Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4012. 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 01-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo. 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 -3.04399 0.35014 -1.11361 C -1.91192 0.88468 -0.65434 C -0.90898 0.17993 0.21746 C 0.3305 0.22384 -0.70912 C -0.2542 0.9434 -1.89359 C -0.35085 0.44554 -3.12689 H -3.33446 -0.67 -0.86911 H -3.72711 0.90981 -1.74713 H -1.66265 1.91179 -0.92837 H -1.21079 -0.84264 0.47975 H -0.72106 0.70582 1.16482 H 1.16153 0.77251 -0.24252 H 0.71339 -0.77448 -0.95869 H -0.63375 1.94823 -1.69754 H -0.79078 1.01381 -3.94221 H 0.01169 -0.55148 -3.37055 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21001 0.12118 0.74502 C 0.04327 1.55547 1.16648 C 1.02675 2.35767 1.5757 C -0.02309 2.56022 -1.61369 C -0.60295 1.68014 -0.79671 C -0.27317 0.2144 -0.72286 H 1.24484 -0.23513 0.83275 H -0.4125 -0.57179 1.32952 H -0.97328 1.95024 1.11197 H 2.05598 2.01021 1.64497 H 0.8436 3.39008 1.86173 H -0.30104 3.61092 -1.61565 H 0.75158 2.26187 -2.31776 H -1.37437 2.02762 -0.10652 H -1.14638 -0.4302 -0.89996 H 0.49475 -0.09041 -1.44599 Iteration 1 RMS(Cart)= 0.09409856 RMS(Int)= 0.90977602 Iteration 2 RMS(Cart)= 0.05294198 RMS(Int)= 0.90412957 Iteration 3 RMS(Cart)= 0.04844346 RMS(Int)= 0.90233525 Iteration 4 RMS(Cart)= 0.04408223 RMS(Int)= 0.90317380 Iteration 5 RMS(Cart)= 0.03917103 RMS(Int)= 0.90597768 Iteration 6 RMS(Cart)= 0.03515103 RMS(Int)= 0.91014055 Iteration 7 RMS(Cart)= 0.03334067 RMS(Int)= 0.91348009 Iteration 8 RMS(Cart)= 0.01774136 RMS(Int)= 0.91573847 Iteration 9 RMS(Cart)= 0.00219489 RMS(Int)= 0.91663983 Iteration 10 RMS(Cart)= 0.00094077 RMS(Int)= 0.91698653 Iteration 11 RMS(Cart)= 0.00046694 RMS(Int)= 0.91712530 Iteration 12 RMS(Cart)= 0.00026154 RMS(Int)= 0.91718462 Iteration 13 RMS(Cart)= 0.00015774 RMS(Int)= 0.91721210 Iteration 14 RMS(Cart)= 0.00009834 RMS(Int)= 0.91722597 Iteration 15 RMS(Cart)= 0.00006212 RMS(Int)= 0.91723350 Iteration 16 RMS(Cart)= 0.00003943 RMS(Int)= 0.91723784 Iteration 17 RMS(Cart)= 0.00002508 RMS(Int)= 0.91724045 Iteration 18 RMS(Cart)= 0.00001596 RMS(Int)= 0.91724205 Iteration 19 RMS(Cart)= 0.00001016 RMS(Int)= 0.91724305 Iteration 20 RMS(Cart)= 0.00000647 RMS(Int)= 0.91724367 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724407 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724432 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724448 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724459 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724465 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724469 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724472 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724474 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724475 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724475 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724476 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724476 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724476 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724476 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6750 0.1613 0.1551 0.9615 2 6.3567 4.6776 -1.7156 -1.6792 0.9788 3 2.0570 2.0659 0.0089 0.0089 4 2.0538 2.0660 0.0122 0.0122 1.0000 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 2.0749 2.0659 -0.0089 -0.0089 9 2.0782 2.0660 -0.0122 -0.0122 1.0000 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0782 2.0660 -0.0122 -0.0122 1.0000 12 2.0749 2.0659 -0.0089 -0.0089 13 2.5200 2.6750 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0538 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0659 0.0089 0.0089 17 1.0645 1.3996 0.3404 0.3351 0.9843 18 2.1233 2.0949 -0.0751 -0.0285 0.3792 19 2.1270 2.1215 -0.0782 -0.0055 0.0702 20 1.9548 1.8683 0.0080 -0.0865 21 1.7110 1.7312 0.1168 0.0202 0.1730 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 1.9731 2.0677 0.0751 0.0946 1.2597 28 1.9705 2.0940 0.0782 0.1235 1.5789 29 1.9708 2.0451 -0.0080 0.0742 30 1.9447 1.8976 -0.1168 -0.0471 0.4027 31 1.8614 1.8987 0.0857 0.0373 0.4349 32 1.7453 1.4141 -0.3404 -0.3312 0.9731 33 1.9447 1.8976 -0.1168 -0.0471 0.4027 34 1.9708 2.0451 -0.0080 0.0742 35 1.9705 2.0940 0.0782 0.1235 1.5789 36 1.9731 2.0677 0.0751 0.0946 1.2597 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 1.7110 1.7312 0.1168 0.0202 0.1730 43 1.9548 1.8683 0.0080 -0.0865 44 2.1270 2.1215 -0.0782 -0.0055 0.0702 45 2.1233 2.0949 -0.0751 -0.0285 0.3792 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 -1.7206 -1.8933 -0.1745 -0.1727 0.9892 48 1.4070 1.2442 -0.1743 -0.1628 0.9341 49 0.0122 -0.0764 0.0090 -0.0886 50 3.1399 3.0611 -3.1324 -0.0788 0.0252 51 -3.1343 2.7349 2.6398 5.8692 2.2234 52 -0.0066 -0.4108 -0.5016 -0.4042 0.8057 53 0.0000 0.0000 0.0000 0.0000 54 -2.1310 -2.1059 0.0220 0.0251 1.1435 55 2.0078 2.0693 0.0469 0.0615 1.3125 56 -2.0078 -2.0693 -0.0469 -0.0615 1.3125 57 2.1444 2.1079 -0.0249 -0.0364 1.4614 58 0.0000 0.0000 0.0000 0.0000 59 2.1310 2.1059 -0.0220 -0.0251 1.1435 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 -0.0302 -0.1263 0.0090 -0.0961 64 -2.1453 -2.5240 2.6398 -0.3786 -0.1434 65 -1.0583 -1.2371 -0.1743 -0.1787 1.0253 66 3.1249 3.0194 -3.1324 -0.1055 0.0337 67 1.0098 0.6217 -0.5016 -0.3880 0.7736 68 0.0000 0.0000 0.0000 0.0000 69 2.0871 2.0721 0.0220 -0.0150 -0.6829 70 -2.1016 -2.0504 0.0469 0.0512 1.0918 71 2.1016 2.0504 -0.0469 -0.0512 1.0918 72 -2.0945 -2.1607 -0.0249 -0.0662 2.6551 73 0.0000 0.0000 0.0000 0.0000 74 -2.0871 -2.0721 -0.0220 0.0150 -0.6830 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 2.1453 2.5240 -2.6398 0.3786 -0.1434 80 -1.0098 -0.6217 0.5016 0.3880 0.7736 81 0.0302 0.1263 -0.0090 0.0961 82 -3.1249 -3.0194 3.1324 0.1055 0.0337 83 1.7206 1.8933 0.1745 0.1727 0.9892 84 3.1343 -2.7349 -2.6398 -5.8692 2.2234 85 -0.0122 0.0764 -0.0090 0.0886 86 -1.4070 -1.2442 0.1743 0.1628 0.9341 87 0.0066 0.4108 0.5016 0.4042 0.8057 88 -3.1399 -3.0611 3.1324 0.0788 0.0252 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 3.3638 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(1,8) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4367 1.5482 3.3638 estimate D2E/DX2 ! ! R8 R(3,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(4,13) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(6,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1905 60.9929 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0263 121.6586 113.0491 estimate D2E/DX2 ! ! A3 A(2,1,8) 121.5507 121.8654 112.9033 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.0459 112.0029 112.9208 estimate D2E/DX2 ! ! A5 A(6,1,8) 99.1905 98.0326 111.421 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.8552 116.4755 106.6518 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.367 125.2992 125.2992 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.3539 118.9769 115.7195 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.2787 115.7195 118.9769 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0214 100.0 60.9928 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.4717 113.0491 121.6586 estimate D2E/DX2 ! ! A12 A(2,3,11) 119.9784 112.9033 121.8654 estimate D2E/DX2 ! ! A13 A(4,3,10) 117.1744 112.9207 112.003 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.7249 111.421 98.0325 estimate D2E/DX2 ! ! A15 A(10,3,11) 108.7878 106.6518 116.4755 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0214 100.0 60.9929 estimate D2E/DX2 ! ! A17 A(3,4,12) 108.7249 111.421 98.0326 estimate D2E/DX2 ! ! A18 A(3,4,13) 117.1744 112.9208 112.003 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.9783 