0.706814 -1.400396 -0.339173 5 6 0 0.628806 -0.449668 -1.337883 6 6 0 0.907002 0.881826 -1.092743 7 1 0 -1.064095 2.302963 -0.263618 8 1 0 -2.234556 0.174462 -0.220081 9 1 0 0.030513 -0.683028 -2.201785 10 1 0 1.666819 1.127741 -0.374235 11 1 0 0.778961 1.605235 -1.876103 12 1 0 0.080848 1.728144 1.013327 13 1 0 -1.421219 -1.717873 1.061188 14 1 0 -0.137897 -0.691013 1.817720 15 1 0 1.455076 -1.294067 0.424031 16 1 0 0.415571 -2.413229 -0.545816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.411738 1.381083 0.000000 4 C 3.223794 2.801695 2.142504 0.000000 5 C 2.799000 2.773439 2.801695 1.381083 0.000000 6 C 2.135991 2.799000 3.223794 2.411738 1.382159 7 H 1.073950 2.129520 3.376563 4.105691 3.405428 8 H 2.108785 1.076447 2.107445 3.338566 3.136537 9 H 3.336358 3.136537 3.338566 2.107445 1.076447 10 H 2.415433 3.251356 3.465379 2.704499 2.119978 11 H 2.567548 3.405428 4.105691 3.376563 2.129520 12 H 1.074267 2.119978 2.704499 3.465379 3.251356 13 H 3.376096 2.128006 1.073944 2.567163 3.400954 14 H 2.708413 2.121338 1.074097 2.422591 3.256365 15 H 3.469356 3.256365 2.422591 1.074097 2.121338 16 H 4.101032 3.400954 2.567163 1.073944 2.128006 6 7 8 9 10 6 C 0.000000 7 H 2.567548 0.000000 8 H 3.336359 2.429484 0.000000 9 H 2.108785 3.724353 3.129374 0.000000 10 H 1.074267 2.975109 4.019109 3.048987 0.000000 11 H 1.073950 2.546329 3.724353 2.429484 1.808839 12 H 2.415433 1.808839 3.048987 4.019108 2.191145 13 H 4.101032 4.248502 2.425717 3.718256 4.437785 14 H 3.469356 3.762141 3.049207 4.023040 3.371874 15 H 2.708413 4.444965 4.023040 3.049207 2.558753 16 H 3.376096 4.950911 3.718256 2.425717 3.759459 11 12 13 14 15 11 H 0.000000 12 H 2.975109 0.000000 13 H 4.950911 3.759459 0.000000 14 H 4.444965 2.558753 1.809337 0.000000 15 H 3.762141 3.371874 2.976350 2.200820 0.000000 16 H 4.248502 4.437786 2.537672 2.976350 1.809337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067996 1.206130 0.178913 2 6 0 -1.386719 -0.000101 -0.415886 3 6 0 -1.071252 -1.205605 0.179621 4 6 0 1.071252 -1.205605 0.179621 5 6 0 1.386719 -0.000100 -0.415886 6 6 0 1.067995 1.206130 0.178913 7 1 0 -1.273164 2.124957 -0.337838 8 1 0 -1.564687 -0.000727 -1.477519 9 1 0 1.564687 -0.000727 -1.477520 10 1 0 1.095572 1.277756 1.250435 11 1 0 1.273164 2.124957 -0.337838 12 1 0 -1.095573 1.277756 1.250435 13 1 0 -1.268836 -2.123542 -0.341636 14 1 0 -1.100410 -1.280993 1.250672 15 1 0 1.100410 -1.280993 1.250672 16 1 0 1.268836 -2.123541 -0.341636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347810 3.7649173 2.3842821 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9024199729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602784196 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380474 -0.000196244 -0.000715907 2 6 -0.000141260 -0.000068947 0.001637933 3 6 -0.001023938 0.000210377 -0.000622949 4 6 -0.000438682 -0.000011186 -0.001134995 5 6 0.001480926 -0.000683059 0.000218694 6 6 -0.000752319 0.000232596 0.000275166 7 1 -0.000128089 -0.000021379 0.000128611 8 1 0.000350553 -0.000038638 -0.000190880 9 1 -0.000207056 0.000172458 0.000296974 10 1 0.000145459 0.000008654 -0.000155721 11 1 0.000115536 -0.000113613 -0.000084542 12 1 -0.000146270 0.000119089 0.000099513 13 1 -0.000194147 0.000187206 0.000420295 14 1 0.000227496 0.000064142 -0.000165896 15 1 -0.000137510 0.000202320 0.000153447 16 1 0.000468828 -0.000063777 -0.000159744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637933 RMS 0.000476820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928103 RMS 0.000221057 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22578 0.00584 0.01393 0.01404 0.01563 Eigenvalues --- 0.01979 0.04081 0.04118 0.05268 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06766 0.07317 Eigenvalues --- 0.07866 0.08113 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10052 0.14997 0.15011 0.15879 Eigenvalues --- 0.17961 0.19222 0.27467 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34499 0.34598 0.37128 0.38505 0.40695 Eigenvalues --- 0.41662 0.469741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60017 -0.56519 0.17642 0.17642 -0.17423 R13 D4 D42 A1 A25 1 -0.17423 -0.13790 0.13790 -0.10838 -0.10838 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 -0.17423 -0.00084 -0.22578 2 R2 -0.58166 0.60017 0.00000 0.00584 3 R3 0.00417 0.00380 -0.00032 0.01393 4 R4 0.00308 0.00243 0.00000 0.01404 5 R5 -0.05303 0.17642 0.00021 0.01563 6 R6 0.00006 -0.01837 0.00000 0.01979 7 R7 0.58401 -0.56519 0.00000 0.04081 8 R8 -0.00402 0.00679 0.00024 0.04118 9 R9 -0.00294 0.00343 0.00000 0.05268 10 R10 -0.05303 0.17642 0.00000 0.06264 11 R11 -0.00294 0.00343 -0.00001 0.06278 12 R12 -0.00402 0.00679 0.00000 0.06413 13 R13 0.05329 -0.17423 0.00000 0.06588 14 R14 0.00006 -0.01837 -0.00006 0.06766 15 R15 0.00308 0.00243 -0.00009 0.07317 16 R16 0.00417 0.00380 0.00000 0.07866 17 A1 0.10912 -0.10838 -0.00015 0.08113 18 A2 -0.04437 0.03881 0.00000 0.08271 19 A3 -0.01458 0.02714 -0.00001 0.08288 20 A4 0.04293 0.00592 0.00000 0.08664 21 A5 0.00124 -0.05374 -0.00005 0.09687 22 A6 -0.02094 0.01440 0.00001 0.10052 23 A7 0.00018 0.04553 0.00000 0.14997 24 A8 -0.00688 -0.01866 0.00002 0.15011 25 A9 0.00693 -0.01510 0.00000 0.15879 26 A10 -0.11063 0.08924 -0.00056 0.17961 27 A11 0.04349 -0.04737 0.00000 0.19222 28 A12 0.01427 -0.00268 0.00098 0.27467 29 A13 -0.04288 0.00042 0.00000 0.34423 30 A14 0.00057 0.03140 0.00000 0.34437 31 A15 0.02062 -0.01058 0.00000 0.34437 32 A16 -0.11063 0.08924 -0.00001 0.34440 33 A17 0.00057 0.03140 0.00000 0.34441 34 A18 -0.04288 0.00042 0.00000 0.34441 35 A19 0.01427 -0.00268 0.00004 0.34477 36 A20 0.04349 -0.04737 -0.00006 0.34499 37 A21 0.02062 -0.01058 0.00000 0.34598 38 A22 0.00018 0.04553 -0.00044 0.37128 39 A23 0.00693 -0.01510 0.00000 0.38505 40 A24 -0.00688 -0.01866 0.00000 0.40695 41 A25 0.10912 -0.10838 0.00060 0.41662 42 A26 0.00124 -0.05374 -0.00123 0.46974 43 A27 0.04293 0.00592 0.000001000.00000 44 A28 -0.01458 0.02714 0.000001000.00000 45 A29 -0.04437 0.03881 0.000001000.00000 46 A30 -0.02094 0.01440 0.000001000.00000 47 D1 0.05721 -0.05508 0.000001000.00000 48 D2 0.05512 -0.08745 0.000001000.00000 49 D3 0.16637 -0.10552 0.000001000.00000 50 D4 0.16428 -0.13790 0.000001000.00000 51 D5 -0.00440 0.06430 0.000001000.00000 52 D6 -0.00650 0.03192 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00339 0.00535 0.000001000.00000 55 D9 0.01260 0.00211 0.000001000.00000 56 D10 -0.01260 -0.00211 0.000001000.00000 57 D11 -0.01599 0.00324 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00339 -0.00535 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01599 -0.00324 0.000001000.00000 62 D16 0.05423 -0.04520 0.000001000.00000 63 D17 0.16424 -0.08585 0.000001000.00000 64 D18 -0.00685 0.04487 0.000001000.00000 65 D19 0.05355 -0.01356 0.000001000.00000 66 D20 0.16356 -0.05421 0.000001000.00000 67 D21 -0.00753 0.07652 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00364 0.02129 0.000001000.00000 70 D24 0.01248 0.01742 0.000001000.00000 71 D25 -0.01248 -0.01742 0.000001000.00000 72 D26 -0.01612 0.00386 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00364 -0.02129 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01612 -0.00386 0.000001000.00000 77 D31 -0.05422 0.04520 0.000001000.00000 78 D32 -0.05355 0.01356 0.000001000.00000 79 D33 0.00685 -0.04487 0.000001000.00000 80 D34 0.00753 -0.07651 0.000001000.00000 81 D35 -0.16424 0.08585 0.000001000.00000 82 D36 -0.16356 0.05421 0.000001000.00000 83 D37 -0.05721 0.05508 0.000001000.00000 84 D38 0.00440 -0.06430 0.000001000.00000 85 D39 -0.16638 0.10552 0.000001000.00000 86 D40 -0.05512 0.08745 0.000001000.00000 87 D41 0.00650 -0.03192 0.000001000.00000 88 D42 -0.16428 0.13790 0.000001000.00000 RFO step: Lambda0=3.149953366D-06 Lambda=-2.18302676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222142 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00139 -0.00139 2.61052 R2 4.03644 0.00000 0.00000 0.00996 0.00996 4.04640 R3 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R5 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R6 2.03419 -0.00016 0.00000 0.00012 0.00012 2.03431 R7 4.04875 0.00093 0.00000 0.00480 0.00480 4.05355 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00025 0.00025 2.03000 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R11 2.02975 0.00003 0.00000 0.00025 0.00025 2.03000 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61190 0.00003 0.00000 -0.00139 -0.00139 2.61052 R14 2.03419 -0.00016 0.00000 0.00012 0.00012 2.03431 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A2 2.08925 -0.00013 0.00000 -0.00028 -0.00029 2.08896 A3 2.07317 0.00000 0.00000 0.00120 0.00120 2.07437 A4 1.76302 0.00017 0.00000 -0.00182 -0.00182 1.76120 A5 1.59647 -0.00005 0.00000 -0.00056 -0.00056 1.59591 A6 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 A7 2.12179 0.00031 0.00000 0.00045 0.00045 2.12224 A8 2.05223 -0.00020 0.00000 -0.00104 -0.00104 2.05119 A9 2.05162 -0.00018 0.00000 -0.00020 -0.00020 2.05142 A10 1.80125 0.00003 0.00000 -0.00023 -0.00023 1.80102 A11 2.08836 -0.00003 0.00000 0.00082 0.00081 2.08917 A12 2.07719 -0.00006 0.00000 -0.00079 -0.00080 2.07640 A13 1.75583 0.00040 0.00000 0.00312 0.00312 1.75895 A14 1.59795 -0.00029 0.00000 -0.00385 -0.00385 1.59410 A15 2.00315 0.00002 0.00000 0.00035 0.00036 2.00350 A16 1.80125 0.00003 0.00000 -0.00023 -0.00023 1.80102 A17 1.59795 -0.00029 0.00000 -0.00385 -0.00385 1.59410 A18 1.75583 0.00040 0.00000 0.00312 0.00312 1.75895 A19 2.07719 -0.00006 0.00000 -0.00079 -0.00080 2.07640 A20 2.08836 -0.00003 0.00000 0.00082 0.00081 2.08917 A21 2.00315 0.00002 0.00000 0.00035 0.00036 2.00350 A22 2.12179 0.00031 0.00000 0.00045 0.00045 2.12224 A23 2.05162 -0.00018 0.00000 -0.00020 -0.00020 2.05142 A24 2.05223 -0.00020 0.00000 -0.00104 -0.00104 2.05119 A25 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A26 1.59647 -0.00005 0.00000 -0.00056 -0.00056 1.59591 A27 1.76302 0.00017 0.00000 -0.00182 -0.00182 1.76120 A28 2.07317 0.00000 0.00000 0.00120 0.00120 2.07437 A29 2.08925 -0.00013 0.00000 -0.00028 -0.00029 2.08896 A30 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 D1 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708 D2 -1.63874 -0.00005 0.00000 0.00347 0.00347 -1.63526 D3 3.07648 -0.00007 0.00000 -0.00225 -0.00225 3.07423 D4 0.30166 0.00020 0.00000 0.00023 0.00023 0.30189 D5 -0.59570 -0.00035 0.00000 0.00197 0.00197 -0.59373 D6 2.91266 -0.00008 0.00000 0.00445 0.00445 2.91711 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09566 -0.00001 0.00000 -0.00089 -0.00089 -2.09655 D9 2.17116 -0.00001 0.00000 -0.00155 -0.00155 2.16961 D10 -2.17116 0.00001 0.00000 0.00155 0.00155 -2.16961 D11 2.01637 0.00000 0.00000 0.00066 0.00066 2.01703 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09566 0.00001 0.00000 0.00089 0.00089 2.09655 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01637 0.00000 0.00000 -0.00066 -0.00066 -2.01703 D16 -1.13495 0.00038 0.00000 -0.00148 -0.00148 -1.13643 D17 -3.06443 -0.00012 0.00000 -0.00557 -0.00557 -3.07000 D18 0.59857 0.00003 0.00000 -0.00646 -0.00646 0.59212 D19 1.63999 0.00011 0.00000 -0.00413 -0.00413 1.63586 D20 -0.28948 -0.00039 0.00000 -0.00822 -0.00822 -0.29770 D21 -2.90966 -0.00024 0.00000 -0.00911 -0.00911 -2.91877 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09990 -0.00014 0.00000 -0.00197 -0.00197 2.09793 D24 -2.16632 -0.00014 0.00000 -0.00209 -0.00209 -2.16840 D25 2.16632 0.00014 0.00000 0.00209 0.00209 2.16840 D26 -2.01698 0.00000 0.00000 0.00011 0.00012 -2.01686 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09990 0.00014 0.00000 0.00197 0.00197 -2.09792 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01698 0.00000 0.00000 -0.00011 -0.00012 2.01686 D31 1.13495 -0.00038 0.00000 0.00148 0.00148 1.13643 D32 -1.63999 -0.00011 0.00000 0.00413 0.00413 -1.63586 D33 -0.59857 -0.00003 0.00000 0.00646 0.00646 -0.59212 D34 2.90966 0.00024 0.00000 0.00911 0.00911 2.91877 D35 3.06443 0.00012 0.00000 0.00557 0.00557 3.07000 D36 0.28948 0.00039 0.00000 0.00822 0.00822 0.29770 D37 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13708 D38 0.59570 0.00035 0.00000 -0.00197 -0.00197 0.59373 D39 -3.07648 0.00007 0.00000 0.00225 0.00225 -3.07423 D40 1.63874 0.00005 0.00000 -0.00347 -0.00347 1.63526 D41 -2.91266 0.00008 0.00000 -0.00445 -0.00445 -2.91711 D42 -0.30166 -0.00020 0.00000 -0.00023 -0.00023 -0.30189 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.007539 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-9.347804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640595 1.467242 0.262232 2 6 0 -1.379286 0.310476 0.418960 3 6 0 -0.845405 -0.813141 1.017852 4 6 0 0.707198 -1.400912 -0.340517 5 6 0 0.629404 -0.449956 -1.338438 6 6 0 0.909271 0.880507 -1.093741 7 1 0 -1.064899 2.302171 -0.263103 8 1 0 -2.232748 0.174412 -0.222888 9 1 0 0.027834 -0.681379 -2.200666 10 1 0 1.668694 1.126826 -0.374913 11 1 0 0.779157 1.604064 -1.876463 12 1 0 0.079774 1.728345 1.015229 13 1 0 -1.423796 -1.716648 1.064875 14 1 0 -0.135992 -0.690423 1.815124 15 1 0 1.452839 -1.291910 0.425058 16 1 0 0.419560 -2.414490 -0.547873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381425 0.000000 3 C 2.411028 1.380658 0.000000 4 C 3.225858 2.803403 2.145045 0.000000 5 C 2.801909 2.775166 2.803403 1.380658 0.000000 6 C 2.141262 2.801909 3.225858 2.411028 1.381425 7 H 1.073833 2.128590 3.375529 4.105989 3.406055 8 H 2.107535 1.076513 2.106993 3.337479 3.134678 9 H 3.336051 3.134678 3.337479 2.106993 1.076513 10 H 2.419638 3.253742 3.467558 2.704647 2.120081 11 H 2.570687 3.406056 4.105989 3.375529 2.128590 12 H 1.074295 2.120081 2.704647 3.467558 3.253743 13 H 3.375618 2.128008 1.073811 2.572149 3.405298 14 H 2.705848 2.120578 1.074229 2.421270 3.254015 15 H 3.467261 3.254015 2.421270 1.074229 2.120578 16 H 4.104636 3.405298 2.572149 1.073811 2.128008 6 7 8 9 10 6 C 0.000000 7 H 2.570687 0.000000 8 H 3.336051 2.427518 0.000000 9 H 2.107535 3.721530 3.123174 0.000000 10 H 1.074295 2.977662 4.018886 3.048835 0.000000 11 H 1.073833 2.547710 3.721530 2.427518 1.809333 12 H 2.419638 1.809333 3.048835 4.018886 2.195219 13 H 4.104636 4.247733 2.426694 3.720587 4.440926 14 H 3.467260 3.759989 3.049232 4.019140 3.369799 15 H 2.705848 4.441845 4.019140 3.049232 2.556722 16 H 3.375617 4.952939 3.720587 2.426694 3.759144 11 12 13 14 15 11 H 0.000000 12 H 2.977661 0.000000 13 H 4.952939 3.759144 0.000000 14 H 4.441845 2.556722 1.809543 0.000000 15 H 3.759989 3.369800 2.977381 2.195098 0.000000 16 H 4.247733 4.440926 2.546744 2.977381 1.809543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070631 1.205630 0.179146 2 6 0 -1.387583 -0.000116 -0.415877 3 6 0 -1.072522 -1.205397 0.179313 4 6 0 1.072522 -1.205397 0.179313 5 6 0 1.387583 -0.000116 -0.415878 6 6 0 1.070631 1.205630 0.179146 7 1 0 -1.273855 2.124038 -0.338874 8 1 0 -1.561587 -0.000088 -1.478234 9 1 0 1.561587 -0.000087 -1.478234 10 1 0 1.097609 1.277883 1.250669 11 1 0 1.273855 2.124039 -0.338873 12 1 0 -1.097610 1.277883 1.250669 13 1 0 -1.273372 -2.123695 -0.339783 14 1 0 -1.097549 -1.278839 1.250736 15 1 0 1.097549 -1.278839 1.250736 16 1 0 1.273372 -2.123694 -0.339784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369873 3.7574857 2.3819929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8581242682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602792520 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596795 0.000049770 -0.000838443 2 6 -0.000189937 -0.000055748 0.000924986 3 6 -0.000340988 -0.000174793 -0.000373598 4 6 -0.000395523 -0.000154150 -0.000325890 5 6 0.000834915 -0.000443730 0.000028349 6 6 -0.000777401 0.000570001 0.000363836 7 1 -0.000083533 0.000093752 0.000144291 8 1 0.000158463 -0.000000915 0.000090760 9 1 0.000075268 0.000030581 0.000163548 10 1 0.000077466 0.000010534 -0.000171640 11 1 0.000173452 -0.000003538 -0.000080549 12 1 -0.000156869 0.000099242 0.000033381 13 1 -0.000101489 0.000031546 0.000227210 14 1 -0.000100987 0.000039885 -0.000017377 15 1 0.000004718 -0.000000133 -0.000109858 16 1 0.000225653 -0.000092301 -0.000059006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924986 RMS 0.000317761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504642 RMS 0.000153469 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21990 0.00584 0.01406 0.01541 0.01982 Eigenvalues --- 0.02666 0.03788 0.04074 0.05261 0.06237 Eigenvalues --- 0.06274 0.06411 0.06580 0.06680 0.07283 Eigenvalues --- 0.07862 0.07887 0.08273 0.08273 0.08670 Eigenvalues --- 0.09697 0.10036 0.14986 0.14989 0.15471 Eigenvalues --- 0.15866 0.19219 0.24304 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34485 Eigenvalues --- 0.34495 0.34598 0.36461 0.38513 0.40698 Eigenvalues --- 0.40872 0.451331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.62446 -0.54797 -0.18079 -0.18079 0.17265 R13 D4 D42 A1 A25 1 0.17265 0.11598 -0.11598 0.10554 0.10554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.17265 0.00062 -0.21990 2 R2 -0.58225 -0.54797 0.00000 0.00584 3 R3 0.00413 -0.00420 0.00000 0.01406 4 R4 0.00305 -0.00249 -0.00011 0.01541 5 R5 -0.05311 -0.18079 0.00000 0.01982 6 R6 0.00003 0.01825 -0.00002 0.02666 7 R7 0.58335 0.62446 -0.00015 0.03788 8 R8 -0.00406 -0.00740 0.00000 0.04074 9 R9 -0.00298 -0.00350 0.00000 0.05261 10 R10 -0.05311 -0.18079 -0.00001 0.06237 11 R11 -0.00298 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00740 0.00000 0.06411 13 R13 0.05324 0.17265 0.00000 0.06580 14 R14 0.00003 0.01825 -0.00019 0.06680 15 R15 0.00305 -0.00249 -0.00003 0.07283 16 R16 0.00413 -0.00420 0.00000 0.07862 17 A1 0.10956 0.10554 0.00015 0.07887 18 A2 -0.04407 -0.04016 -0.00008 0.08273 19 A3 -0.01438 -0.01985 0.00000 0.08273 20 A4 0.04291 -0.01158 0.00000 0.08670 21 A5 0.00075 0.04447 0.00003 0.09697 22 A6 -0.02079 -0.01056 0.00002 0.10036 23 A7 0.00007 -0.03271 0.00000 0.14986 24 A8 -0.00688 0.01317 0.00010 0.14989 25 A9 0.00691 0.01208 0.00048 0.15471 26 A10 -0.11026 -0.09337 0.00000 0.15866 27 A11 0.04371 0.05269 0.00000 0.19219 28 A12 0.01401 -0.00034 0.00088 0.24304 29 A13 -0.04280 0.01668 -0.00002 0.34421 30 A14 0.00008 -0.05285 0.00000 0.34437 31 A15 0.02054 0.01179 0.00000 0.34437 32 A16 -0.11026 -0.09337 -0.00001 0.34440 33 A17 0.00008 -0.05285 0.00000 0.34441 34 A18 -0.04280 0.01668 0.00000 0.34441 35 A19 0.01401 -0.00034 -0.00012 0.34485 36 A20 0.04371 0.05269 0.00005 0.34495 37 A21 0.02054 0.01179 0.00000 0.34598 38 A22 0.00007 -0.03271 -0.00053 0.36461 39 A23 0.00691 0.01208 0.00000 0.38513 40 A24 -0.00688 0.01317 0.00000 0.40698 41 A25 0.10956 0.10554 -0.00043 0.40872 42 A26 0.00075 0.04447 0.00028 0.45133 43 A27 0.04291 -0.01158 0.000001000.00000 44 A28 -0.01438 -0.01985 0.000001000.00000 45 A29 -0.04407 -0.04016 0.000001000.00000 46 A30 -0.02079 -0.01056 0.000001000.00000 47 D1 0.05643 0.05559 0.000001000.00000 48 D2 0.05471 0.07532 0.000001000.00000 49 D3 0.16584 0.09625 0.000001000.00000 50 D4 0.16412 0.11598 0.000001000.00000 51 D5 -0.00507 -0.05364 0.000001000.00000 52 D6 -0.00679 -0.03391 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00342 -0.00961 0.000001000.00000 55 D9 0.01258 -0.00742 0.000001000.00000 56 D10 -0.01258 0.00742 0.000001000.00000 57 D11 -0.01600 -0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00342 0.00961 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01600 0.00218 0.000001000.00000 62 D16 0.05504 0.04530 0.000001000.00000 63 D17 0.16487 0.06524 0.000001000.00000 64 D18 -0.00622 -0.07344 0.000001000.00000 65 D19 0.05398 0.02579 0.000001000.00000 66 D20 0.16381 0.04573 0.000001000.00000 67 D21 -0.00728 -0.09295 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00342 -0.03066 0.000001000.00000 70 D24 0.01264 -0.02837 0.000001000.00000 71 D25 -0.01264 0.02837 0.000001000.00000 72 D26 -0.01606 -0.00228 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00342 0.03066 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01606 0.00228 0.000001000.00000 77 D31 -0.05504 -0.04530 0.000001000.00000 78 D32 -0.05398 -0.02579 0.000001000.00000 79 D33 0.00622 0.07344 0.000001000.00000 80 D34 0.00728 0.09295 0.000001000.00000 81 D35 -0.16487 -0.06524 0.000001000.00000 82 D36 -0.16381 -0.04573 0.000001000.00000 83 D37 -0.05643 -0.05559 0.000001000.00000 84 D38 0.00507 0.05364 0.000001000.00000 85 D39 -0.16585 -0.09625 0.000001000.00000 86 D40 -0.05471 -0.07532 0.000001000.00000 87 D41 0.00679 0.03392 0.000001000.00000 88 D42 -0.16412 -0.11598 0.000001000.00000 RFO step: Lambda0=1.736454089D-06 Lambda=-8.58118438D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142267 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00042 0.00000 0.00027 0.00027 2.61078 R2 4.04640 -0.00020 0.00000 0.00035 0.00035 4.04675 R3 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R4 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R5 2.60907 -0.00008 0.00000 0.00069 0.00069 2.60975 R6 2.03431 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R7 4.05355 0.00050 0.00000 -0.00159 -0.00159 4.05195 R8 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R9 2.03000 -0.00008 0.00000 -0.00013 -0.00013 2.02987 R10 2.60907 -0.00008 0.00000 0.00069 0.00069 2.60975 R11 2.03000 -0.00008 0.00000 -0.00013 -0.00013 2.02987 R12 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R13 2.61052 0.00042 0.00000 0.00027 0.00027 2.61078 R14 2.03431 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R15 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 A1 1.80230 0.00006 0.00000 0.00040 0.00040 1.80270 A2 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A3 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 A4 1.76120 0.00017 0.00000 0.00075 0.00075 1.76195 A5 1.59591 -0.00003 0.00000 -0.00065 -0.00065 1.59526 A6 2.00301 -0.00005 0.00000 -0.00040 -0.00040 2.00261 A7 2.12224 0.00039 0.00000 0.00124 0.00124 2.12348 A8 2.05119 -0.00019 0.00000 -0.00039 -0.00039 2.05081 A9 2.05142 -0.00023 0.00000 -0.00051 -0.00051 2.05091 A10 1.80102 -0.00003 0.00000 0.00075 0.00074 1.80176 A11 2.08917 0.00001 0.00000 0.00008 0.00008 2.08925 A12 2.07640 -0.00006 0.00000 -0.00070 -0.00070 2.07570 A13 1.75895 0.00025 0.00000 0.00180 0.00180 1.76075 A14 1.59410 -0.00007 0.00000 -0.00032 -0.00032 1.59378 A15 2.00350 -0.00002 0.00000 -0.00055 -0.00055 2.00295 A16 1.80102 -0.00003 0.00000 0.00075 0.00074 1.80176 A17 1.59410 -0.00007 0.00000 -0.00032 -0.00032 1.59378 A18 1.75895 0.00025 0.00000 0.00180 0.00180 1.76075 A19 2.07640 -0.00006 0.00000 -0.00070 -0.00070 2.07570 A20 2.08917 0.00001 0.00000 0.00008 0.00008 2.08925 A21 2.00350 -0.00002 0.00000 -0.00055 -0.00055 2.00295 A22 2.12224 0.00039 0.00000 0.00124 0.00124 2.12348 A23 2.05142 -0.00023 0.00000 -0.00051 -0.00051 2.05091 A24 2.05119 -0.00019 0.00000 -0.00039 -0.00039 2.05081 A25 1.80230 0.00006 0.00000 0.00040 0.00040 1.80270 A26 1.59591 -0.00003 0.00000 -0.00065 -0.00065 1.59526 A27 1.76120 0.00017 0.00000 0.00075 0.00075 1.76195 A28 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 A29 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A30 2.00301 -0.00005 0.00000 -0.00040 -0.00040 2.00261 D1 1.13708 -0.00023 0.00000 -0.00195 -0.00195 1.13513 D2 -1.63526 -0.00008 0.00000 -0.00289 -0.00289 -1.63816 D3 3.07423 0.00000 0.00000 -0.00078 -0.00078 3.07345 D4 0.30189 0.00015 0.00000 -0.00172 -0.00172 0.30017 D5 -0.59373 -0.00023 0.00000 -0.00149 -0.00149 -0.59522 D6 2.91711 -0.00008 0.00000 -0.00243 -0.00243 2.91468 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09655 0.00001 0.00000 -0.00010 -0.00010 -2.09665 D9 2.16961 0.00004 0.00000 0.00037 0.00037 2.16998 D10 -2.16961 -0.00004 0.00000 -0.00037 -0.00037 -2.16998 D11 2.01703 -0.00003 0.00000 -0.00047 -0.00047 2.01656 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09655 -0.00001 0.00000 0.00010 0.00010 2.09665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01703 0.00003 0.00000 0.00047 0.00047 -2.01656 D16 -1.13643 0.00027 0.00000 0.00178 0.00178 -1.13466 D17 -3.07000 -0.00002 0.00000 -0.00102 -0.00102 -3.07101 D18 0.59212 0.00016 0.00000 0.00161 0.00161 0.59373 D19 1.63586 0.00014 0.00000 0.00274 0.00274 1.63861 D20 -0.29770 -0.00016 0.00000 -0.00006 -0.00006 -0.29775 D21 -2.91877 0.00002 0.00000 0.00258 0.00258 -2.91619 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09793 -0.00009 0.00000 -0.00070 -0.00070 2.09723 D24 -2.16840 -0.00010 0.00000 -0.00112 -0.00112 -2.16952 D25 2.16840 0.00010 0.00000 0.00112 0.00112 2.16952 D26 -2.01686 0.00001 0.00000 0.00042 0.00042 -2.01643 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09792 0.00009 0.00000 0.00070 0.00070 -2.09723 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01686 -0.00001 0.00000 -0.00042 -0.00042 2.01643 D31 1.13643 -0.00027 0.00000 -0.00178 -0.00178 1.13466 D32 -1.63586 -0.00014 0.00000 -0.00274 -0.00274 -1.63861 D33 -0.59212 -0.00016 0.00000 -0.00162 -0.00161 -0.59373 D34 2.91877 -0.00002 0.00000 -0.00258 -0.00258 2.91619 D35 3.07000 0.00002 0.00000 0.00102 0.00102 3.07101 D36 0.29770 0.00016 0.00000 0.00006 0.00006 0.29775 D37 -1.13708 0.00023 0.00000 0.00195 0.00195 -1.13513 D38 0.59373 0.00023 0.00000 0.00149 0.00149 0.59522 D39 -3.07423 0.00000 0.00000 0.00078 0.00078 -3.07345 D40 1.63526 0.00008 0.00000 0.00289 0.00289 1.63816 D41 -2.91711 0.00008 0.00000 0.00243 0.00243 -2.91468 D42 -0.30189 -0.00015 0.00000 0.00172 0.00172 -0.30017 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.006523 0.001800 NO RMS Displacement 0.001422 0.001200 NO Predicted change in Energy=-3.423374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640716 1.467749 0.262020 2 6 0 -1.379183 0.310835 0.419968 3 6 0 -0.845473 -0.814037 1.017496 4 6 0 0.706519 -1.401577 -0.340339 5 6 0 0.630465 -0.449960 -1.338269 6 6 0 0.909283 0.880964 -1.094070 7 1 0 -1.065882 2.302520 -0.262964 8 1 0 -2.234284 0.175703 -0.219761 9 1 0 0.031286 -0.681976 -2.201903 10 1 0 1.668200 1.128388 -0.375192 11 1 0 0.779470 1.603923 -1.877457 12 1 0 0.080161 1.729574 1.014179 13 1 0 -1.425124 -1.716743 1.065753 14 1 0 -0.135912 -0.691855 1.814624 15 1 0 1.451809 -1.292922 0.425530 16 1 0 0.420390 -2.415402 -0.548884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381568 0.000000 3 C 2.412305 1.381022 0.000000 4 C 3.226594 2.803672 2.144202 0.000000 5 C 2.802576 2.776489 2.803672 1.381022 0.000000 6 C 2.141446 2.802576 3.226594 2.412305 1.381568 7 H 1.073879 2.128699 3.376549 4.107034 3.407348 8 H 2.107357 1.076435 2.106937 3.339263 3.138360 9 H 3.338236 3.138360 3.339263 2.106937 1.076435 10 H 2.419152 3.253800 3.468594 2.706800 2.120281 11 H 2.571543 3.407348 4.107034 3.376549 2.128699 12 H 1.074226 2.120281 2.706800 3.468595 3.253800 13 H 3.376725 2.128432 1.073873 2.573000 3.407273 14 H 2.707268 2.120419 1.074159 2.420178 3.253703 15 H 3.467953 3.253703 2.420178 1.074159 2.120419 16 H 4.106382 3.407273 2.573000 1.073873 2.128432 6 7 8 9 10 6 C 0.000000 7 H 2.571543 0.000000 8 H 3.338236 2.427011 0.000000 9 H 2.107357 3.724309 3.130065 0.000000 10 H 1.074226 2.977648 4.020093 3.048571 0.000000 11 H 1.073879 2.549500 3.724310 2.427011 1.809082 12 H 2.419152 1.809082 3.048571 4.020093 2.194002 13 H 4.106382 4.248414 2.426652 3.724170 4.442944 14 H 3.467953 3.761316 3.048696 4.020018 3.370965 15 H 2.707268 4.442971 4.020018 3.048696 2.559438 16 H 3.376725 4.954750 3.724170 2.426652 3.761070 11 12 13 14 15 11 H 0.000000 12 H 2.977647 0.000000 13 H 4.954750 3.761070 0.000000 14 H 4.442971 2.559438 1.809218 0.000000 15 H 3.761316 3.370966 2.977626 2.193564 0.000000 16 H 4.248414 4.442944 2.549725 2.977626 1.809218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070723 1.206220 0.178831 2 6 0 -1.388244 -0.000086 -0.415085 3 6 0 -1.072101 -1.206084 0.178921 4 6 0 1.072101 -1.206084 0.178921 5 6 0 1.388244 -0.000085 -0.415085 6 6 0 1.070723 1.206221 0.178831 7 1 0 -1.274750 2.124247 -0.339644 8 1 0 -1.565033 -0.000079 -1.476903 9 1 0 1.565032 -0.000078 -1.476903 10 1 0 1.097001 1.279564 1.250228 11 1 0 1.274750 2.124247 -0.339644 12 1 0 -1.097001 1.279564 1.250228 13 1 0 -1.274862 -2.124167 -0.339939 14 1 0 -1.096782 -1.279873 1.250258 15 1 0 1.096782 -1.279874 1.250258 16 1 0 1.274863 -2.124167 -0.339939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345208 3.7568754 2.3803241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8177263309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602797406 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419748 -0.000194806 -0.000617850 2 6 -0.000224872 -0.000000470 0.000831365 3 6 -0.000205834 0.000085623 -0.000385938 4 6 -0.000309997 0.000125055 -0.000294810 5 6 0.000772689 -0.000378119 -0.000041396 6 6 -0.000663732 0.000215367 0.000330081 7 1 -0.000086256 0.000038453 0.000125863 8 1 0.000151509 -0.000027933 -0.000029472 9 1 -0.000045337 0.000046587 0.000142749 10 1 0.000079277 0.000000048 -0.000095261 11 1 0.000134754 -0.000045218 -0.000067502 12 1 -0.000091097 0.000064543 0.000053801 13 1 -0.000084407 0.000068899 0.000131056 14 1 -0.000040230 0.000026808 0.000032421 15 1 0.000042276 -0.000004426 -0.000039764 16 1 0.000151508 -0.000020412 -0.000075344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831365 RMS 0.000260881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360251 RMS 0.000098274 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20670 0.00584 0.01405 0.01468 0.01980 Eigenvalues --- 0.02069 0.03555 0.04070 0.05259 0.06118 Eigenvalues --- 0.06257 0.06276 0.06413 0.06584 0.07243 Eigenvalues --- 0.07605 0.07857 0.08242 0.08275 0.08675 Eigenvalues --- 0.09712 0.10035 0.12364 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22444 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35799 0.38514 0.40353 Eigenvalues --- 0.40704 0.454571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.61416 -0.55468 -0.17802 -0.17802 0.17533 R13 A1 A25 D38 D5 1 0.17533 0.11849 0.11849 0.09273 -0.09273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.17533 0.00054 -0.20670 2 R2 -0.58251 -0.55468 0.00000 0.00584 3 R3 0.00412 -0.00389 0.00000 0.01405 4 R4 0.00303 -0.00282 0.00023 0.01468 5 R5 -0.05312 -0.17802 0.00000 0.01980 6 R6 0.00002 0.02001 0.00022 0.02069 7 R7 0.58325 0.61416 0.00010 0.03555 8 R8 -0.00407 -0.00709 0.00000 0.04070 9 R9 -0.00299 -0.00349 0.00000 0.05259 10 R10 -0.05312 -0.17802 0.00015 0.06118 11 R11 -0.00299 -0.00349 -0.00008 0.06257 12 R12 -0.00407 -0.00709 0.00000 0.06276 13 R13 0.05320 0.17533 0.00000 0.06413 14 R14 0.00002 0.02001 0.00000 0.06584 15 R15 0.00303 -0.00282 -0.00006 0.07243 16 R16 0.00412 -0.00389 -0.00010 0.07605 17 A1 0.10968 0.11849 0.00000 0.07857 18 A2 -0.04418 -0.04664 -0.00003 0.08242 19 A3 -0.01436 -0.01433 0.00000 0.08275 20 A4 0.04295 -0.00825 0.00000 0.08675 21 A5 0.00056 0.04058 0.00000 0.09712 22 A6 -0.02079 -0.01619 0.00003 0.10035 23 A7 0.00004 -0.02165 0.00044 0.12364 24 A8 -0.00685 0.00730 0.00000 0.14993 25 A9 0.00688 0.00900 -0.00002 0.15015 26 A10 -0.11014 -0.07963 0.00000 0.15873 27 A11 0.04396 0.05910 0.00000 0.19231 28 A12 0.01409 -0.01792 0.00024 0.22444 29 A13 -0.04286 0.06062 -0.00001 0.34418 30 A14 -0.00002 -0.07199 0.00000 0.34437 31 A15 0.02062 0.00224 0.00000 0.34437 32 A16 -0.11014 -0.07963 -0.00001 0.34439 33 A17 -0.00002 -0.07199 0.00000 0.34441 34 A18 -0.04286 0.06062 0.00000 0.34441 35 A19 0.01409 -0.01792 -0.00002 0.34487 36 A20 0.04396 0.05910 0.00001 0.34507 37 A21 0.02062 0.00224 0.00000 0.34598 38 A22 0.00004 -0.02164 -0.00022 0.35799 39 A23 0.00688 0.00900 0.00000 0.38514 40 A24 -0.00685 0.00730 -0.00022 0.40353 41 A25 0.10968 0.11849 0.00000 0.40704 42 A26 0.00056 0.04058 -0.00022 0.45457 43 A27 0.04295 -0.00825 0.000001000.00000 44 A28 -0.01436 -0.01433 0.000001000.00000 45 A29 -0.04418 -0.04664 0.000001000.00000 46 A30 -0.02079 -0.01619 0.000001000.00000 47 D1 0.05608 0.02144 0.000001000.00000 48 D2 0.05448 0.03560 0.000001000.00000 49 D3 0.16561 0.07228 0.000001000.00000 50 D4 0.16401 0.08644 0.000001000.00000 51 D5 -0.00529 -0.09273 0.000001000.00000 52 D6 -0.00689 -0.07856 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00335 -0.01633 0.000001000.00000 55 D9 0.01271 -0.00792 0.000001000.00000 56 D10 -0.01271 0.00792 0.000001000.00000 57 D11 -0.01606 -0.00841 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00335 0.01633 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01606 0.00841 0.000001000.00000 62 D16 0.05514 0.07880 0.000001000.00000 63 D17 0.16496 0.03144 0.000001000.00000 64 D18 -0.00605 -0.06012 0.000001000.00000 65 D19 0.05398 0.06429 0.000001000.00000 66 D20 0.16380 0.01693 0.000001000.00000 67 D21 -0.00721 -0.07462 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00333 -0.05218 0.000001000.00000 70 D24 0.01277 -0.05890 0.000001000.00000 71 D25 -0.01277 0.05891 0.000001000.00000 72 D26 -0.01611 0.00673 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00333 0.05218 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01611 -0.00672 0.000001000.00000 77 D31 -0.05514 -0.07880 0.000001000.00000 78 D32 -0.05398 -0.06430 0.000001000.00000 79 D33 0.00605 0.06011 0.000001000.00000 80 D34 0.00721 0.07462 0.000001000.00000 81 D35 -0.16496 -0.03144 0.000001000.00000 82 D36 -0.16380 -0.01693 0.000001000.00000 83 D37 -0.05608 -0.02144 0.000001000.00000 84 D38 0.00529 0.09273 0.000001000.00000 85 D39 -0.16561 -0.07228 0.000001000.00000 86 D40 -0.05448 -0.03560 0.000001000.00000 87 D41 0.00689 0.07856 0.000001000.00000 88 D42 -0.16401 -0.08644 0.000001000.00000 RFO step: Lambda0=1.423320018D-06 Lambda=-9.27863653D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168967 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00007 0.00000 -0.00048 -0.00048 2.61030 R2 4.04675 -0.00014 0.00000 -0.00214 -0.00214 4.04461 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R5 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R6 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R7 4.05195 0.00036 0.00000 -0.00690 -0.00690 4.04505 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02987 0.00000 0.00000 0.00020 0.00020 2.03007 R10 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R11 2.02987 0.00000 0.00000 0.00020 0.00020 2.03007 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61078 0.00007 0.00000 -0.00048 -0.00048 2.61030 R14 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80270 0.00009 0.00000 0.00162 0.00162 1.80432 A2 2.08887 -0.00006 0.00000 -0.00073 -0.00073 2.08814 A3 2.07458 -0.00001 0.00000 0.00017 0.00017 2.07475 A4 1.76195 0.00011 0.00000 0.00114 0.00114 1.76309 A5 1.59526 -0.00002 0.00000 -0.00040 -0.00040 1.59487 A6 2.00261 -0.00002 0.00000 -0.00068 -0.00068 2.00193 A7 2.12348 0.00011 0.00000 -0.00018 -0.00018 2.12329 A8 2.05081 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A9 2.05091 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A10 1.80176 0.00002 0.00000 0.00247 0.00246 1.80423 A11 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A12 2.07570 -0.00003 0.00000 -0.00162 -0.00162 2.07407 A13 1.76075 0.00016 0.00000 0.00361 0.00361 1.76436 A14 1.59378 -0.00005 0.00000 0.00064 0.00064 1.59441 A15 2.00295 0.00000 0.00000 -0.00124 -0.00125 2.00171 A16 1.80176 0.00002 0.00000 0.00247 0.00246 1.80423 A17 1.59378 -0.00005 0.00000 0.00064 0.00064 1.59441 A18 1.76075 0.00016 0.00000 0.00361 0.00361 1.76436 A19 2.07570 -0.00003 0.00000 -0.00162 -0.00162 2.07407 A20 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A21 2.00295 0.00000 0.00000 -0.00124 -0.00125 2.00171 A22 2.12348 0.00011 0.00000 -0.00018 -0.00018 2.12329 A23 2.05091 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A24 2.05081 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A25 1.80270 0.00009 0.00000 0.00162 0.00162 1.80432 A26 1.59526 -0.00002 0.00000 -0.00040 -0.00040 1.59487 A27 1.76195 0.00011 0.00000 0.00114 0.00114 1.76309 A28 2.07458 -0.00001 0.00000 0.00017 0.00017 2.07475 A29 2.08887 -0.00006 0.00000 -0.00073 -0.00073 2.08814 A30 2.00261 -0.00002 0.00000 -0.00068 -0.00068 2.00193 D1 1.13513 -0.00016 0.00000 -0.00438 -0.00438 1.13075 D2 -1.63816 -0.00002 0.00000 -0.00208 -0.00208 -1.64024 D3 3.07345 0.00001 0.00000 -0.00216 -0.00216 3.07129 D4 0.30017 0.00016 0.00000 0.00013 0.00013 0.30030 D5 -0.59522 -0.00019 0.00000 -0.00493 -0.00493 -0.60015 D6 2.91468 -0.00004 0.00000 -0.00263 -0.00263 2.91205 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00001 0.00000 -0.00033 -0.00033 -2.09698 D9 2.16998 0.00001 0.00000 0.00032 0.00032 2.17030 D10 -2.16998 -0.00001 0.00000 -0.00032 -0.00032 -2.17029 D11 2.01656 -0.00001 0.00000 -0.00065 -0.00065 2.01591 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09665 -0.00001 0.00000 0.00033 0.00033 2.09698 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01656 0.00001 0.00000 0.00065 0.00065 -2.01591 D16 -1.13466 0.00019 0.00000 0.00395 0.00395 -1.13070 D17 -3.07101 -0.00001 0.00000 -0.00198 -0.00198 -3.07299 D18 0.59373 0.00014 0.00000 0.00565 0.00565 0.59938 D19 1.63861 0.00005 0.00000 0.00165 0.00166 1.64026 D20 -0.29775 -0.00015 0.00000 -0.00428 -0.00428 -0.30203 D21 -2.91619 0.00000 0.00000 0.00336 0.00335 -2.91284 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09723 -0.00004 0.00000 -0.00110 -0.00110 2.09613 D24 -2.16952 -0.00003 0.00000 -0.00180 -0.00181 -2.17133 D25 2.16952 0.00003 0.00000 0.00180 0.00181 2.17133 D26 -2.01643 0.00000 0.00000 0.00070 0.00071 -2.01573 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09723 0.00004 0.00000 0.00110 0.00110 -2.09613 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01643 0.00000 0.00000 -0.00070 -0.00071 2.01573 D31 1.13466 -0.00019 0.00000 -0.00395 -0.00395 1.13070 D32 -1.63861 -0.00005 0.00000 -0.00166 -0.00166 -1.64026 D33 -0.59373 -0.00014 0.00000 -0.00565 -0.00565 -0.59938 D34 2.91619 0.00000 0.00000 -0.00336 -0.00335 2.91284 D35 3.07101 0.00001 0.00000 0.00198 0.00198 3.07299 D36 0.29775 0.00015 0.00000 0.00428 0.00427 0.30203 D37 -1.13513 0.00016 0.00000 0.00438 0.00438 -1.13075 D38 0.59522 0.00019 0.00000 0.00493 0.00493 0.60015 D39 -3.07345 -0.00001 0.00000 0.00216 0.00216 -3.07129 D40 1.63816 0.00002 0.00000 0.00208 0.00208 1.64024 D41 -2.91468 0.00004 0.00000 0.00263 0.00263 -2.91205 D42 -0.30017 -0.00016 0.00000 -0.00013 -0.00013 -0.30030 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007460 0.001800 NO RMS Displacement 0.001689 0.001200 NO Predicted change in Energy=-3.927333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640472 1.467307 0.261596 2 6 0 -1.379721 0.311473 0.421527 3 6 0 -0.844701 -0.814830 1.015839 4 6 0 0.704649 -1.401369 -0.339684 5 6 0 0.632173 -0.450172 -1.338676 6 6 0 0.908707 0.880833 -1.093777 7 1 0 -1.066647 2.302083 -0.262628 8 1 0 -2.236401 0.177397 -0.216298 9 1 0 0.035233 -0.682578 -2.203746 10 1 0 1.667373 