112.9033 121.8654 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.4717 113.0491 121.6586 estimate D2E/DX2 ! ! A21 A(12,4,13) 108.7878 106.6518 116.4755 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.367 125.2992 125.2992 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.2787 115.7196 118.9769 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.3539 118.9769 115.7195 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1904 60.9928 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 99.1904 98.0324 111.421 estimate D2E/DX2 ! ! A27 A(1,6,16) 107.0459 112.0031 112.9207 estimate D2E/DX2 ! ! A28 A(5,6,15) 121.5508 121.8654 112.9033 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.0263 121.6586 113.0491 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.8552 116.4755 106.6518 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -108.4784 -98.5858 -118.5863 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 71.286 80.616 60.6385 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -4.3752 0.7018 1.7318 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 175.3892 179.9036 -179.0434 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 156.7007 -179.5803 122.9185 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -23.5349 -0.3785 -57.8567 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -120.6604 -122.0989 -119.5828 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 118.5642 115.0385 120.411 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.5642 -115.0386 -120.4109 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 120.7754 122.8625 120.0063 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0 -0.0001 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 120.6604 122.0988 119.5829 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0 -0.0001 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -120.7755 -122.8627 -120.0062 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 108.8849 118.586 98.5859 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -7.2378 -1.732 -0.7018 estimate D2E/DX2 ! ! D18 D(1,2,3,11) -144.6124 -122.9187 179.5801 estimate D2E/DX2 ! ! D19 D(9,2,3,4) -70.8796 -60.6389 -80.6157 estimate D2E/DX2 ! ! D20 D(9,2,3,10) 172.9977 179.0431 -179.9034 estimate D2E/DX2 ! ! D21 D(9,2,3,11) 35.6231 57.8563 0.3785 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 118.7237 119.5828 122.0988 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -117.4781 -120.4109 -115.0386 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 117.4781 120.4109 115.0386 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -123.7982 -120.0063 -122.8626 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -118.7237 -119.5829 -122.0988 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 -0.0001 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 123.7982 120.0062 122.8626 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -108.885 -118.5863 -98.5859 estimate D2E/DX2 ! ! D32 D(3,4,5,14) 70.8795 60.6385 80.6159 estimate D2E/DX2 ! ! D33 D(12,4,5,6) 144.6122 122.9185 -179.5803 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -35.6233 -57.8567 -0.3785 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 7.2377 1.7318 0.7018 estimate D2E/DX2 ! ! D36 D(13,4,5,14) -172.9978 -179.0434 179.9036 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 108.4784 98.586 118.586 estimate D2E/DX2 ! ! D38 D(4,5,6,15) -156.7009 179.5801 -122.9187 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 4.3752 -0.7018 -1.732 estimate D2E/DX2 ! ! D40 D(14,5,6,1) -71.286 -80.6157 -60.6389 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 23.5347 0.3785 57.8563 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -175.3892 -179.9034 179.0431 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759703 0.295903 -1.478207 2 6 0 -1.816002 0.868029 -0.591680 3 6 0 -1.233795 0.210902 0.526757 4 6 0 0.717088 0.280004 -0.931644 5 6 0 -0.220436 0.924545 -1.784460 6 6 0 -0.777961 0.366100 -2.959676 7 1 0 -3.043310 -0.754544 -1.371909 8 1 0 -3.440299 0.916222 -2.067485 9 1 0 -1.506636 1.897310 -0.784163 10 1 0 -1.612877 -0.775430 0.807143 11 1 0 -1.011790 0.774559 1.436844 12 1 0 1.501075 0.863567 -0.441672 13 1 0 1.137473 -0.678011 -1.248905 14 1 0 -0.538873 1.931589 -1.507623 15 1 0 -1.178958 0.996322 -3.757972 16 1 0 -0.548422 -0.666171 -3.236985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415567 0.000000 3 C 2.521011 1.421858 0.000000 4 C 3.519526 2.622574 2.436730 0.000000 5 C 2.633792 1.992925 2.622576 1.421858 0.000000 6 C 2.475274 2.633793 3.519529 2.521012 1.415567 7 H 1.093239 2.178941 2.794881 3.924884 3.310310 8 H 1.093277 2.195145 3.477962 4.356463 3.232288 9 H 2.148576 1.091868 2.153351 2.753611 1.897676 10 H 2.772326 2.167700 1.093239 3.092904 3.397824 11 H 3.432468 2.184125 1.093277 2.973775 3.320472 12 H 4.421638 3.320471 2.973776 1.093277 2.184124 13 H 4.023565 3.397823 3.092904 1.093239 2.167700 14 H 2.758336 1.897675 2.753612 2.153351 1.091868 15 H 2.861236 3.232289 4.356465 3.477963 2.195146 16 H 2.984737 3.310312 3.924888 2.794881 2.178941 6 7 8 9 10 6 C 0.000000 7 H 2.984736 0.000000 8 H 2.861237 1.852805 0.000000 9 H 2.758338 3.120760 2.519623 0.000000 10 H 4.023568 2.606692 3.803241 3.112407 0.000000 11 H 4.421640 3.788710 4.265916 2.537383 1.777722 12 H 3.432466 4.912745 5.202232 3.198789 3.733972 13 H 2.772326 4.183292 4.916060 3.720157 3.435295 14 H 2.148576 3.675041 3.124529 1.208773 3.720158 15 H 1.093277 3.497804 2.824504 3.124531 4.916062 16 H 1.093239 3.116213 3.497806 3.675043 4.183297 11 12 13 14 15 11 H 0.000000 12 H 3.138668 0.000000 13 H 3.733971 1.777722 0.000000 14 H 3.198789 2.537383 3.112408 0.000000 15 H 5.202233 4.265917 3.803243 2.519623 0.000000 16 H 4.912748 3.788708 2.606692 3.120760 1.852805 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 1.237626 1.256000 0.189752 2 6 0 0.996462 -0.001177 -0.414547 3 6 0 1.218376 -1.264924 0.198132 4 6 0 -1.218354 -1.264943 0.198133 5 6 0 -0.996462 -0.001192 -0.414547 6 6 0 -1.237648 1.255981 0.189751 7 1 0 1.558094 1.308728 1.233634 8 1 0 1.412236 2.154225 -0.408543 9 1 0 0.604387 -0.001037 -1.433593 10 1 0 1.717658 -1.292305 1.170314 11 1 0 1.569350 -2.108792 -0.401834 12 1 0 -1.569318 -2.108815 -0.401833 13 1 0 -1.717636 -1.292332 1.170315 14 1 0 -0.604386 -0.001046 -1.433592 15 1 0 -1.412269 2.154204 -0.408543 16 1 0 -1.558118 1.308704 1.233633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2843320 3.7901271 2.3163718 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 226.5261571123 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) = -231.411467852 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 5.271482 0.495545 -0.070656 -0.003617 -0.056320 -0.005853 2 C 0.495545 5.861411 0.432491 -0.054440 -0.506502 -0.056320 3 C -0.070656 0.432491 5.249185 0.074918 -0.054439 -0.003617 4 C -0.003617 -0.054440 0.074918 5.249186 0.432491 -0.070656 5 C -0.056320 -0.506502 -0.054439 0.432491 5.861410 0.495545 6 C -0.005853 -0.056320 -0.003617 -0.070656 0.495545 5.271481 7 H 0.393133 -0.051629 0.000592 0.000133 0.000987 -0.000914 8 H 0.389423 -0.047073 0.001756 -0.000027 0.000844 -0.000664 9 H -0.045471 0.423680 -0.045108 0.002997 -0.054264 0.001731 10 H -0.000226 -0.052823 0.391245 -0.000161 0.001133 0.000104 11 H 0.002010 -0.047782 0.387873 -0.001746 0.000581 -0.000011 12 H -0.000011 0.000581 -0.001746 0.387873 -0.047782 0.002010 13 H 0.000104 0.001133 -0.000161 0.391245 -0.052823 -0.000226 14 H 0.001730 -0.054264 0.002997 -0.045108 0.423680 -0.045471 15 H -0.000664 0.000844 -0.000027 0.001756 -0.047073 0.389423 16 H -0.000914 