1.129302 -0.374969 11 1 0 0.779642 1.603131 -1.877941 12 1 0 0.080768 1.729946 1.013148 13 1 0 -1.426441 -1.716059 1.067085 14 1 0 -0.135586 -0.692515 1.813485 15 1 0 1.450488 -1.292958 0.425832 16 1 0 0.421946 -2.415805 -0.550066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381311 0.000000 3 C 2.412207 1.381308 0.000000 4 C 3.224932 2.803189 2.140550 0.000000 5 C 2.803074 2.779593 2.803189 1.381308 0.000000 6 C 2.140314 2.803074 3.224932 2.412207 1.381311 7 H 1.073912 2.128053 3.376223 4.105969 3.408633 8 H 2.106951 1.076428 2.107013 3.340284 3.143611 9 H 3.340134 3.143611 3.340284 2.107013 1.076428 10 H 2.417769 3.253926 3.467637 2.707837 2.120167 11 H 2.571534 3.408633 4.105969 3.376223 2.128053 12 H 1.074241 2.120167 2.707837 3.467638 3.253926 13 H 3.376445 2.128336 1.073901 2.572853 3.409992 14 H 2.707047 2.119767 1.074264 2.417562 3.253353 15 H 3.466720 3.253353 2.417562 1.074264 2.119767 16 H 4.106834 3.409992 2.572853 1.073901 2.128336 6 7 8 9 10 6 C 0.000000 7 H 2.571534 0.000000 8 H 3.340134 2.425853 0.000000 9 H 2.106951 3.726966 3.138443 0.000000 10 H 1.074241 2.977062 4.021287 3.048149 0.000000 11 H 1.073912 2.550794 3.726967 2.425853 1.808730 12 H 2.417769 1.808730 3.048149 4.021287 2.192021 13 H 4.106834 4.247711 2.426578 3.728660 4.443792 14 H 3.466720 3.760949 3.047981 4.020873 3.370313 15 H 2.707047 4.442327 4.020873 3.047981 2.560403 16 H 3.376445 4.955502 3.728659 2.426578 3.761587 11 12 13 14 15 11 H 0.000000 12 H 2.977062 0.000000 13 H 4.955502 3.761587 0.000000 14 H 4.442326 2.560403 1.808608 0.000000 15 H 3.760949 3.370315 2.977741 2.191288 0.000000 16 H 4.247711 4.443792 2.553695 2.977742 1.808608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070157 1.206059 0.178483 2 6 0 -1.389797 0.000004 -0.414209 3 6 0 -1.070275 -1.206147 0.178342 4 6 0 1.070275 -1.206147 0.178342 5 6 0 1.389797 0.000005 -0.414208 6 6 0 1.070157 1.206060 0.178483 7 1 0 -1.275398 2.123694 -0.340275 8 1 0 -1.569221 0.000131 -1.475577 9 1 0 1.569221 0.000132 -1.475577 10 1 0 1.096010 1.280545 1.249827 11 1 0 1.275397 2.123695 -0.340274 12 1 0 -1.096011 1.280545 1.249827 13 1 0 -1.276847 -2.124017 -0.339447 14 1 0 -1.095644 -1.279858 1.249774 15 1 0 1.095645 -1.279859 1.249774 16 1 0 1.276848 -2.124016 -0.339448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363227 3.7576148 2.3802749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8355636143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801434 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041875 0.000080506 -0.000192449 2 6 -0.000163941 0.000050754 0.000208628 3 6 0.000051886 -0.000083191 0.000023237 4 6 -0.000014179 -0.000058181 0.000081036 5 6 0.000219222 -0.000094304 -0.000126602 6 6 -0.000146485 0.000151814 -0.000027652 7 1 -0.000033465 0.000045068 0.000070077 8 1 0.000133397 -0.000034865 -0.000058398 9 1 -0.000073745 0.000043552 0.000122828 10 1 -0.000007364 -0.000018380 -0.000013368 11 1 0.000083714 0.000000705 -0.000032447 12 1 -0.000019193 -0.000013905 -0.000003018 13 1 -0.000022300 -0.000008938 -0.000016053 14 1 -0.000023573 -0.000022061 -0.000001127 15 1 -0.000008661 -0.000027701 -0.000014175 16 1 -0.000017187 -0.000010874 -0.000020517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219222 RMS 0.000081989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139552 RMS 0.000043528 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20624 0.00583 0.01401 0.01558 0.01828 Eigenvalues --- 0.01982 0.03897 0.04073 0.05260 0.06221 Eigenvalues --- 0.06245 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07595 0.07851 0.08237 0.08281 0.08683 Eigenvalues --- 0.09742 0.10047 0.12385 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22413 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34598 0.35808 0.38516 0.40354 Eigenvalues --- 0.40708 0.457981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.59282 -0.57990 -0.17818 -0.17818 0.17603 R13 A1 A25 D4 D42 1 0.17603 0.11831 0.11831 0.09801 -0.09801 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.17603 -0.00002 -0.20624 2 R2 -0.58301 -0.57990 0.00000 0.00583 3 R3 0.00409 -0.00382 0.00000 0.01401 4 R4 0.00301 -0.00191 -0.00006 0.01558 5 R5 -0.05315 -0.17818 -0.00006 0.01828 6 R6 0.00000 0.02059 0.00000 0.01982 7 R7 0.58289 0.59282 -0.00008 0.03897 8 R8 -0.00410 -0.00705 0.00000 0.04073 9 R9 -0.00302 -0.00301 0.00000 0.05260 10 R10 -0.05315 -0.17818 0.00004 0.06221 11 R11 -0.00302 -0.00301 -0.00001 0.06245 12 R12 -0.00410 -0.00705 0.00000 0.06275 13 R13 0.05314 0.17603 0.00000 0.06420 14 R14 0.00000 0.02059 0.00000 0.06595 15 R15 0.00301 -0.00191 0.00001 0.07257 16 R16 0.00409 -0.00382 -0.00004 0.07595 17 A1 0.10998 0.11831 0.00000 0.07851 18 A2 -0.04444 -0.04635 0.00003 0.08237 19 A3 -0.01445 -0.01791 0.00000 0.08281 20 A4 0.04299 -0.01091 0.00000 0.08683 21 A5 0.00024 0.05033 -0.00002 0.09742 22 A6 -0.02087 -0.01668 0.00002 0.10047 23 A7 -0.00002 -0.03000 0.00016 0.12385 24 A8 -0.00681 0.01013 0.00000 0.14982 25 A9 0.00681 0.01121 -0.00002 0.15004 26 A10 -0.10989 -0.08031 0.00000 0.15904 27 A11 0.04457 0.05697 0.00000 0.19247 28 A12 0.01443 -0.01590 0.00024 0.22413 29 A13 -0.04294 0.04950 0.00000 0.34418 30 A14 -0.00038 -0.05923 0.00000 0.34437 31 A15 0.02089 0.00284 0.00000 0.34437 32 A16 -0.10990 -0.08031 -0.00001 0.34439 33 A17 -0.00038 -0.05923 0.00000 0.34441 34 A18 -0.04294 0.04950 0.00000 0.34441 35 A19 0.01443 -0.01590 -0.00002 0.34491 36 A20 0.04457 0.05697 -0.00003 0.34516 37 A21 0.02089 0.00284 0.00000 0.34598 38 A22 -0.00002 -0.03000 -0.00014 0.35808 39 A23 0.00681 0.01121 0.00000 0.38516 40 A24 -0.00681 0.01013 0.00000 0.40354 41 A25 0.10998 0.11831 0.00000 0.40708 42 A26 0.00024 0.05033 0.00022 0.45798 43 A27 0.04299 -0.01091 0.000001000.00000 44 A28 -0.01445 -0.01791 0.000001000.00000 45 A29 -0.04444 -0.04635 0.000001000.00000 46 A30 -0.02087 -0.01668 0.000001000.00000 47 D1 0.05545 0.02701 0.000001000.00000 48 D2 0.05411 0.05053 0.000001000.00000 49 D3 0.16509 0.07448 0.000001000.00000 50 D4 0.16375 0.09801 0.000001000.00000 51 D5 -0.00572 -0.09755 0.000001000.00000 52 D6 -0.00706 -0.07402 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00328 -0.01554 0.000001000.00000 55 D9 0.01293 -0.00856 0.000001000.00000 56 D10 -0.01293 0.00856 0.000001000.00000 57 D11 -0.01621 -0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00328 0.01554 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01621 0.00698 0.000001000.00000 62 D16 0.05560 0.07331 0.000001000.00000 63 D17 0.16520 0.04101 0.000001000.00000 64 D18 -0.00557 -0.05015 0.000001000.00000 65 D19 0.05418 0.04957 0.000001000.00000 66 D20 0.16379 0.01726 0.000001000.00000 67 D21 -0.00699 -0.07389 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00323 -0.04690 0.000001000.00000 70 D24 0.01298 -0.05159 0.000001000.00000 71 D25 -0.01298 0.05159 0.000001000.00000 72 D26 -0.01622 0.00469 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00323 0.04690 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01622 -0.00469 0.000001000.00000 77 D31 -0.05560 -0.07331 0.000001000.00000 78 D32 -0.05418 -0.04957 0.000001000.00000 79 D33 0.00557 0.05015 0.000001000.00000 80 D34 0.00699 0.07389 0.000001000.00000 81 D35 -0.16520 -0.04101 0.000001000.00000 82 D36 -0.16379 -0.01726 0.000001000.00000 83 D37 -0.05545 -0.02701 0.000001000.00000 84 D38 0.00572 0.09755 0.000001000.00000 85 D39 -0.16509 -0.07448 0.000001000.00000 86 D40 -0.05411 -0.05053 0.000001000.00000 87 D41 0.00706 0.07403 0.000001000.00000 88 D42 -0.16375 -0.09801 0.000001000.00000 RFO step: Lambda0=1.619811590D-09 Lambda=-1.28665209D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050540 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 0.00011 0.00000 0.00040 0.00040 2.61070 R2 4.04461 0.00004 0.00000 -0.00081 -0.00081 4.04380 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R5 2.61029 0.00010 0.00000 0.00037 0.00037 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04505 0.00001 0.00000 -0.00113 -0.00113 4.04392 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03007 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R10 2.61029 0.00010 0.00000 0.00037 0.00037 2.61066 R11 2.03007 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61030 0.00011 0.00000 0.00040 0.00040 2.61070 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80432 -0.00003 0.00000 0.00009 0.00009 1.80441 A2 2.08814 0.00001 0.00000 0.00008 0.00008 2.08821 A3 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A4 1.76309 0.00005 0.00000 0.00031 0.00031 1.76341 A5 1.59487 0.00002 0.00000 0.00035 0.00035 1.59521 A6 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 A7 2.12329 0.00014 0.00000 0.00024 0.00024 2.12353 A8 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A9 2.05064 -0.00007 0.00000 -0.00041 -0.00041 2.05023 A10 1.80423 -0.00002 0.00000 0.00016 0.00016 1.80439 A11 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A12 2.07407 0.00002 0.00000 0.00003 0.00003 2.07410 A13 1.76436 0.00001 0.00000 0.00005 0.00005 1.76441 A14 1.59441 0.00001 0.00000 0.00052 0.00052 1.59493 A15 2.00171 0.00000 0.00000 -0.00022 -0.00022 2.00148 A16 1.80423 -0.00002 0.00000 0.00016 0.00016 1.80439 A17 1.59441 0.00001 0.00000 0.00052 0.00052 1.59493 A18 1.76436 0.00001 0.00000 0.00005 0.00005 1.76441 A19 2.07407 0.00002 0.00000 0.00003 0.00003 2.07410 A20 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A21 2.00171 0.00000 0.00000 -0.00022 -0.00022 2.00148 A22 2.12329 0.00014 0.00000 0.00024 0.00024 2.12353 A23 2.05064 -0.00007 0.00000 -0.00041 -0.00041 2.05023 A24 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A25 1.80432 -0.00003 0.00000 0.00009 0.00009 1.80441 A26 1.59487 0.00002 0.00000 0.00035 0.00035 1.59521 A27 1.76309 0.00005 0.00000 0.00031 0.00031 1.76340 A28 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A29 2.08814 0.00001 0.00000 0.00008 0.00008 2.08821 A30 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 1.13075 -0.00003 0.00000 -0.00042 -0.00042 1.13033 D2 -1.64024 0.00003 0.00000 0.00146 0.00146 -1.63878 D3 3.07129 0.00002 0.00000 0.00007 0.00007 3.07136 D4 0.30030 0.00008 0.00000 0.00195 0.00195 0.30225 D5 -0.60015 -0.00003 0.00000 -0.00080 -0.00080 -0.60095 D6 2.91205 0.00003 0.00000 0.00107 0.00107 2.91312 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09698 0.00002 0.00000 0.00014 0.00014 -2.09684 D9 2.17030 0.00002 0.00000 0.00025 0.00025 2.17055 D10 -2.17029 -0.00002 0.00000 -0.00025 -0.00025 -2.17055 D11 2.01591 0.00000 0.00000 -0.00012 -0.00012 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09698 -0.00002 0.00000 -0.00014 -0.00014 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00012 0.00012 -2.01580 D16 -1.13070 0.00002 0.00000 0.00038 0.00038 -1.13032 D17 -3.07299 0.00004 0.00000 0.00028 0.00028 -3.07271 D18 0.59938 0.00004 0.00000 0.00110 0.00110 0.60048 D19 1.64026 -0.00003 0.00000 -0.00149 -0.00149 1.63877 D20 -0.30203 -0.00002 0.00000 -0.00159 -0.00159 -0.30362 D21 -2.91284 -0.00002 0.00000 -0.00077 -0.00077 -2.91361 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09613 0.00002 0.00000 0.00020 0.00020 2.09633 D24 -2.17133 0.00002 0.00000 0.00010 0.00010 -2.17123 D25 2.17133 -0.00002 0.00000 -0.00010 -0.00010 2.17123 D26 -2.01573 0.00000 0.00000 0.00010 0.00010 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09613 -0.00002 0.00000 -0.00020 -0.00020 -2.09633 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01573 0.00000 0.00000 -0.00011 -0.00011 2.01562 D31 1.13070 -0.00002 0.00000 -0.00038 -0.00038 1.13032 D32 -1.64026 0.00003 0.00000 0.00149 0.00149 -1.63877 D33 -0.59938 -0.00004 0.00000 -0.00110 -0.00110 -0.60048 D34 2.91284 0.00002 0.00000 0.00077 0.00077 2.91361 D35 3.07299 -0.00004 0.00000 -0.00028 -0.00028 3.07271 D36 0.30203 0.00002 0.00000 0.00159 0.00159 0.30362 D37 -1.13075 0.00003 0.00000 0.00042 0.00042 -1.13033 D38 0.60015 0.00003 0.00000 0.00080 0.00080 0.60095 D39 -3.07129 -0.00002 0.00000 -0.00007 -0.00007 -3.07136 D40 1.64024 -0.00003 0.00000 -0.00146 -0.00146 1.63878 D41 -2.91205 -0.00003 0.00000 -0.00107 -0.00107 -2.91312 D42 -0.30030 -0.00008 0.00000 -0.00195 -0.00195 -0.30225 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001976 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-6.425008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640324 1.467524 0.261334 2 6 0 -1.379566 0.311485 0.421640 3 6 0 -0.844442 -0.815099 1.015779 4 6 0 0.704474 -1.401474 -0.339365 5 6 0 0.632275 -0.450140 -1.338515 6 6 0 0.908546 0.881166 -1.093768 7 1 0 -1.066734 2.302356 -0.262657 8 1 0 -2.235379 0.176933 -0.217185 9 1 0 0.034187 -0.682259 -2.202824 10 1 0 1.667462 1.129649 -0.375266 11 1 0 0.779728 1.603339 -1.878120 12 1 0 0.080628 1.730379 1.013050 13 1 0 -1.426373 -1.716255 1.066873 14 1 0 -0.135794 -0.692982 1.813853 15 1 0 1.450649 -1.293565 0.425877 16 1 0 0.421670 -2.415872 -0.549977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412720 1.381503 0.000000 4 C 3.224976 2.802960 2.139951 0.000000 5 C 2.802937 2.779518 2.802960 1.381503 0.000000 6 C 2.139887 2.802937 3.224976 2.412720 1.381522 7 H 1.073935 2.128308 3.376734 4.106266 3.408861 8 H 2.106848 1.076391 2.106901 3.339017 3.142298 9 H 3.338953 3.142298 3.339017 2.106901 1.076391 10 H 2.417705 3.254049 3.467955 2.708361 2.120187 11 H 2.571431 3.408861 4.106266 3.376734 2.128308 12 H 1.074217 2.120187 2.708361 3.467955 3.254049 13 H 3.376865 2.128438 1.073936 2.572373 3.409834 14 H 2.707887 2.119948 1.074252 2.417511 3.253663 15 H 3.467399 3.253663 2.417510 1.074252 2.119948 16 H 4.106923 3.409834 2.572373 1.073936 2.128438 6 7 8 9 10 6 C 0.000000 7 H 2.571431 0.000000 8 H 3.338953 2.425948 0.000000 9 H 2.106848 3.726151 3.135586 0.000000 10 H 1.074217 2.977205 4.020550 3.048043 0.000000 11 H 1.073935 2.551032 3.726152 2.425948 1.808598 12 H 2.417704 1.808598 3.048043 4.020550 2.192337 13 H 4.106923 4.248085 2.426408 3.727372 4.444182 14 H 3.467398 3.761727 3.047970 4.020285 3.371344 15 H 2.707887 4.443190 4.020285 3.047970 2.561406 16 H 3.376865 4.955761 3.727371 2.426408 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977205 0.000000 13 H 4.955762 3.762079 0.000000 14 H 4.443190 2.561406 1.808497 0.000000 15 H 3.761727 3.371345 2.977717 2.191798 0.000000 16 H 4.248085 4.444182 2.553220 2.977718 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069944 1.206335 0.178435 2 6 0 -1.389759 -0.000006 -0.414070 3 6 0 -1.069975 -1.206384 0.178332 4 6 0 1.069976 -1.206384 0.178331 5 6 0 1.389759 -0.000005 -0.414070 6 6 0 1.069943 1.206336 0.178435 7 1 0 -1.275516 2.123952 -0.340273 8 1 0 -1.567793 0.000099 -1.475635 9 1 0 1.567793 0.000100 -1.475635 10 1 0 1.096168 1.280907 1.249739 11 1 0 1.275516 2.123952 -0.340272 12 1 0 -1.096169 1.280907 1.249739 13 1 0 -1.276610 -2.124133 -0.339719 14 1 0 -1.095899 -1.280499 1.249710 15 1 0 1.095899 -1.280499 1.249709 16 1 0 1.276610 -2.124133 -0.339720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349062 3.7587310 2.3802586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300040942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802229 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052827 -0.000077651 -0.000077432 2 6 0.000006429 0.000055767 0.000109202 3 6 -0.000008189 0.000051462 -0.000000304 4 6 0.000020525 0.000040590 -0.000025429 5 6 0.000121921 0.000012040 0.000008158 6 6 -0.000099258 -0.000060072 -0.000036808 7 1 -0.000034269 0.000005270 0.000042844 8 1 0.000052969 -0.000017798 -0.000021286 9 1 -0.000029107 0.000013275 0.000050522 10 1 0.000008135 -0.000005741 0.000016526 11 1 0.000043003 -0.000023986 -0.000024764 12 1 0.000012483 -0.000007390 0.000012723 13 1 -0.000013164 0.000009685 -0.000036354 14 1 -0.000000393 -0.000005353 0.000002943 15 1 0.000000593 -0.000005720 0.000002080 16 1 -0.000028850 0.000015623 -0.000022622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121921 RMS 0.000041442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094145 RMS 0.000024257 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20321 0.00583 0.01401 0.01437 0.01765 Eigenvalues --- 0.01983 0.03875 0.04074 0.05261 0.06115 Eigenvalues --- 0.06180 0.06273 0.06422 0.06597 0.07254 Eigenvalues --- 0.07554 0.07850 0.08222 0.08280 0.08682 Eigenvalues --- 0.09749 0.10097 0.11294 0.14974 0.14993 Eigenvalues --- 0.15906 0.19251 0.22070 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34533 0.34598 0.35672 0.38515 0.40343 Eigenvalues --- 0.40709 0.463761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60553 -0.57061 -0.17770 -0.17770 0.17698 R13 A1 A25 D38 D5 1 0.17698 0.11784 0.11784 0.09522 -0.09522 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.17698 -0.00003 -0.20321 2 R2 -0.58304 -0.57061 0.00000 0.00583 3 R3 0.00409 -0.00375 0.00000 0.01401 4 R4 0.00301 -0.00194 0.00006 0.01437 5 R5 -0.05315 -0.17770 0.00000 0.01765 6 R6 0.00000 0.02086 0.00000 0.01983 7 R7 0.58292 0.60553 -0.00004 0.03875 8 R8 -0.00410 -0.00698 0.00000 0.04074 9 R9 -0.00302 -0.00274 0.00000 0.05261 10 R10 -0.05315 -0.17770 -0.00001 0.06115 11 R11 -0.00302 -0.00274 -0.00002 0.06180 12 R12 -0.00410 -0.00698 0.00000 0.06273 13 R13 0.05313 0.17698 0.00000 0.06422 14 R14 0.00000 0.02086 0.00000 0.06597 15 R15 0.00301 -0.00194 0.00000 0.07254 16 R16 0.00409 -0.00375 -0.00001 0.07554 17 A1 0.10997 0.11784 0.00000 0.07850 18 A2 -0.04449 -0.04638 0.00001 0.08222 19 A3 -0.01449 -0.01623 0.00000 0.08280 20 A4 0.04300 -0.01350 0.00000 0.08682 21 A5 0.00024 0.04858 -0.00001 0.09749 22 A6 -0.02090 -0.01597 -0.00002 0.10097 23 A7 -0.00001 -0.02774 0.00010 0.11294 24 A8 -0.00678 0.00995 0.00000 0.14974 25 A9 0.00679 0.01107 0.00000 0.14993 26 A10 -0.10988 -0.08138 0.00000 0.15906 27 A11 0.04459 0.05736 0.00000 0.19251 28 A12 0.01449 -0.01613 0.00007 0.22070 29 A13 -0.04298 0.05167 0.00000 0.34417 30 A14 -0.00035 -0.05916 0.00000 0.34437 31 A15 0.02093 0.00213 0.00000 0.34437 32 A16 -0.10989 -0.08138 0.00001 0.34441 33 A17 -0.00035 -0.05916 0.00000 0.34441 34 A18 -0.04298 0.05167 0.00000 0.34441 35 A19 0.01449 -0.01613 0.00001 0.34496 36 A20 0.04459 0.05736 0.00001 0.34533 37 A21 0.02093 0.00213 0.00000 0.34598 38 A22 -0.00001 -0.02773 -0.00005 0.35672 39 A23 0.00679 0.01107 0.00000 0.38515 40 A24 -0.00678 0.00995 0.00001 0.40343 41 A25 0.10997 0.11784 0.00000 0.40709 42 A26 0.00024 0.04858 -0.00016 0.46376 43 A27 0.04300 -0.01350 0.000001000.00000 44 A28 -0.01449 -0.01623 0.000001000.00000 45 A29 -0.04449 -0.04638 0.000001000.00000 46 A30 -0.02090 -0.01597 0.000001000.00000 47 D1 0.05541 0.02749 0.000001000.00000 48 D2 0.05408 0.04506 0.000001000.00000 49 D3 0.16507 0.07142 0.000001000.00000 50 D4 0.16373 0.08899 0.000001000.00000 51 D5 -0.00571 -0.09522 0.000001000.00000 52 D6 -0.00705 -0.07765 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00328 -0.01677 0.000001000.00000 55 D9 0.01295 -0.00982 0.000001000.00000 56 D10 -0.01295 0.00982 0.000001000.00000 57 D11 -0.01623 -0.00694 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00328 0.01677 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01623 0.00694 0.000001000.00000 62 D16 0.05557 0.07308 0.000001000.00000 63 D17 0.16518 0.03861 0.000001000.00000 64 D18 -0.00557 -0.05105 0.000001000.00000 65 D19 0.05415 0.05528 0.000001000.00000 66 D20 0.16376 0.02081 0.000001000.00000 67 D21 -0.00699 -0.06885 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00324 -0.04739 0.000001000.00000 70 D24 0.01299 -0.05252 0.000001000.00000 71 D25 -0.01299 0.05252 0.000001000.00000 72 D26 -0.01623 0.00513 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00324 0.04739 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01623 -0.00513 0.000001000.00000 77 D31 -0.05557 -0.07308 0.000001000.00000 78 D32 -0.05415 -0.05528 0.000001000.00000 79 D33 0.00558 0.05105 0.000001000.00000 80 D34 0.00699 0.06885 0.000001000.00000 81 D35 -0.16518 -0.03861 0.000001000.00000 82 D36 -0.16376 -0.02082 0.000001000.00000 83 D37 -0.05542 -0.02749 0.000001000.00000 84 D38 0.00571 0.09522 0.000001000.00000 85 D39 -0.16507 -0.07142 0.000001000.00000 86 D40 -0.05408 -0.04506 0.000001000.00000 87 D41 0.00705 0.07765 0.000001000.00000 88 D42 -0.16373 -0.08899 0.000001000.00000 RFO step: Lambda0=4.020034389D-09 Lambda=-4.71595354D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034272 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00016 -0.00016 2.61054 R2 4.04380 0.00004 0.00000 -0.00059 -0.00059 4.04321 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02998 0.00002 0.00000 0.00008 0.00008 2.03005 R5 2.61066 -0.00007 0.00000 -0.00019 -0.00019 2.61047 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R7 4.04392 0.00001 0.00000 -0.00058 -0.00058 4.04334 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R10 2.61066 -0.00007 0.00000 -0.00019 -0.00019 2.61047 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61070 -0.00009 0.00000 -0.00016 -0.00016 2.61054 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R15 2.02998 0.00002 0.00000 0.00008 0.00008 2.03005 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A2 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A3 2.07451 0.00000 0.00000 -0.00016 -0.00016 2.07435 A4 1.76341 0.00004 0.00000 0.00048 0.00048 1.76388 A5 1.59521 0.00000 0.00000 0.00008 0.00008 1.59530 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A8 2.05011 -0.00002 0.00000 -0.00021 -0.00021 2.04991 A9 2.05023 -0.00002 0.00000 -0.00030 -0.00030 2.04993 A10 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A11 2.08846 -0.00002 0.00000 -0.00030 -0.00030 2.08815 A12 2.07410 0.00001 0.00000 0.00013 0.00013 2.07423 A13 1.76441 0.00000 0.00000 -0.00012 -0.00012 1.76429 A14 1.59493 0.00000 0.00000 0.00029 0.00029 1.59522 A15 2.00148 0.00001 0.00000 0.00004 0.00004 2.00153 A16 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A17 1.59493 0.00000 0.00000 0.00029 0.00029 1.59522 A18 1.76441 0.00000 0.00000 -0.00012 -0.00012 1.76429 A19 2.07410 0.00001 0.00000 0.00013 0.00013 2.07423 A20 2.08846 -0.00002 0.00000 -0.00030 -0.00030 2.08815 A21 2.00148 0.00001 0.00000 0.00004 0.00004 2.00153 A22 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A23 2.05023 -0.00002 0.00000 -0.00030 -0.00030 2.04993 A24 2.05011 -0.00002 0.00000 -0.00021 -0.00021 2.04991 A25 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A26 1.59521 0.00000 0.00000 0.00008 0.00008 1.59530 A27 1.76340 0.00004 0.00000 0.00048 0.00048 1.76388 A28 2.07451 0.00000 0.00000 -0.00016 -0.00016 2.07435 A29 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13033 -0.00002 0.00000 -0.00031 -0.00031 1.13002 D2 -1.63878 0.00001 0.00000 0.00102 0.00102 -1.63776 D3 3.07136 0.00002 0.00000 0.00031 0.00031 3.07167 D4 0.30225 0.00005 0.00000 0.00164 0.00164 0.30389 D5 -0.60095 -0.00001 0.00000 -0.00043 -0.00043 -0.60138 D6 2.91312 0.00002 0.00000 0.00090 0.00090 2.91402 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00012 0.00012 -2.09672 D9 2.17055 0.00000 0.00000 0.00011 0.00011 2.17065 D10 -2.17055 0.00000 0.00000 -0.00011 -0.00011 -2.17065 D11 2.01580 0.00001 0.00000 0.00001 0.00001 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00012 -0.00012 2.09672 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 -0.00001 -0.00001 -2.01581 D16 -1.13032 0.00002 0.00000 0.00031 0.00031 -1.13001 D17 -3.07271 0.00003 0.00000 0.00051 0.00051 -3.07220 D18 0.60048 0.00002 0.00000 0.00077 0.00077 0.60125 D19 1.63877 -0.00001 0.00000 -0.00100 -0.00100 1.63776 D20 -0.30362 0.00000 0.00000 -0.00080 -0.00080 -0.30442 D21 -2.91361 -0.00001 0.00000 -0.00054 -0.00054 -2.91415 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09633 0.00001 0.00000 0.00024 0.00024 2.09657 D24 -2.17123 0.00002 0.00000 0.00033 0.00033 -2.17090 D25 2.17123 -0.00002 0.00000 -0.00033 -0.00033 2.17090 D26 -2.01562 -0.00001 0.00000 -0.00010 -0.00010 -2.01572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09633 -0.00001 0.00000 -0.00024 -0.00024 -2.09657 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00010 0.00010 2.01572 D31 1.13032 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D32 -1.63877 0.00001 0.00000 0.00100 0.00100 -1.63777 D33 -0.60048 -0.00002 0.00000 -0.00077 -0.00077 -0.60125 D34 2.91361 0.00001 0.00000 0.00054 0.00054 2.91415 D35 3.07271 -0.00003 0.00000 -0.00051 -0.00051 3.07220 D36 0.30362 0.00000 0.00000 0.00080 0.00080 0.30442 D37 -1.13033 0.00002 0.00000 0.00031 0.00031 -1.13002 D38 0.60095 0.00001 0.00000 0.00043 0.00043 0.60138 D39 -3.07136 -0.00002 0.00000 -0.00031 -0.00031 -3.07167 D40 1.63878 -0.00001 0.00000 -0.00102 -0.00102 1.63776 D41 -2.91312 -0.00002 0.00000 -0.00090 -0.00090 -2.91402 D42 -0.30225 -0.00005 0.00000 -0.00164 -0.00164 -0.30389 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.337788D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3639 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5482 3.3639 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 60.9926 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6459 121.8653 112.9032 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8606 121.6586 113.0491 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0357 98.0326 111.421 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3989 112.0032 112.9208 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6894 116.4755 106.6517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6693 125.2992 125.2991 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4629 118.9769 115.7196 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4694 115.7196 118.9769 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3839 100.0 60.9927 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6598 112.9033 121.8653 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8372 113.0491 121.6586 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0934 111.421 