0.000987 0.000133 0.000592 -0.051629 0.393133 7 8 9 10 11 12 1 C 0.393133 0.389423 -0.045471 -0.000226 0.002010 -0.000011 2 C -0.051629 -0.047073 0.423680 -0.052823 -0.047782 0.000581 3 C 0.000592 0.001756 -0.045108 0.391245 0.387873 -0.001746 4 C 0.000133 -0.000027 0.002997 -0.000161 -0.001746 0.387873 5 C 0.000987 0.000844 -0.054264 0.001133 0.000581 -0.047782 6 C -0.000914 -0.000664 0.001731 0.000104 -0.000011 0.002010 7 H 0.466332 -0.022384 0.001979 0.001587 -0.000010 0.000001 8 H -0.022384 0.463185 -0.000759 0.000027 -0.000049 0.000000 9 H 0.001979 -0.000759 0.505240 0.002255 -0.002142 0.000156 10 H 0.001587 0.000027 0.002255 0.486127 -0.032474 0.000011 11 H -0.000010 -0.000049 -0.002142 -0.032474 0.482624 -0.000108 12 H 0.000001 0.000000 0.000156 0.000011 -0.000108 0.482625 13 H -0.000015 0.000001 -0.000116 -0.000137 0.000011 -0.032474 14 H -0.000097 0.000117 -0.030506 -0.000116 0.000156 -0.002142 15 H 0.000005 -0.000069 0.000117 0.000001 0.000000 -0.000049 16 H -0.000165 0.000005 -0.000097 -0.000015 0.000001 -0.000010 13 14 15 16 1 C 0.000104 0.001730 -0.000664 -0.000914 2 C 0.001133 -0.054264 0.000844 0.000987 3 C -0.000161 0.002997 -0.000027 0.000133 4 C 0.391245 -0.045108 0.001756 0.000592 5 C -0.052823 0.423680 -0.047073 -0.051629 6 C -0.000226 -0.045471 0.389423 0.393133 7 H -0.000015 -0.000097 0.000005 -0.000165 8 H 0.000001 0.000117 -0.000069 0.000005 9 H -0.000116 -0.030506 0.000117 -0.000097 10 H -0.000137 -0.000116 0.000001 -0.000015 11 H 0.000011 0.000156 0.000000 0.000001 12 H -0.032474 -0.002142 -0.000049 -0.000010 13 H 0.486128 0.002255 0.000027 0.001587 14 H 0.002255 0.505240 -0.000759 0.001979 15 H 0.000027 -0.000759 0.463185 -0.022384 16 H 0.001587 0.001979 -0.022384 0.466332 Mulliken charges: 1 1 C -0.369693 2 C -0.345839 3 C -0.365437 4 C -0.365438 5 C -0.345838 6 C -0.369692 7 H 0.210464 8 H 0.215667 9 H 0.240309 10 H 0.203462 11 H 0.211067 12 H 0.211067 13 H 0.203462 14 H 0.240309 15 H 0.215667 16 H 0.210464 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 0.049091 5 C -0.105529 6 C 0.056438 Electronic spatial extent (au): = 605.0995 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= -37.1212 ZZ= -37.0611 XY= 0.0000 XZ= 0.0000 YZ= 0.3762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7817 YY= 1.8608 ZZ= 1.9209 XY= 0.0000 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= -426.9739 YYYY= -336.5463 ZZZZ= -91.4392 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= 2.265261571123D+02 E-N=-9.906973686164D+02 KE= 2.308282618353D+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 0.020074895 0.015389873 0.048791621 2 6 -0.147022675 -0.022946735 0.076258481 3 6 -0.022111442 0.006579811 -0.014925624 4 6 -0.008367744 0.007066639 -0.025199791 5 6 0.115579992 -0.013644983 -0.120052709 6 6 0.040399792 0.016109685 0.033597618 7 1 0.006263448 0.013130419 -0.000736783 8 1 0.019264486 -0.005873318 0.000240718 9 1 -0.061066821 -0.018727209 0.044791420 10 1 0.010005710 0.004815965 -0.014333214 11 1 0.013800451 0.001935772 -0.019885203 12 1 -0.023036151 0.000630975 0.007652475 13 1 -0.016776182 0.003867353 0.005687775 14 1 0.060995182 -0.014403637 -0.046457100 15 1 -0.004934425 -0.006730452 0.018330967 16 1 -0.003068515 0.012799843 0.006239349 ------------------------------------------------------------------- Cartesian Forces: Max 0.147022675 RMS 0.040494542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112804385 RMS 0.036717202 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: D27 D12 D26 D30 D11 1 0.23034 0.22308 0.22215 0.22215 0.22134 D15 D14 D29 D25 D24 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 0.00304 -0.00304 0.03441 0.01841 4 R4 0.00413 -0.00413 -0.00250 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 -0.00304 0.00304 0.07074 0.03857 9 R9 -0.00413 0.00413 -0.00212 0.04861 10 R10 -0.05477 0.05477 0.00000 0.04876 11 R11 -0.00413 0.00413 0.00000 0.05070 12 R12 -0.00304 0.00304 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 0.00413 -0.00413 0.00000 0.07411 16 R16 0.00304 -0.00304 0.01037 0.07466 17 A1 0.11365 -0.11365 0.01310 0.07727 18 A2 -0.01326 0.01326 0.00000 0.08234 19 A3 -0.01402 0.01402 0.00080 0.08391 20 A4 -0.00569 0.00569 0.00000 0.08835 21 A5 0.03511 -0.03511 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 0.03440 -0.03440 0.00000 0.17477 28 A12 0.03652 -0.03652 0.06561 0.21943 29 A13 0.00304 -0.00304 -0.00165 0.34434 30 A14 -0.03828 0.03828 -0.00994 0.34437 31 A15 0.03173 -0.03173 -0.00190 0.34437 32 A16 -0.11334 0.11334 -0.00983 0.34437 33 A17 -0.03828 0.03828 0.00099 0.34440 34 A18 0.00304 -0.00304 -0.00817 0.34441 35 A19 0.03652 -0.03652 -0.00256 0.34441 36 A20 0.03440 -0.03440 -0.00966 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 0.03511 -0.03511 -0.07241 0.42885 43 A27 -0.00569 0.00569 0.000001000.00000 44 A28 -0.01402 0.01402 0.000001000.00000 45 A29 -0.01326 0.01326 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 0.00121 -0.00121 0.000001000.00000 50 D4 0.00152 -0.00152 0.000001000.00000 51 D5 -0.16694 0.16694 0.000001000.00000 52 D6 -0.16663 0.16663 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00824 -0.00824 0.000001000.00000 55 D9 0.01527 -0.01527 0.000001000.00000 56 D10 -0.01527 0.01527 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00824 0.00824 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 -0.05563 0.05563 0.000001000.00000 63 D17 -0.00252 0.00252 0.000001000.00000 64 D18 -0.16248 0.16248 0.000001000.00000 65 D19 -0.05591 0.05591 0.000001000.00000 66 D20 -0.00279 0.00279 0.000001000.00000 67 D21 -0.16276 0.16276 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00435 -0.00435 0.000001000.00000 70 D24 0.01721 -0.01721 0.000001000.00000 71 D25 -0.01721 0.01721 0.000001000.00000 72 D26 -0.01286 0.01286 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00435 0.00435 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 0.16248 -0.16248 0.000001000.00000 80 D34 0.16276 -0.16276 0.000001000.00000 81 D35 0.00252 -0.00252 0.000001000.00000 82 D36 0.00279 -0.00279 0.000001000.00000 83 D37 0.05544 -0.05544 0.000001000.00000 84 D38 0.16694 -0.16694 0.000001000.00000 85 D39 -0.00121 0.00121 0.000001000.00000 86 D40 0.05512 -0.05512 0.000001000.00000 87 D41 0.16662 -0.16662 0.000001000.00000 88 D42 -0.00152 0.00152 0.000001000.00000 RFO step: Lambda0=5.732067612D-02 Lambda=-1.26629970D-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)= 0.03523618 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 4.67759 0.11280 0.00000 -0.16181 -0.16188 4.51571 R3 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R4 2.06599 -0.01545 0.00000 -0.00044 -0.00044 2.06555 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 4.60475 0.08803 0.00000 0.23023 0.23030 4.83505 R8 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06352 R9 2.06599 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R10 2.68692 -0.05786 0.00000 -0.02456 -0.02457 2.66235 R11 2.06599 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R12 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06352 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 2.06599 -0.01545 0.00000 -0.00044 -0.00044 2.06555 R16 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 A1 1.39959 0.04227 0.00000 0.04987 0.04976 1.44935 A2 2.09485 -0.00629 0.00000 -0.00563 -0.00583 2.08902 A3 2.12146 -0.00341 0.00000 -0.00581 -0.00695 2.11451 A4 1.86830 -0.05298 0.00000 -0.01400 -0.01401 1.85429 A5 1.73120 0.01526 0.00000 0.01577 0.01611 1.74731 A6 2.02205 0.00757 0.00000 -0.00531 -0.00557 2.01649 A7 2.18807 0.06033 0.00000 0.00842 0.00843 2.19650 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 2.06772 -0.01340 0.00000 0.00889 0.00841 2.07614 A12 2.09402 -0.00989 0.00000 0.01055 0.01009 2.10411 A13 2.04508 -0.05665 0.00000 -0.01216 -0.01201 2.03307 A14 1.89761 0.01091 0.00000 -0.01072 -0.01061 1.88700 A15 1.89871 0.01841 0.00000 0.01419 0.01384 1.91255 A16 1.41409 0.04896 0.00000 -0.02639 -0.02646 1.38763 A17 1.89761 0.01091 0.00000 -0.01072 -0.01061 1.88700 A18 2.04508 -0.05665 0.00000 -0.01216 -0.01201 2.03307 A19 2.09402 -0.00989 0.00000 0.01055 0.01009 2.10411 A20 2.06772 -0.01340 0.00000 0.00889 0.00841 2.07614 A21 1.89870 0.01841 0.00000 0.01419 0.01384 1.91255 A22 2.18807 0.06033 0.00000 0.00842 0.00843 2.19650 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 1.73120 0.01526 0.00000 0.01577 0.01611 1.74731 A27 1.86830 -0.05298 0.00000 -0.01400 -0.01401 1.85429 A28 2.12146 -0.00341 0.00000 -0.00581 -0.00695 2.11451 A29 2.09485 -0.00629 0.00000 -0.00563 -0.00583 2.08902 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 1.24418 0.04826 0.00000 -0.00457 -0.00452 1.23965 D3 -0.07636 0.03457 0.00000 0.01402 0.01399 -0.06237 D4 3.06112 0.01061 0.00000 0.00700 0.00696 3.06808 D5 2.73494 0.02838 0.00000 -0.04685 -0.04668 2.68826 D6 -0.41076 0.00442 0.00000 -0.05388 -0.05371 -0.46447 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10592 0.00146 0.00000 0.00331 0.00271 -2.10321 D9 2.06934 0.00579 0.00000 0.00724 0.00692 2.07625 D10 -2.06934 -0.00579 0.00000 -0.00724 -0.00692 -2.07625 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 2.10592 -0.00146 0.00000 -0.00331 -0.00271 2.10321 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 1.90040 -0.06931 0.00000 -0.03980 -0.03971 1.86069 D17 -0.12632 -0.02924 0.00000 -0.01283 -0.01268 -0.13901 D18 -2.52396 -0.02961 0.00000 -0.06675 -0.06690 -2.59086 D19 -1.23708 -0.04536 0.00000 -0.03276 -0.03264 -1.26972 D20 3.01938 -0.00529 0.00000 -0.00579 -0.00562 3.01376 D21 0.62174 -0.00566 0.00000 -0.05971 -0.05983 0.56191 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07212 0.00431 0.00000 0.00316 0.00322 2.07533 D24 -2.05038 -0.00416 0.00000 0.00416 0.00409 -2.04629 D25 2.05038 0.00416 0.00000 -0.00416 -0.00409 2.04629 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 -2.07212 -0.00431 0.00000 -0.00316 -0.00322 -2.07533 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16069 -0.00847 0.00000 0.00100 0.00088 2.16156 D31 -1.90040 0.06931 0.00000 0.03980 0.03971 -1.86069 D32 1.23708 0.04536 0.00000 0.03276 0.03264 1.26972 D33 2.52396 0.02961 0.00000 0.06675 0.06690 2.59086 D34 -0.62174 0.00566 0.00000 0.05971 0.05983 -0.56191 D35 0.12632 0.02924 0.00000 0.01283 0.01269 0.13901 D36 -3.01938 0.00529 0.00000 0.00579 0.00562 -3.01376 D37 1.89330 -0.07223 0.00000 -0.00246 -0.00251 1.89079 D38 -2.73495 -0.02838 0.00000 0.04685 0.04668 -2.68827 D39 0.07636 -0.03457 0.00000 -0.01402 -0.01399 0.06237 D40 -1.24418 -0.04826 0.00000 0.00457 0.00452 -1.23965 D41 0.41076 -0.00442 0.00000 0.05388 0.05371 0.46447 D42 -3.06112 -0.01061 0.00000 -0.00700 -0.00696 -3.06808 Item Value Threshold Converged? Maximum Force 0.112804 0.000450 NO RMS Force 0.036717 0.000300 NO Maximum Displacement 0.099904 0.001800 NO RMS Displacement 0.038410 0.001200 NO Predicted change in Energy=-1.888248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727309 0.290896 -1.506676 2 6 0 -1.830407 0.866463 -0.567202 3 6 0 -1.286278 0.217467 0.558674 4 6 0 0.762177 0.290025 -0.972667 5 6 0 -0.192845 0.924467 -1.791376 6 6 0 -0.814152 0.358663 -2.936874 7 1 0 -3.003932 -0.762489 -1.415864 8 1 0 -3.418991 0.911808 -2.081815 9 1 0 -1.530500 1.899073 -0.740581 10 1 0 -1.657704 -0.773286 0.828566 11 1 0 -1.052916 0.780055 1.464713 12 1 0 1.539131 0.871868 -0.472996 13 1 0 1.170547 -0.673107 -1.285718 14 1 0 -0.490457 1.935913 -1.518075 15 1 0 -1.198499 0.990462 -3.741765 16 1 0 -0.601289 -0.677383 -3.211982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420677 0.000000 3 C 2.519451 1.408854 0.000000 4 C 3.530110 2.686666 2.558600 0.000000 5 C 2.627922 2.045379 2.686667 1.408854 0.000000 6 C 2.389608 2.627923 3.530112 2.519451 1.420676 7 H 1.092880 2.179650 2.794539 3.935452 3.299854 8 H 1.093043 2.195384 3.464500 4.370239 3.239218 9 H 2.146039 1.089169 2.139044 2.810563 1.960446 10 H 2.780268 2.160271 1.091966 3.198576 3.448518 11 H 3.445579 2.177300 1.091728 3.078232 3.370859 12 H 4.428152 3.370858 3.078233 1.091728 2.177299 13 H 4.021368 3.448516 3.198576 1.091966 2.160271 14 H 2.776637 1.960446 2.810564 2.139044 1.089169 15 H 2.796833 3.239219 4.370241 3.464501 2.195385 16 H 2.892334 3.299857 3.935456 2.794539 2.179650 6 7 8 9 10 6 C 0.000000 7 H 2.892333 0.000000 8 H 2.796834 1.849064 0.000000 9 H 2.776638 3.116235 2.517936 0.000000 10 H 4.021371 2.617234 3.796314 3.101597 0.000000 11 H 4.428154 3.805736 4.265388 2.518652 1.784185 12 H 3.445578 4.919303 5.212760 3.247982 3.823656 13 H 2.780269 4.177463 4.920324 3.769474 3.532596 14 H 2.146039 3.689088 3.153237 1.299055 3.769475 15 H 1.093043 3.426695 2.773483 3.153238 4.920326 16 H 1.092880 3.000995 3.426697 3.689090 4.177468 11 12 13 14 15 11 H 0.000000 12 H 3.237569 0.000000 13 H 3.823654 1.784185 0.000000 14 H 3.247982 2.518652 3.101598 0.000000 15 H 5.212761 4.265388 3.796315 2.517936 0.000000 16 H 4.919305 3.805735 2.617234 3.116235 1.849064 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 1.194796 1.261456 0.183889 2 6 0 1.022690 -0.015908 -0.413642 3 6 0 1.279308 -1.256506 0.202744 4 6 0 -1.279292 -1.256521 0.202744 5 6 0 -1.022689 -0.015920 -0.413642 6 6 0 -1.194812 1.261442 0.183888 7 1 0 1.500488 1.332659 1.230727 8 1 0 1.386729 2.149056 -0.424444 9 1 0 0.649528 -0.035403 -1.436705 10 1 0 1.766307 -1.270547 1.179998 11 1 0 1.618797 -2.109854 -0.387523 12 1 0 -1.618772 -2.109872 -0.387523 13 1 0 -1.766289 -1.270567 1.179999 14 1 0 -0.649527 -0.035411 -1.436705 15 1 0 -1.386754 2.149041 -0.424445 16 1 0 -1.500507 1.332642 1.230726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2903270 3.7142360 2.2900699 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 225.7686396370 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.438254414 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 0.027889630 0.002817919 0.010512144 2 6 -0.105305585 -0.021913369 0.098627949 3 6 -0.053854171 0.017070758 -0.017552020 4 6 -0.002410652 0.018892964 -0.056009051 5 6 0.125207892 -0.013748243 -0.073694656 6 6 0.002082121 0.001903670 0.029804841 7 1 0.005211578 0.013396216 0.000362388 8 1 0.016643922 -0.005009355 0.003782469 9 1 -0.048931938 -0.016252836 0.034900782 10 1 0.010066780 0.004120737 -0.013186731 11 1 0.017444589 0.001135586 -0.019640013 12 1 -0.023792384 -0.000325069 0.011187198 13 1 -0.015663113 0.003209385 0.006047826 14 1 0.047982462 -0.012820004 -0.037548408 15 1 -0.000840519 -0.005628648 0.016853252 16 1 -0.001730613 0.013150291 0.005552029 ------------------------------------------------------------------- Cartesian Forces: Max 0.125207892 RMS 0.035983936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091534305 RMS 0.030690032 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 D6 D41 D5 1 0.57710 -0.57519 0.17154 -0.17154 0.17137 D38 D33 D18 D34 D21 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 0.00303 -0.00303 0.00000 0.01776 4 R4 0.00411 -0.00411 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 -0.00295 0.00295 0.00000 0.03797 9 R9 -0.00402 0.00402 0.00998 0.04752 10 R10 -0.05423 0.05423 0.00000 0.04766 11 R11 -0.00402 0.00402 0.03735 0.05226 12 R12 -0.00295 0.00295 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 0.00411 -0.00411 -0.00248 0.07436 16 R16 0.00303 -0.00303 0.00000 0.07456 17 A1 0.11181 -0.11181 0.00425 