98.0326 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3828 112.9208 112.0031 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6765 106.6517 116.4755 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3839 100.0 60.9926 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3828 112.9208 112.0032 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0934 111.421 98.0326 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8372 113.0491 121.6586 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6598 112.9032 121.8653 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6765 106.6517 116.4755 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 125.2991 125.2992 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4694 115.7196 118.9769 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4629 118.9769 115.7196 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 60.9927 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3989 112.0031 112.9208 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0357 98.0326 111.421 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 121.6586 113.0491 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6459 121.8653 112.9033 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6894 116.4755 106.6517 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7633 98.5861 118.5863 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8952 -80.6157 -60.6386 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9761 179.5803 -122.9184 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3176 0.3785 57.8567 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4321 -0.7017 -1.7318 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9094 -179.9035 179.0433 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1401 -115.0385 -120.411 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3632 122.0988 119.5828 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3632 -122.0988 -119.5828 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 122.8627 120.0063 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1402 115.0385 120.411 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -0.0001 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4966 -122.8627 -120.0063 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7627 -118.5865 -98.586 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0532 122.9182 -179.5803 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.405 1.7316 0.7017 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8945 60.6384 80.6158 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.396 -57.8569 -0.3785 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9378 -179.0435 179.9034 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.111 120.411 115.0385 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4024 -119.5828 -122.0988 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4025 119.5828 122.0988 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4866 -120.0063 -122.8627 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1109 -120.411 -115.0385 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 -0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4867 120.0063 122.8627 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7627 118.5863 98.5861 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8945 -60.6386 -80.6157 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.405 -1.7318 -0.7017 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9378 179.0433 -179.9035 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0532 -122.9184 179.5803 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.396 57.8567 0.3785 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7633 -98.586 -118.5865 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.432 0.7017 1.7316 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9761 -179.5803 122.9182 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8952 80.6158 60.6384 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9095 179.9034 -179.0435 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3176 -0.3785 -57.8569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640324 1.467524 0.261334 2 6 0 -1.379566 0.311485 0.421640 3 6 0 -0.844442 -0.815099 1.015779 4 6 0 0.704474 -1.401474 -0.339365 5 6 0 0.632275 -0.450140 -1.338515 6 6 0 0.908546 0.881166 -1.093768 7 1 0 -1.066734 2.302356 -0.262657 8 1 0 -2.235379 0.176933 -0.217185 9 1 0 0.034187 -0.682259 -2.202824 10 1 0 1.667462 1.129649 -0.375266 11 1 0 0.779728 1.603339 -1.878120 12 1 0 0.080628 1.730379 1.013050 13 1 0 -1.426373 -1.716255 1.066873 14 1 0 -0.135794 -0.692982 1.813853 15 1 0 1.450649 -1.293565 0.425877 16 1 0 0.421670 -2.415872 -0.549977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412720 1.381503 0.000000 4 C 3.224976 2.802960 2.139951 0.000000 5 C 2.802937 2.779518 2.802960 1.381503 0.000000 6 C 2.139887 2.802937 3.224976 2.412720 1.381522 7 H 1.073935 2.128308 3.376734 4.106266 3.408861 8 H 2.106848 1.076391 2.106901 3.339017 3.142298 9 H 3.338953 3.142298 3.339017 2.106901 1.076391 10 H 2.417705 3.254049 3.467955 2.708361 2.120187 11 H 2.571431 3.408861 4.106266 3.376734 2.128308 12 H 1.074217 2.120187 2.708361 3.467955 3.254049 13 H 3.376865 2.128438 1.073936 2.572373 3.409834 14 H 2.707887 2.119948 1.074252 2.417511 3.253663 15 H 3.467399 3.253663 2.417510 1.074252 2.119948 16 H 4.106923 3.409834 2.572373 1.073936 2.128438 6 7 8 9 10 6 C 0.000000 7 H 2.571431 0.000000 8 H 3.338953 2.425948 0.000000 9 H 2.106848 3.726151 3.135586 0.000000 10 H 1.074217 2.977205 4.020550 3.048043 0.000000 11 H 1.073935 2.551032 3.726152 2.425948 1.808598 12 H 2.417704 1.808598 3.048043 4.020550 2.192337 13 H 4.106923 4.248085 2.426408 3.727372 4.444182 14 H 3.467398 3.761727 3.047970 4.020285 3.371344 15 H 2.707887 4.443190 4.020285 3.047970 2.561406 16 H 3.376865 4.955761 3.727371 2.426408 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977205 0.000000 13 H 4.955762 3.762079 0.000000 14 H 4.443190 2.561406 1.808497 0.000000 15 H 3.761727 3.371345 2.977717 2.191798 0.000000 16 H 4.248085 4.444182 2.553220 2.977718 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069944 1.206335 0.178435 2 6 0 -1.389759 -0.000006 -0.414070 3 6 0 -1.069975 -1.206384 0.178332 4 6 0 1.069976 -1.206384 0.178331 5 6 0 1.389759 -0.000005 -0.414070 6 6 0 1.069943 1.206336 0.178435 7 1 0 -1.275516 2.123952 -0.340273 8 1 0 -1.567793 0.000099 -1.475635 9 1 0 1.567793 0.000100 -1.475635 10 1 0 1.096168 1.280907 1.249739 11 1 0 1.275516 2.123952 -0.340272 12 1 0 -1.096169 1.280907 1.249739 13 1 0 -1.276610 -2.124133 -0.339719 14 1 0 -1.095899 -1.280499 1.249710 15 1 0 1.095899 -1.280499 1.249709 16 1 0 1.276610 -2.124133 -0.339720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349062 3.7587310 2.3802586 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63441 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439271 -0.105840 -0.020012 -0.033005 0.081100 2 C 0.439271 5.281998 0.439221 -0.032994 -0.086042 -0.033005 3 C -0.105840 0.439221 5.342094 0.081186 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081186 5.342094 0.439221 -0.105840 5 C -0.033005 -0.086042 -0.032994 0.439221 5.281998 0.439271 6 C 0.081100 -0.033005 -0.020012 -0.105840 0.439271 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043427 0.407739 -0.043418 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043418 0.407739 -0.043427 10 H -0.016281 -0.000076 0.000331 0.000913 -0.054283 0.395205 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395205 -0.054283 0.000913 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054343 0.395203 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395203 -0.054343 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043427 0.000475 -0.016281 -0.009506 0.395205 2 C -0.044215 0.407739 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043418 0.000470 0.000331 0.000120 0.000913 4 C 0.000120 0.000470 -0.043418 0.000913 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043427 0.395205 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469639 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469639 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477357 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000227 0.477357 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054343 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395203 0.392447 5 C 0.000416 -0.000075 -0.054343 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219554 3 C -0.427179 4 C -0.427179 5 C -0.219554 6 C -0.427234 7 H 0.214966 8 H 0.208788 9 H 0.208788 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 Electronic spatial extent (au): = 587.7946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8218 YY= -35.7144 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9287 YY= 3.1787 ZZ= 2.7499 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2548 XZZ= 0.0000 YZZ= 0.0051 YYZ= -1.4196 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1625 YYYY= -307.7438 ZZZZ= -89.1463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0019 XXYY= -116.4775 XXZZ= -75.9878 YYZZ= -68.2376 XXYZ= 0.0054 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288300040942D+02 E-N=-9.960052240535D+02 KE= 2.312128711046D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|SHP13|23-Oct-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-0.6403235445,1.467523901,0.2613342873|C,-1 .3795660634,0.3114851501,0.4216404662|C,-0.8444417001,-0.8150988043,1. 0157785586|C,0.7044741905,-1.4014742152,-0.3393650751|C,0.6322748069,- 0.4501399627,-1.3385147057|C,0.9085464052,0.8811662531,-1.0937681042|H ,-1.0667335259,2.3023559955,-0.2626566592|H,-2.2353787705,0.1769327562 ,-0.2171851214|H,0.0341872072,-0.6822593277,-2.2028235005|H,1.66746227 75,1.1296487542,-0.3752662687|H,0.7797275168,1.6033392949,-1.878120320 4|H,0.0806284317,1.7303788771,1.0130504876|H,-1.426373072,-1.716255201 1,1.0668731148|H,-0.1357937044,-0.6929821937,1.8138525695|H,1.45064930 56,-1.2935648859,0.4258766142|H,0.4216701094,-2.4158716015,-0.54997710 32||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028022|RMSD=2.086e-009 |RMSF=4.144e-005|Dipole=0.0427056,0.0110383,0.0440358|Quadrupole=-1.33 36231,1.845288,-0.5116649,1.3049984,2.9490943,-1.2141385|PG=C01 [X(C6H 10)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 23 08:49:15 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6403235445,1.467523901,0.2613342873 C,0,-1.3795660634,0.3114851501,0.4216404662 C,0,-0.8444417001,-0.8150988043,1.0157785586 C,0,0.7044741905,-1.4014742152,-0.3393650751 C,0,0.6322748069,-0.4501399627,-1.3385147057 C,0,0.9085464052,0.8811662531,-1.0937681042 H,0,-1.0667335259,2.3023559955,-0.2626566592 H,0,-2.2353787705,0.1769327562,-0.2171851214 H,0,0.0341872072,-0.6822593277,-2.2028235005 H,0,1.6674622775,1.1296487542,-0.3752662687 H,0,0.7797275168,1.6033392949,-1.8781203204 H,0,0.0806284317,1.7303788771,1.0130504876 H,0,-1.426373072,-1.7162552011,1.0668731148 H,0,-0.1357937044,-0.6929821937,1.8138525695 H,0,1.4506493056,-1.2935648859,0.4258766142 H,0,0.4216701094,-2.4158716015,-0.5499771032 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6459 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8606 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0357 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3989 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6693 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4629 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4694 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3839 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6598 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8372 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0934 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3828 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6765 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3839 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3828 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0934 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8372 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6598 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6765 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6693 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4694 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4629 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3989 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0357 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8606 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6459 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6894 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7633 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8952 