0.07822 18 A2 -0.01580 0.01580 0.00000 0.08112 19 A3 -0.02002 0.02002 -0.00341 0.08258 20 A4 0.00149 -0.00149 0.00222 0.08665 21 A5 0.04191 -0.04191 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 0.03244 -0.03244 0.00000 0.17540 28 A12 0.03385 -0.03385 0.05667 0.21958 29 A13 -0.00247 0.00247 -0.00980 0.34402 30 A14 -0.04303 0.04303 0.00017 0.34434 31 A15 0.03512 -0.03512 0.00000 0.34437 32 A16 -0.11256 0.11256 0.00000 0.34437 33 A17 -0.04303 0.04303 -0.00064 0.34439 34 A18 -0.00247 0.00247 -0.00255 0.34441 35 A19 0.03385 -0.03385 0.00000 0.34441 36 A20 0.03244 -0.03244 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 0.04191 -0.04191 -0.06706 0.42817 43 A27 0.00149 -0.00149 0.000001000.00000 44 A28 -0.02002 0.02002 0.000001000.00000 45 A29 -0.01580 0.01580 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 0.00852 -0.00852 0.000001000.00000 50 D4 0.00835 -0.00835 0.000001000.00000 51 D5 -0.17137 0.17137 0.000001000.00000 52 D6 -0.17154 0.17154 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00677 -0.00677 0.000001000.00000 55 D9 0.01326 -0.01326 0.000001000.00000 56 D10 -0.01326 0.01326 0.000001000.00000 57 D11 -0.00649 0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00677 0.00677 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 0.00580 -0.00580 0.000001000.00000 64 D18 -0.16873 0.16873 0.000001000.00000 65 D19 -0.05409 0.05409 0.000001000.00000 66 D20 0.00607 -0.00607 0.000001000.00000 67 D21 -0.16846 0.16846 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00640 -0.00640 0.000001000.00000 70 D24 0.01618 -0.01618 0.000001000.00000 71 D25 -0.01618 0.01618 0.000001000.00000 72 D26 -0.00978 0.00978 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00640 0.00640 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 0.16873 -0.16873 0.000001000.00000 80 D34 0.16846 -0.16846 0.000001000.00000 81 D35 -0.00579 0.00579 0.000001000.00000 82 D36 -0.00607 0.00607 0.000001000.00000 83 D37 0.05516 -0.05516 0.000001000.00000 84 D38 0.17137 -0.17137 0.000001000.00000 85 D39 -0.00852 0.00852 0.000001000.00000 86 D40 0.05532 -0.05532 0.000001000.00000 87 D41 0.17154 -0.17154 0.000001000.00000 88 D42 -0.00835 0.00835 0.000001000.00000 RFO step: Lambda0=2.983108904D-03 Lambda=-8.82524301D-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)= 0.07125655 RMS(Int)= 0.00248281 Iteration 2 RMS(Cart)= 0.00323801 RMS(Int)= 0.00048757 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00048752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048752 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 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05544 R4 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 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 4.83505 0.09153 0.00000 0.09989 0.09988 4.93494 R8 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R9 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R10 2.66235 -0.07739 0.00000 -0.04138 -0.04138 2.62097 R11 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R12 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 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 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R16 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05544 A1 1.44935 0.03982 0.00000 0.04332 0.04240 1.49175 A2 2.08902 -0.00597 0.00000 -0.00605 -0.00527 2.08376 A3 2.11451 -0.00474 0.00000 -0.00397 -0.00441 2.11010 A4 1.85429 -0.04365 0.00000 -0.05115 -0.05099 1.80331 A5 1.74731 0.01123 0.00000 0.00955 0.01006 1.75737 A6 2.01649 0.00723 0.00000 0.00865 0.00844 2.02492 A7 2.19650 0.04568 0.00000 0.03237 0.03242 2.22891 A8 2.04055 -0.02185 0.00000 -0.01362 -0.01394 2.02662 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 2.07614 -0.00887 0.00000 -0.01292 -0.01142 2.06471 A12 2.10411 -0.00571 0.00000 -0.00961 -0.01056 2.09355 A13 2.03307 -0.04733 0.00000 -0.06389 -0.06391 1.96916 A14 1.88700 0.00875 0.00000 0.01284 0.01331 1.90031 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 1.88700 0.00875 0.00000 0.01284 0.01331 1.90031 A18 2.03307 -0.04733 0.00000 -0.06389 -0.06391 1.96915 A19 2.10411 -0.00571 0.00000 -0.00961 -0.01056 2.09355 A20 2.07614 -0.00887 0.00000 -0.01292 -0.01142 2.06471 A21 1.91255 0.01559 0.00000 0.01331 0.01287 1.92542 A22 2.19650 0.04568 0.00000 0.03237 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 1.74731 0.01123 0.00000 0.00955 0.01006 1.75737 A27 1.85429 -0.04365 0.00000 -0.05115 -0.05099 1.80331 A28 2.11451 -0.00474 0.00000 -0.00397 -0.00441 2.11010 A29 2.08902 -0.00597 0.00000 -0.00605 -0.00527 2.08376 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 -0.06237 0.03057 0.00000 0.06885 0.06889 0.00652 D4 3.06808 0.00872 0.00000 0.03060 0.03037 3.09845 D5 2.68826 0.02180 0.00000 0.06669 0.06708 2.75535 D6 -0.46447 -0.00004 0.00000 0.02844 0.02856 -0.43591 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10321 -0.00015 0.00000 -0.00147 -0.00195 -2.10516 D9 2.07625 0.00340 0.00000 0.00409 0.00337 2.07962 D10 -2.07625 -0.00340 0.00000 -0.00409 -0.00337 -2.07962 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 2.10321 0.00015 0.00000 0.00147 0.00195 2.10516 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 1.86069 -0.06052 0.00000 -0.09394 -0.09409 1.76661 D17 -0.13901 -0.02370 0.00000 -0.05313 -0.05317 -0.19218 D18 -2.59086 -0.03111 0.00000 -0.04339 -0.04380 -2.63466 D19 -1.26972 -0.03862 0.00000 -0.05561 -0.05560 -1.32532 D20 3.01376 -0.00181 0.00000 -0.01481 -0.01468 2.99908 D21 0.56191 -0.00922 0.00000 -0.00506 -0.00531 0.55660 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07533 0.00292 0.00000 0.00654 0.00750 2.08284 D24 -2.04629 -0.00358 0.00000 -0.01170 -0.01036 -2.05664 D25 2.04629 0.00358 0.00000 0.01170 0.01036 2.05664 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 -2.07533 -0.00292 0.00000 -0.00654 -0.00750 -2.08284 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16156 -0.00650 0.00000 -0.01824 -0.01786 2.14370 D31 -1.86069 0.06052 0.00000 0.09394 0.09409 -1.76661 D32 1.26972 0.03862 0.00000 0.05561 0.05560 1.32532 D33 2.59086 0.03111 0.00000 0.04339 0.04380 2.63465 D34 -0.56191 0.00922 0.00000 0.00506 0.00531 -0.55660 D35 0.13901 0.02370 0.00000 0.05313 0.05317 0.19218 D36 -3.01376 0.00181 0.00000 0.01481 0.01468 -2.99908 D37 1.89079 -0.05876 0.00000 -0.10373 -0.10402 1.78678 D38 -2.68827 -0.02180 0.00000 -0.06669 -0.06708 -2.75535 D39 0.06237 -0.03057 0.00000 -0.06885 -0.06889 -0.00652 D40 -1.23965 -0.03692 0.00000 -0.06549 -0.06550 -1.30515 D41 0.46447 0.00004 0.00000 -0.02844 -0.02856 0.43591 D42 -3.06808 -0.00872 0.00000 -0.03060 -0.03037 -3.09845 Item Value Threshold Converged? Maximum Force 0.091534 0.000450 NO RMS Force 0.030690 0.000300 NO Maximum Displacement 0.305969 0.001800 NO RMS Displacement 0.072320 0.001200 NO Predicted change in Energy=-1.020833D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766969 0.294170 -1.468824 2 6 0 -1.924382 0.860989 -0.500018 3 6 0 -1.311860 0.223927 0.568916 4 6 0 0.778912 0.297984 -0.994060 5 6 0 -0.101713 0.925550 -1.862571 6 6 0 -0.766842 0.365018 -2.964037 7 1 0 -3.003168 -0.766267 -1.416276 8 1 0 -3.462688 0.910434 -2.033272 9 1 0 -1.692412 1.905657 -0.625845 10 1 0 -1.622023 -0.790859 0.811402 11 1 0 -1.091497 0.778939 1.478060 12 1 0 1.562851 0.872959 -0.506223 13 1 0 1.144834 -0.692854 -1.256987 14 1 0 -0.335145 1.953733 -1.640482 15 1 0 -1.139595 0.992721 -3.769923 16 1 0 -0.601728 -0.681204 -3.211494 --------------------------------------------------------------------- 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 3.577526 2.805147 2.611457 0.000000 5 C 2.767176 2.276585 2.805148 1.386958 0.000000 6 C 2.498238 2.767178 3.577528 2.504927 1.403503 7 H 1.087694 2.156680 2.789622 3.951585 3.388194 8 H 1.087385 2.172487 3.445103 4.409788 3.365340 9 H 2.112386 1.077485 2.097734 2.971134 2.240630 10 H 2.772656 2.130691 1.088481 3.195271 3.522432 11 H 3.424373 2.147841 1.087723 3.137057 3.487259 12 H 4.473135 3.487259 3.137058 1.087723 2.147840 13 H 4.039963 3.522431 3.195271 1.088481 2.130691 14 H 2.949133 2.240630 2.971135 2.097735 1.077485 15 H 2.903683 3.365341 4.409789 3.445104 2.172487 16 H 2.945594 3.388196 3.951588 2.789622 2.156679 6 7 8 9 10 6 C 0.000000 7 H 2.945594 0.000000 8 H 2.903685 1.844768 0.000000 9 H 2.949134 3.079292 2.470870 0.000000 10 H 4.039966 2.621204 3.791387 3.056441 0.000000 11 H 4.473137 3.797278 4.239020 2.461098 1.786101 12 H 3.424372 4.935968 5.252554 3.417237 3.827251 13 H 2.772656 4.151708 4.939880 3.898791 3.455914 14 H 2.112386 3.816675 3.320283 1.695280 3.898792 15 H 1.087385 3.479453 2.901635 3.320284 4.939881 16 H 1.087694 2.999493 3.479455 3.816677 4.151713 11 12 13 14 15 11 H 0.000000 12 H 3.315386 0.000000 13 H 3.827249 1.786101 0.000000 14 H 3.417238 2.461098 3.056441 0.000000 15 H 5.252555 4.239020 3.791388 2.470870 0.000000 16 H 4.935971 3.797277 2.621204 3.079291 1.844768 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 1.249115 1.254094 0.182390 2 6 0 1.138292 -0.013762 -0.409286 3 6 0 1.305733 -1.250153 0.196479 4 6 0 -1.305724 -1.250161 0.196480 5 6 0 -1.138292 -0.013768 -0.409286 6 6 0 -1.249123 1.254087 0.182389 7 1 0 1.499741 1.330440 1.238058 8 1 0 1.450812 2.136098 -0.420763 9 1 0 0.847640 -0.029268 -1.446713 10 1 0 1.727962 -1.280522 1.199271 11 1 0 1.657699 -2.097738 -0.387353 12 1 0 -1.657687 -2.097747 -0.387353 13 1 0 -1.727952 -1.280532 1.199272 14 1 0 -0.847640 -0.029272 -1.446713 15 1 0 -1.450823 2.136091 -0.420764 16 1 0 -1.499752 1.330432 1.238057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264420 3.4180879 2.1835721 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 222.9174727664 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.509945338 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 0.026294691 0.000012872 0.010565221 2 6 -0.060022465 -0.009930779 0.041874940 3 6 -0.033269590 0.001094333 -0.007077326 4 6 0.002548919 0.002363110 -0.033853814 5 6 0.057506225 -0.005767719 -0.045984743 6 6 0.002710077 -0.000822647 0.028196109 7 1 0.002505198 0.009689226 -0.000598077 8 1 0.014489443 -0.003825515 0.000569511 9 1 -0.017759324 -0.003005671 0.011801072 10 1 0.010279850 0.002705011 -0.009967630 11 1 0.016505295 0.001809068 -0.016535117 12 1 -0.020582548 0.000495375 0.011190359 13 1 -0.012573887 0.001895531 0.007116839 14 1 0.016453646 -0.001793804 -0.013775078 15 1 -0.003365924 -0.004457951 0.013917570 16 1 -0.001719607 0.009539561 0.002560164 ------------------------------------------------------------------- Cartesian Forces: Max 0.060022465 RMS 0.019328938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037319232 RMS 0.013792320 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 0.36928 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 D5 D38 D6 1 0.58067 -0.57718 0.17002 -0.17002 0.16957 D41 D33 D18 D34 D21 1 -0.16957 -0.16579 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 0.00311 -0.00311 0.00000 0.01802 4 R4 0.00419 -0.00419 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 -0.00292 0.00292 0.00000 0.04191 9 R9 -0.00399 0.00399 0.01075 0.04782 10 R10 -0.05404 0.05404 0.00000 0.05186 11 R11 -0.00399 0.00399 0.00000 0.05479 12 R12 -0.00292 0.00292 -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 0.00419 -0.00419 0.00000 0.07367 16 R16 0.00311 -0.00311 0.00372 0.07711 17 A1 0.11189 -0.11189 0.00000 0.07937 18 A2 -0.01376 0.01376 0.00075 0.07945 19 A3 -0.02319 0.02319 0.00400 0.08261 20 A4 -0.00048 0.00048 0.00000 0.08315 21 A5 0.04219 -0.04219 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 0.03030 -0.03030 0.00000 0.17762 28 A12 0.03878 -0.03878 0.00639 0.32045 29 A13 -0.00010 0.00010 -0.01262 0.34347 30 A14 -0.04404 0.04404 -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 -0.04404 0.04404 0.00021 0.34439 34 A18 -0.00010 0.00010 -0.00070 0.34440 35 A19 0.03878 -0.03878 0.00000 0.34441 36 A20 0.03030 -0.03030 0.00000 0.34441 37 A21 0.03382 -0.03382 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00357 0.36928 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 0.04219 -0.04219 -0.05243 0.52924 43 A27 -0.00048 0.00048 0.000001000.00000 44 A28 -0.02319 0.02319 0.000001000.00000 45 A29 -0.01376 0.01376 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 0.00648 -0.00648 0.000001000.00000 50 D4 0.00692 -0.00692 0.000001000.00000 51 D5 -0.17002 0.17002 0.000001000.00000 52 D6 -0.16957 0.16957 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00347 -0.00347 0.000001000.00000 55 D9 0.01123 -0.01123 0.000001000.00000 56 D10 -0.01123 0.01123 0.000001000.00000 57 D11 -0.00775 0.00775 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00347 0.00347 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 0.00435 -0.00435 0.000001000.00000 64 D18 -0.16579 0.16579 0.000001000.00000 65 D19 -0.05316 0.05316 0.000001000.00000 66 D20 0.00436 -0.00436 0.000001000.00000 67 D21 -0.16579 0.16579 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00211 -0.00211 0.000001000.00000 70 D24 0.01355 -0.01355 0.000001000.00000 71 D25 -0.01355 0.01355 0.000001000.00000 72 D26 -0.01144 0.01144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00211 0.00211 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 0.05317 -0.05317 0.000001000.00000 79 D33 0.16579 -0.16579 0.000001000.00000 80 D34 0.16579 -0.16579 0.000001000.00000 81 D35 -0.00435 0.00435 0.000001000.00000 82 D36 -0.00436 0.00436 0.000001000.00000 83 D37 0.05495 -0.05495 0.000001000.00000 84 D38 0.17002 -0.17002 0.000001000.00000 85 D39 -0.00648 0.00648 0.000001000.00000 86 D40 0.05450 -0.05450 0.000001000.00000 87 D41 0.16957 -0.16957 0.000001000.00000 88 D42 -0.00693 0.00693 0.000001000.00000 RFO step: Lambda0=6.038663276D-04 Lambda=-2.04931915D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06533475 RMS(Int)= 0.00391680 Iteration 2 RMS(Cart)= 0.00401117 RMS(Int)= 0.00156052 Iteration 3 RMS(Cart)= 0.00002565 RMS(Int)= 0.00156043 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156043 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 2.05544 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R4 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03593 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 4.84508 R8 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04581 R9 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R10 2.62097 -0.03492 0.00000 -0.02707 -0.02708 2.59389 R11 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R12 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04581 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 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03593 R16 2.05544 -0.01002 0.00000 -0.01514 -0.01514 2.04031 A1 1.49175 0.01490 0.00000 0.03537 0.03952 1.53127 A2 2.08376 -0.00108 0.00000 0.00527 0.00487 2.08863 A3 2.11010 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A4 1.80331 -0.01825 0.00000 -0.02058 -0.02208 1.78123 A5 1.75737 0.00278 0.00000 -0.05162 -0.05352 1.70385 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 2.02662 -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 2.06471 -0.00148 0.00000 0.01767 0.01803 2.08274 A12 2.09355 -0.00190 0.00000 0.00953 0.00972 2.10327 A13 1.96916 -0.02357 0.00000 -0.07374 -0.07543 1.89373 A14 1.90031 -0.00130 0.00000 -0.06785 -0.07128 1.82902 A15 1.92542 