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9761 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3176 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4321 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9094 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1401 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3632 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3632 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4967 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1402 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4966 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7627 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0532 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.405 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8945 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.396 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9378 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.111 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4024 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4025 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4866 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1109 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4867 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7627 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8945 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.405 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9378 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0532 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.396 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7633 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.432 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9761 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8952 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9095 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3176 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640324 1.467524 0.261334 2 6 0 -1.379566 0.311485 0.421640 3 6 0 -0.844442 -0.815099 1.015779 4 6 0 0.704474 -1.401474 -0.339365 5 6 0 0.632275 -0.450140 -1.338515 6 6 0 0.908546 0.881166 -1.093768 7 1 0 -1.066734 2.302356 -0.262657 8 1 0 -2.235379 0.176933 -0.217185 9 1 0 0.034187 -0.682259 -2.202824 10 1 0 1.667462 1.129649 -0.375266 11 1 0 0.779728 1.603339 -1.878120 12 1 0 0.080628 1.730379 1.013050 13 1 0 -1.426373 -1.716255 1.066873 14 1 0 -0.135794 -0.692982 1.813853 15 1 0 1.450649 -1.293565 0.425877 16 1 0 0.421670 -2.415872 -0.549977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412720 1.381503 0.000000 4 C 3.224976 2.802960 2.139951 0.000000 5 C 2.802937 2.779518 2.802960 1.381503 0.000000 6 C 2.139887 2.802937 3.224976 2.412720 1.381522 7 H 1.073935 2.128308 3.376734 4.106266 3.408861 8 H 2.106848 1.076391 2.106901 3.339017 3.142298 9 H 3.338953 3.142298 3.339017 2.106901 1.076391 10 H 2.417705 3.254049 3.467955 2.708361 2.120187 11 H 2.571431 3.408861 4.106266 3.376734 2.128308 12 H 1.074217 2.120187 2.708361 3.467955 3.254049 13 H 3.376865 2.128438 1.073936 2.572373 3.409834 14 H 2.707887 2.119948 1.074252 2.417511 3.253663 15 H 3.467399 3.253663 2.417510 1.074252 2.119948 16 H 4.106923 3.409834 2.572373 1.073936 2.128438 6 7 8 9 10 6 C 0.000000 7 H 2.571431 0.000000 8 H 3.338953 2.425948 0.000000 9 H 2.106848 3.726151 3.135586 0.000000 10 H 1.074217 2.977205 4.020550 3.048043 0.000000 11 H 1.073935 2.551032 3.726152 2.425948 1.808598 12 H 2.417704 1.808598 3.048043 4.020550 2.192337 13 H 4.106923 4.248085 2.426408 3.727372 4.444182 14 H 3.467398 3.761727 3.047970 4.020285 3.371344 15 H 2.707887 4.443190 4.020285 3.047970 2.561406 16 H 3.376865 4.955761 3.727371 2.426408 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977205 0.000000 13 H 4.955762 3.762079 0.000000 14 H 4.443190 2.561406 1.808497 0.000000 15 H 3.761727 3.371345 2.977717 2.191798 0.000000 16 H 4.248085 4.444182 2.553220 2.977718 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069944 1.206335 0.178435 2 6 0 -1.389759 -0.000006 -0.414070 3 6 0 -1.069975 -1.206384 0.178332 4 6 0 1.069976 -1.206384 0.178331 5 6 0 1.389759 -0.000005 -0.414070 6 6 0 1.069943 1.206336 0.178435 7 1 0 -1.275516 2.123952 -0.340273 8 1 0 -1.567793 0.000099 -1.475635 9 1 0 1.567793 0.000100 -1.475635 10 1 0 1.096168 1.280907 1.249739 11 1 0 1.275516 2.123952 -0.340272 12 1 0 -1.096169 1.280907 1.249739 13 1 0 -1.276610 -2.124133 -0.339719 14 1 0 -1.095899 -1.280499 1.249710 15 1 0 1.095899 -1.280499 1.249709 16 1 0 1.276610 -2.124133 -0.339720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349062 3.7587310 2.3802586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300040942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\shuang\TS_anti_QST2_opt+freq_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802229 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. 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= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.23D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.04D-14 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 1.63D+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 canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63441 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439271 -0.105840 -0.020012 -0.033005 0.081100 2 C 0.439271 5.281998 0.439221 -0.032994 -0.086042 -0.033005 3 C -0.105840 0.439221 5.342094 0.081186 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081186 5.342094 0.439221 -0.105840 5 C -0.033005 -0.086042 -0.032994 0.439221 5.281998 0.439271 6 C 0.081100 -0.033005 -0.020012 -0.105840 0.439271 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043427 0.407739 -0.043418 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043418 0.407739 -0.043427 10 H -0.016281 -0.000076 0.000331 0.000913 -0.054283 0.395205 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395205 -0.054283 0.000913 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054343 0.395203 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395203 -0.054343 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043427 0.000475 -0.016281 -0.009506 0.395205 2 C -0.044215 0.407739 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043418 0.000470 0.000331 0.000120 0.000913 4 C 0.000120 0.000470 -0.043418 0.000913 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043427 0.395205 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469639 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469639 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477357 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000227 0.477357 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054343 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395203 0.392447 5 C 0.000416 -0.000075 -0.054343 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219554 3 C -0.427179 4 C -0.427179 5 C -0.219554 6 C -0.427234 7 H 0.214966 8 H 0.208788 9 H 0.208788 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 APT charges: 1 1 C 0.064225 2 C -0.168814 3 C 0.064386 4 C 0.064386 5 C -0.168814 6 C 0.064225 7 H 0.004967 8 H 0.022933 9 H 0.022933 10 H 0.003731 11 H 0.004967 12 H 0.003731 13 H 0.004918 14 H 0.003654 15 H 0.003654 16 H 0.004918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072922 2 C -0.145881 3 C 0.072958 4 C 0.072958 5 C -0.145881 6 C 0.072922 Electronic spatial extent (au): = 587.7946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8218 YY= -35.7144 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9287 YY= 3.1787 ZZ= 2.7499 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2548 XZZ= 0.0000 YZZ= 0.0051 YYZ= -1.4196 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1625 YYYY= -307.7438 ZZZZ= -89.1463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0019 XXYY= -116.4775 XXZZ= -75.9878 YYZZ= -68.2376 XXYZ= 0.0054 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288300040942D+02 E-N=-9.960052240487D+02 KE= 2.312128711020D+02 Exact polarizability: 63.747 0.000 74.240 0.000 0.000 50.332 Approx polarizability: 59.553 0.000 74.161 0.000 0.002 47.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2240 -1.5615 -0.0002 0.0003 0.0005 4.2640 Low frequencies --- 7.8519 155.3812 382.0874 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2425459 1.1554378 0.3269398 Diagonal vibrational hyperpolarizability: -0.0000013 0.0141389 -0.5465816 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2240 155.3811 382.0874 Red. masses -- 8.4474 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6114 0.0000 0.0605 Raman Activ -- 27.0424 0.1945 42.0994 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2670 442.0190 459.4153 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1920 0.0036 Raman Activ -- 21.0870 18.1850 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.8637 494.3133 858.5545 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7786 0.0418 0.1414 Raman Activ -- 0.6401 8.2097 5.1447 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.02 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 -0.04 -0.01 4 6 -0.01 0.09 0.03 0.05 -0.08 -0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.09 -0.02 0.00 0.03 -0.02 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.37 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.22 -0.08 -0.01 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.37 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.39 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.20 0.07 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.20 0.07 0.00 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.39 -0.03 0.13 10 11 12 A A A Frequencies -- 865.3410 872.1689 886.1053 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7675 71.8097 7.4844 Raman Activ -- 1.1293 6.2379 0.6321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.30 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 -0.01 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.01 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.30 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 13 1 0.28 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.38 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.38 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.28 -0.06 0.05 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2133 1085.1651 1105.7652 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6386 Raman Activ -- 0.7754 3.8299 7.1571 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2438 1131.0132 1160.6389 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3806 0.1532 Raman Activ -- 0.0001 0.1120 19.3103 Depolar (P) -- 0.7407 0.7500 0.3199 Depolar (U) -- 0.8510 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5321 1188.1451 1198.1497 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5834 0.0000 0.0002 Raman Activ -- 2.9820 5.4065 6.9304 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4630 1396.2955 1403.0647 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4080 3.5281 2.1034 Raman Activ -- 3.2366 7.0405 2.6149 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6451 1423.3286 1582.8927 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4145 Raman Activ -- 9.9328 8.8688 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.6876 1671.4126 1686.9554 Red. masses -- 1.1986 1.2689 1.4799 Frc consts -- 1.8072 2.0885 2.4814 IR Inten -- 0.0000 0.5768 0.7304 Raman Activ -- 9.3520 3.5417 22.4018 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.03 2 6 0.00 0.08 0.00 0.02 0.00 0.03 -0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.05 -0.01 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.05 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.01 0.09 0.03 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.05 -0.12 -0.36 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.11 -0.42 0.07 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.05 -0.12 -0.36 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.11 -0.42 0.07 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.02 0.16 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.07 -0.22 -0.03 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.07 -0.22 -0.03 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.02 0.16 31 32 33 A A A Frequencies -- 1687.1586 1747.3258 3301.9272 Red. masses -- 1.2578 2.8504 1.0714 Frc consts -- 2.1095 5.1275 6.8821 IR Inten -- 7.8108 0.0000 0.4884 Raman Activ -- 11.5678 22.2109 20.8895 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.02 -0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 0.08 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 0.08 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 -0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.04 -0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.03 0.13 0.25 0.01 0.00 -0.20 0.04 -0.20 0.12 8 1 0.00 0.06 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.06 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.04 0.22 -0.05 0.01 0.30 -0.07 0.00 0.01 0.17 11 1 -0.03 0.13 0.25 0.01 0.00 0.20 0.04 0.20 -0.12 12 1 -0.04 0.22 -0.05 0.01 -0.30 0.07 0.00 -0.01 -0.17 13 1 0.00 -0.17 0.39 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.09 -0.40 -0.07 -0.02 -0.30 -0.07 0.00 0.01 -0.20 15 1 0.09 -0.40 -0.07 -0.02 0.30 0.07 0.00 -0.01 0.20 16 1 0.00 -0.17 0.39 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.9202 3307.1650 3308.9658 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9345 IR Inten -- 0.0135 27.3932 30.9806 Raman Activ -- 26.9810 77.9579 2.0216 Depolar (P) -- 0.7500 0.6979 0.7500 Depolar (U) -- 0.8571 0.8221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.27 0.16 -0.03 0.15 -0.09 0.03 -0.18 0.10 8 1 0.00 0.00 -0.03 0.11 0.00 0.64 0.07 0.00 0.40 9 1 0.00 0.00 0.03 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.36 11 1 0.05 0.27 -0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 13 1 -0.05 -0.25 -0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.25 0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5521 3324.6713 3379.8078 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5046 IR Inten -- 30.9437 1.1418 0.0012 Raman Activ -- 0.3278 361.5528 23.4658 Depolar (P) -- 0.6000 0.0783 0.7500 Depolar (U) -- 0.7500 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.06 -0.27 0.16 -0.07 0.33 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 11 1 0.06 0.29 -0.17 -0.06 -0.27 0.16 -0.07 -0.33 0.18 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.35 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.35 -0.19 40 41 42 A A A Frequencies -- 3383.9027 3396.8661 3403.6905 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5665 12.5504 40.0652 Raman Activ -- 36.0283 91.9703 97.7893 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 0.33 -0.19 0.07 -0.31 0.17 -0.06 0.31 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 11 1 -0.07 -0.33 0.19 -0.07 -0.31 0.17 0.06 0.31 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 13 1 -0.07 -0.32 -0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.16 14 1 0.00 0.03 -0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 15 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 16 1 -0.07 0.32 0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96660 480.14642 758.21224 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.8 (Joules/Mol) 95.30109 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.97 661.00 (Kelvin) 661.64 711.21 1235.27 1245.03 1254.85 1274.91 1411.75 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.96 2018.69 2039.67 2047.85 2277.43 2301.59 2404.79 2427.15 2427.44 2514.01 4750.73 4752.16 4758.27 4760.86 4773.21 4783.45 4862.78 4868.68 4887.33 4897.15 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.560 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257899D-56 -56.588550 -130.299952 Total V=0 0.185161D+14 13.267550 30.549662 Vib (Bot) 0.647591D-69 -69.188699 -159.312868 Vib (Bot) 1 0.130292D+01 0.114917 0.264606 Vib (Bot) 2 0.472513D+00 -0.325586 -0.749690 Vib (Bot) 3 0.452483D+00 -0.344398 -0.793005 Vib (Bot) 4 0.390465D+00 -0.408418 -0.940417 Vib (Bot) 5 0.370406D+00 -0.431322 -0.993155 Vib (Bot) 6 0.369908D+00 -0.431906 -0.994501 Vib (Bot) 7 0.334162D+00 -0.476043 -1.096129 Vib (V=0) 0.464944D+01 0.667400 1.536746 Vib (V=0) 1 0.189556D+01 0.277738 0.639516 Vib (V=0) 2 0.118795D+01 0.074796 0.172225 Vib (V=0) 3 0.117434D+01 0.069796 0.160710 Vib (V=0) 4 0.113440D+01 0.054766 0.126104 Vib (V=0) 5 0.112225D+01 0.050091 0.115340 Vib (V=0) 6 0.112196D+01 0.049977 0.115075 Vib (V=0) 7 0.110139D+01 0.041939 0.096569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052829 -0.000077652 -0.000077432 2 6 0.000006429 0.000055768 0.000109202 3 6 -0.000008189 0.000051461 -0.000000305 4 6 0.000020524 0.000040590 -0.000025428 5 6 0.000121921 0.000012041 0.000008157 6 6 -0.000099258 -0.000060073 -0.000036809 7 1 -0.000034269 0.000005269 0.000042844 8 1 0.000052970 -0.000017797 -0.000021285 9 1 -0.000029107 0.000013275 0.000050523 10 1 0.000008135 -0.000005741 0.000016526 11 1 0.000043003 -0.000023986 -0.000024763 12 1 0.000012484 -0.000007390 0.000012723 13 1 -0.000013164 0.000009686 -0.000036354 14 1 -0.000000393 -0.000005353 0.000002944 15 1 0.000000594 -0.000005720 0.000002080 16 1 -0.000028850 0.000015624 -0.000022622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121921 RMS 0.000041443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094146 RMS 0.000024257 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 --- -0.07806 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10157 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 0.38608 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48482 0.57759 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 -0.55524 0.55503 -0.15005 -0.15005 0.15005 R5 D6 D41 D34 D21 1 0.15005 0.11755 -0.11755 -0.11738 0.11738 Angle between quadratic step and forces= 53.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039279 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R2 4.04380 0.00004 0.00000 0.00018 0.00018 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R5 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61070 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R14 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08821 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A3 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A4 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A5 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A8 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A9 2.05023 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A10 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A11 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A12 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A13 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A14 1.59493 0.00000 0.00000 0.00019 0.00019 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A17 1.59493 0.00000 0.00000 0.00019 0.00019 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A20 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A23 2.05023 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A24 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A27 1.76340 0.00004 0.00000 0.00065 0.00065 1.76406 A28 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A29 2.08821 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D2 -1.63878 0.00001 0.00000 0.00078 0.00078 -1.63801 D3 3.07136 0.00002 0.00000 0.00058 0.00058 3.07194 D4 0.30225 0.00005 0.00000 0.00154 0.00154 0.30379 D5 -0.60095 -0.00001 0.00000 -0.00004 -0.00004 -0.60100 D6 2.91312 0.00002 0.00000 0.00092 0.00092 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D9 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D10 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D11 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 -1.13032 0.00002 0.00000 0.00017 0.00017 -1.13015 D17 -3.07271 0.00003 0.00000 0.00077 0.00077 -3.07194 D18 0.60048 0.00002 0.00000 0.00052 0.00052 0.60100 D19 1.63877 -0.00001 0.00000 -0.00076 -0.00076 1.63801 D20 -0.30362 0.00000 0.00000 -0.00017 -0.00017 -0.30379 D21 -2.91361 -0.00001 0.00000 -0.00042 -0.00042 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09633 0.00001 0.00000 0.00036 0.00036 2.09669 D24 -2.17123 0.00002 0.00000 0.00053 0.00053 -2.17070 D25 2.17123 -0.00002 0.00000 -0.00053 -0.00053 2.17070 D26 -2.01562 -0.00001 0.00000 -0.00018 -0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09633 -0.00001 0.00000 -0.00036 -0.00036 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00018 0.00018 2.01580 D31 1.13032 -0.00002 0.00000 -0.00017 -0.00017 1.13015 D32 -1.63877 0.00001 0.00000 0.00076 0.00076 -1.63801 D33 -0.60048 -0.00002 0.00000 -0.00052 -0.00052 -0.60100 D34 2.91361 0.00001 0.00000 0.00042 0.00042 2.91404 D35 3.07271 -0.00003 0.00000 -0.00076 -0.00076 3.07194 D36 0.30362 0.00000 0.00000 0.00017 0.00017 0.30379 D37 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D38 0.60095 0.00001 0.00000 0.00004 0.00004 0.60100 D39 -3.07136 -0.00002 0.00000 -0.00058 -0.00058 -3.07194 D40 1.63878 -0.00001 0.00000 -0.00078 -0.00078 1.63801 D41 -2.91312 -0.00002 0.00000 -0.00092 -0.00092 -2.91404 D42 -0.30225 -0.00005 0.00000 -0.00154 -0.00154 -0.30379 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-2.618286D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6459 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8606 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0357 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3989 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6693 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4629 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4694 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3839 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6598 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8372 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0934 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3828 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6765 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3839 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3828 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0934 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8372 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6598 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6765 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4694 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4629 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3989 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0357 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6459 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6894 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7633 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8952 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9761 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3176 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4321 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9094 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1401 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3632 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3632 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4967 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1402 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4966 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7627 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0532 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.405 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8945 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.396 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9378 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.111 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4024 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4025 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4866 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1109 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4867 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7627 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8945 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.405 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9378 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0532 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.396 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7633 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.432 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9761 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8952 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9095 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|SHP13|23-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.6403235445,1.467523901,0.2613342873|C,-1.37 95660634,0.3114851501,0.4216404662|C,-0.8444417001,-0.8150988043,1.015 7785586|C,0.7044741905,-1.4014742152,-0.3393650751|C,0.6322748069,-0.4 501399627,-1.3385147057|C,0.9085464052,0.8811662531,-1.0937681042|H,-1 .0667335259,2.3023559955,-0.2626566592|H,-2.2353787705,0.1769327562,-0 .2171851214|H,0.0341872072,-0.6822593277,-2.2028235005|H,1.6674622775, 1.1296487542,-0.3752662687|H,0.7797275168,1.6033392949,-1.8781203204|H ,0.0806284317,1.7303788771,1.0130504876|H,-1.426373072,-1.7162552011,1 .0668731148|H,-0.1357937044,-0.6929821937,1.8138525695|H,1.4506493056, 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 23 08:49:27 2015.