0.01019 0.00000 0.03109 0.02637 1.95179 A16 1.44978 0.01302 0.00000 0.05396 0.05813 1.50791 A17 1.90031 -0.00130 0.00000 -0.06785 -0.07128 1.82902 A18 1.96915 -0.02357 0.00000 -0.07374 -0.07543 1.89373 A19 2.09355 -0.00190 0.00000 0.00953 0.00972 2.10327 A20 2.06471 -0.00148 0.00000 0.01767 0.01803 2.08274 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 1.75737 0.00278 0.00000 -0.05162 -0.05352 1.70385 A27 1.80331 -0.01825 0.00000 -0.02058 -0.02208 1.78123 A28 2.11010 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A29 2.08376 -0.00108 0.00000 0.00527 0.00487 2.08863 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 0.00652 0.01482 0.00000 0.11079 0.11080 0.11732 D4 3.09845 0.00142 0.00000 0.01133 0.01242 3.11087 D5 2.75535 0.01545 0.00000 0.15360 0.15234 2.90768 D6 -0.43591 0.00205 0.00000 0.05413 0.05396 -0.38195 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10516 -0.00021 0.00000 -0.00414 -0.00371 -2.10887 D9 2.07962 0.00151 0.00000 0.01260 0.01259 2.09222 D10 -2.07962 -0.00151 0.00000 -0.01260 -0.01259 -2.09222 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 2.10516 0.00021 0.00000 0.00414 0.00371 2.10887 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 -0.19218 -0.00833 0.00000 -0.05385 -0.05332 -0.24550 D18 -2.63466 -0.02262 0.00000 -0.15488 -0.15392 -2.78858 D19 -1.32532 -0.01494 0.00000 -0.00798 -0.00691 -1.33224 D20 2.99908 0.00511 0.00000 0.04575 0.04546 3.04454 D21 0.55660 -0.00918 0.00000 -0.05529 -0.05514 0.50146 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08284 0.00214 0.00000 0.02398 0.02255 2.10538 D24 -2.05664 -0.00175 0.00000 -0.03520 -0.03374 -2.09038 D25 2.05664 0.00175 0.00000 0.03520 0.03374 2.09038 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 -2.08284 -0.00214 0.00000 -0.02398 -0.02255 -2.10538 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 2.63465 0.02262 0.00000 0.15488 0.15392 2.78857 D34 -0.55660 0.00918 0.00000 0.05529 0.05514 -0.50147 D35 0.19218 0.00833 0.00000 0.05385 0.05332 0.24550 D36 -2.99908 -0.00511 0.00000 -0.04575 -0.04546 -3.04454 D37 1.78678 -0.02749 0.00000 -0.11440 -0.11347 1.67331 D38 -2.75535 -0.01545 0.00000 -0.15359 -0.15234 -2.90769 D39 -0.00652 -0.01482 0.00000 -0.11079 -0.11080 -0.11732 D40 -1.30515 -0.01409 0.00000 -0.01493 -0.01509 -1.32024 D41 0.43591 -0.00205 0.00000 -0.05413 -0.05396 0.38195 D42 -3.09845 -0.00142 0.00000 -0.01132 -0.01242 -3.11087 Item Value Threshold Converged? Maximum Force 0.037319 0.000450 NO RMS Force 0.013792 0.000300 NO Maximum Displacement 0.205686 0.001800 NO RMS Displacement 0.067070 0.001200 NO Predicted change in Energy=-3.181443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749689 0.293705 -1.443474 2 6 0 -1.975348 0.906008 -0.470167 3 6 0 -1.316259 0.225906 0.523400 4 6 0 0.736443 0.298615 -1.011116 5 6 0 -0.060779 0.973825 -1.901420 6 6 0 -0.747400 0.364628 -2.940303 7 1 0 -2.947141 -0.765930 -1.380993 8 1 0 -3.413558 0.870974 -2.065372 9 1 0 -1.773460 1.965607 -0.580707 10 1 0 -1.566830 -0.810061 0.713155 11 1 0 -1.005859 0.735273 1.423466 12 1 0 1.488367 0.823622 -0.441115 13 1 0 1.035990 -0.717866 -1.232606 14 1 0 -0.271756 2.018799 -1.703319 15 1 0 -1.182418 0.950003 -3.733281 16 1 0 -0.583728 -0.682215 -3.147783 --------------------------------------------------------------------- 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 3.512844 2.831141 2.563906 0.000000 5 C 2.811141 2.391372 2.831142 1.372630 0.000000 6 C 2.500937 2.811142 3.512845 2.434730 1.386307 7 H 1.079684 2.137607 2.696335 3.852123 3.410084 8 H 1.077367 2.148105 3.393599 4.319902 3.358360 9 H 2.119586 1.084309 2.110603 3.043637 2.379326 10 H 2.696016 2.124154 1.082599 3.083397 3.505202 11 H 3.384564 2.134223 1.079780 3.025472 3.464817 12 H 4.387101 3.464817 3.025472 1.079780 2.134223 13 H 3.924169 3.505201 3.083397 1.082599 2.124154 14 H 3.030448 2.379326 3.043638 2.110603 1.084309 15 H 2.851364 3.358361 4.319903 3.393599 2.148105 16 H 2.923777 3.410086 3.852125 2.696335 2.137607 6 7 8 9 10 6 C 0.000000 7 H 2.923776 0.000000 8 H 2.851365 1.834495 0.000000 9 H 3.030450 3.078844 2.468273 0.000000 10 H 3.924171 2.508518 3.735839 3.069382 0.000000 11 H 4.387102 3.726551 4.241158 2.473791 1.790891 12 H 3.384564 4.804558 5.164235 3.458776 3.651779 13 H 2.696016 3.986184 4.797540 3.939418 3.251024 14 H 2.119586 3.875086 3.364446 1.875687 3.939418 15 H 1.077367 3.404692 2.786781 3.364447 4.797540 16 H 1.079684 2.951995 3.404694 3.875088 3.986186 11 12 13 14 15 11 H 0.000000 12 H 3.115386 0.000000 13 H 3.651778 1.790891 0.000000 14 H 3.458776 2.473791 3.069382 0.000000 15 H 5.164235 4.241158 3.735840 2.468274 0.000000 16 H 4.804559 3.726550 2.508518 3.078843 1.834495 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 1.250466 1.219274 0.196616 2 6 0 1.195686 -0.008101 -0.445565 3 6 0 1.281955 -1.215246 0.202100 4 6 0 -1.281951 -1.215249 0.202100 5 6 0 -1.195686 -0.008104 -0.445565 6 6 0 -1.250470 1.219271 0.196615 7 1 0 1.475995 1.260837 1.251663 8 1 0 1.393388 2.129260 -0.362149 9 1 0 0.937844 -0.013864 -1.498756 10 1 0 1.625514 -1.243112 1.228360 11 1 0 1.557696 -2.108646 -0.338018 12 1 0 -1.557691 -2.108650 -0.338018 13 1 0 -1.625510 -1.243116 1.228360 14 1 0 -0.937843 -0.013866 -1.498756 15 1 0 -1.393393 2.129257 -0.362149 16 1 0 -1.476000 1.260833 1.251663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552209 3.3812195 2.2251554 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 224.0933764546 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.544203410 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 0.019459315 0.006827223 0.001295037 2 6 -0.041409710 -0.008635750 0.019778412 3 6 -0.008938212 0.001265298 0.003786579 4 6 0.006091808 0.001797678 -0.007449276 5 6 0.031023027 -0.006070070 -0.034369282 6 6 -0.004556001 0.005976530 0.019247880 7 1 0.001282632 0.004464414 -0.000893541 8 1 0.006985259 -0.001481315 -0.001458967 9 1 -0.013214447 -0.007493618 0.009185574 10 1 0.006701540 0.001872903 -0.008275997 11 1 0.011990572 0.002573612 -0.010601691 12 1 -0.013657992 0.001665101 0.008572167 13 1 -0.009905944 0.001284658 0.004139067 14 1 0.012869367 -0.006569692 -0.010313607 15 1 -0.003300478 -0.001845625 0.006230269 16 1 -0.001420738 0.004368655 0.001127375 ------------------------------------------------------------------- Cartesian Forces: Max 0.041409710 RMS 0.012030616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020319645 RMS 0.008776718 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 --- -0.23440 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 R10 R5 R13 1 0.58914 -0.53514 -0.17126 -0.17126 0.16927 R1 D33 D18 D34 D21 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 -0.23440 2 R2 -0.57695 -0.53514 0.00000 0.00627 3 R3 0.00293 -0.00473 -0.03690 0.01107 4 R4 0.00400 -0.00499 0.00000 0.01804 5 R5 -0.05451 -0.17126 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 -0.00307 -0.00217 0.00000 0.04288 9 R9 -0.00416 -0.00591 0.01761 0.05176 10 R10 -0.05451 -0.17126 0.00000 0.05625 11 R11 -0.00416 -0.00591 0.00000 0.05676 12 R12 -0.00307 -0.00217 -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 0.00400 -0.00499 0.00000 0.07326 16 R16 0.00293 -0.00473 0.01041 0.07781 17 A1 0.11241 0.10643 0.00000 0.07859 18 A2 -0.01252 -0.02278 0.00012 0.08095 19 A3 -0.02020 -0.01580 0.00000 0.08098 20 A4 0.00024 0.02203 0.00370 0.08186 21 A5 0.03843 0.00175 -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 0.02479 0.03238 0.00000 0.17467 28 A12 0.03410 0.03126 0.00977 0.32047 29 A13 -0.00186 0.00887 -0.00939 0.34413 30 A14 -0.03947 -0.02213 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 -0.03947 -0.02213 0.00040 0.34441 34 A18 -0.00186 0.00887 0.00000 0.34441 35 A19 0.03410 0.03126 0.00000 0.34441 36 A20 0.02479 0.03238 -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 0.03843 0.00175 -0.06166 0.52410 43 A27 0.00024 0.02203 0.000001000.00000 44 A28 -0.02020 -0.01580 0.000001000.00000 45 A29 -0.01252 -0.02278 0.000001000.00000 46 A30 -0.01932 -0.00651 0.000001000.00000 47 D1 -0.05851 -0.06277 0.000001000.00000 48 D2 -0.05827 -0.07118 0.000001000.00000 49 D3 0.00530 0.02187 0.000001000.00000 50 D4 0.00555 0.01345 0.000001000.00000 51 D5 -0.16966 -0.12775 0.000001000.00000 52 D6 -0.16941 -0.13617 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00422 0.00182 0.000001000.00000 55 D9 0.01231 0.00213 0.000001000.00000 56 D10 -0.01231 -0.00213 0.000001000.00000 57 D11 -0.00809 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00422 -0.00182 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 0.00256 -0.00394 0.000001000.00000 64 D18 -0.16923 -0.14798 0.000001000.00000 65 D19 -0.05906 -0.04891 0.000001000.00000 66 D20 0.00380 0.00330 0.000001000.00000 67 D21 -0.16799 -0.14074 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00203 -0.00076 0.000001000.00000 70 D24 0.01289 0.00522 0.000001000.00000 71 D25 -0.01289 -0.00522 0.000001000.00000 72 D26 -0.01086 -0.00598 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00203 0.00076 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 0.04892 0.000001000.00000 79 D33 0.16923 0.14798 0.000001000.00000 80 D34 0.16799 0.14074 0.000001000.00000 81 D35 -0.00256 0.00394 0.000001000.00000 82 D36 -0.00380 -0.00330 0.000001000.00000 83 D37 0.05851 0.06276 0.000001000.00000 84 D38 0.16966 0.12775 0.000001000.00000 85 D39 -0.00530 -0.02187 0.000001000.00000 86 D40 0.05827 0.07118 0.000001000.00000 87 D41 0.16941 0.13617 0.000001000.00000 88 D42 -0.00555 -0.01346 0.000001000.00000 RFO step: Lambda0=3.981450167D-06 Lambda=-4.23773454D-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)= 0.07395664 RMS(Int)= 0.00370178 Iteration 2 RMS(Cart)= 0.00420858 RMS(Int)= 0.00144605 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 4.61547 R3 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R4 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 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 4.84508 0.01156 0.00000 -0.13835 -0.13862 4.70646 R8 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R9 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R10 2.59389 -0.00980 0.00000 0.00203 0.00203 2.59592 R11 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R12 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 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 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R16 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 A1 1.53127 0.01132 0.00000 0.05982 0.06223 1.59350 A2 2.08863 -0.00089 0.00000 -0.00509 -0.00451 2.08412 A3 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A4 1.78123 -0.01414 0.00000 -0.04819 -0.04892 1.73231 A5 1.70385 0.00242 0.00000 -0.02839 -0.03000 1.67385 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 0.06598 0.06820 1.57611 A11 2.08274 -0.00155 0.00000 0.00209 0.00311 2.08585 A12 2.10327 -0.00089 0.00000 0.01291 0.01348 2.11676 A13 1.89373 -0.01813 0.00000 -0.09859 -0.09988 1.79385 A14 1.82902 -0.00209 0.00000 -0.06532 -0.06755 1.76147 A15 1.95179 0.00691 0.00000 0.03807 0.03217 1.98396 A16 1.50791 0.01118 0.00000 0.06597 0.06820 1.57611 A17 1.82902 -0.00209 0.00000 -0.06532 -0.06755 1.76147 A18 1.89373 -0.01813 0.00000 -0.09859 -0.09988 1.79385 A19 2.10327 -0.00089 0.00000 0.01291 0.01348 2.11675 A20 2.08274 -0.00155 0.00000 0.00209 0.00311 2.08585 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 1.70385 0.00242 0.00000 -0.02839 -0.03000 1.67385 A27 1.78123 -0.01414 0.00000 -0.04819 -0.04892 1.73231 A28 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A29 2.08863 -0.00089 0.00000 -0.00509 -0.00451 2.08412 A30 2.03374 0.00162 0.00000 0.00365 0.00257 2.03631 D1 -1.67331 0.02032 0.00000 0.12364 0.12305 -1.55025 D2 1.32024 0.01080 0.00000 0.03682 0.03673 1.35697 D3 0.11732 0.01043 0.00000 0.10197 0.10198 0.21930 D4 3.11087 0.00091 0.00000 0.01515 0.01566 3.12652 D5 2.90768 0.01077 0.00000 0.12073 0.11989 3.02758 D6 -0.38195 0.00125 0.00000 0.03391 0.03357 -0.34838 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10887 -0.00085 0.00000 -0.01395 -0.01362 -2.12249 D9 2.09222 0.00053 0.00000 0.00444 0.00377 2.09599 D10 -2.09222 -0.00053 0.00000 -0.00444 -0.00377 -2.09599 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 2.10887 0.00085 0.00000 0.01395 0.01362 2.12249 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 -0.24550 -0.00557 0.00000 -0.04524 -0.04477 -0.29027 D18 -2.78858 -0.01618 0.00000 -0.15668 -0.15624 -2.94481 D19 -1.33224 -0.01073 0.00000 -0.03403 -0.03392 -1.36615 D20 3.04454 0.00400 0.00000 0.04170 0.04159 3.08612 D21 0.50146 -0.00661 0.00000 -0.06974 -0.06988 0.43158 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10538 0.00191 0.00000 0.02575 0.02384 2.12923 D24 -2.09038 -0.00011 0.00000 -0.01355 -0.01130 -2.10169 D25 2.09038 0.00011 0.00000 0.01355 0.01130 2.10169 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 -2.10538 -0.00191 0.00000 -0.02575 -0.02384 -2.12923 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 2.78857 0.01618 0.00000 0.15668 0.15624 2.94481 D34 -0.50147 0.00661 0.00000 0.06974 0.06988 -0.43158 D35 0.24550 0.00557 0.00000 0.04524 0.04477 0.29027 D36 -3.04454 -0.00400 0.00000 -0.04170 -0.04159 -3.08612 D37 1.67331 -0.02032 0.00000 -0.12364 -0.12305 1.55025 D38 -2.90769 -0.01077 0.00000 -0.12073 -0.11989 -3.02758 D39 -0.11732 -0.01043 0.00000 -0.10197 -0.10198 -0.21930 D40 -1.32024 -0.01080 0.00000 -0.03682 -0.03673 -1.35697 D41 0.38195 -0.00125 0.00000 -0.03391 -0.03357 0.34838 D42 -3.11087 -0.00091 0.00000 -0.01515 -0.01566 -3.12652 Item Value Threshold Converged? Maximum Force 0.020320 0.000450 NO RMS Force 0.008777 0.000300 NO Maximum Displacement 0.234843 0.001800 NO RMS Displacement 0.074669 0.001200 NO Predicted change in Energy=-2.510287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720439 0.299057 -1.452994 2 6 0 -2.024763 0.930655 -0.440055 3 6 0 -1.294968 0.232235 0.490898 4 6 0 0.699004 0.302864 -0.999714 5 6 0 -0.019107 1.001698 -1.939401 6 6 0 -0.765014 0.368320 -2.914789 7 1 0 -2.866126 -0.765251 -1.409442 8 1 0 -3.369141 0.848072 -2.110103 9 1 0 -1.878257 1.995953 -0.511051 10 1 0 -1.463604 -0.824063 0.613188 11 1 0 -0.907855 0.712724 1.372168 12 1 0 1.412596 0.794917 -0.362506 13 1 0 0.911717 -0.739927 -1.162504 14 1 0 -0.176831 2.056220 -1.782968 15 1 0 -1.236769 0.923603 -3.704176 16 1 0 -0.633867 -0.686182 -3.078187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.411462 1.373704 0.000000 4 C 3.449358 2.850657 2.490550 0.000000 5 C 2.833283 2.505143 2.850657 1.373704 0.000000 6 C 2.442402 2.833284 3.449358 2.411462 1.381639 7 H 1.075115 2.126900 2.659851 3.744182 3.392416 8 H 1.074255 2.145514 3.383290 4.252060 3.357896 9 H 2.115652 1.077666 2.110647 3.122118 2.546599 10 H 2.666485 2.122088 1.076643 2.923747 3.454807 11 H 3.382029 2.139890 1.075808 2.894099 3.440911 12 H 4.303140 3.440911 2.894099 1.075808 2.139890 13 H 3.788988 3.454806 2.923746 1.076643 2.122088 14 H 3.109091 2.546599 3.122117 2.110647 1.077666 15 H 2.767517 3.357896 4.252060 3.383290 2.145514 16 H 2.822362 3.392417 3.744183 2.659851 2.126900 6 7 8 9 10 6 C 0.000000 7 H 2.822362 0.000000 8 H 2.767518 1.829415 0.000000 9 H 3.109092 3.067123 2.469277 0.000000 10 H 3.788988 2.462024 3.720674 3.064041 0.000000 11 H 4.303141 3.708988 4.266433 2.476868 1.801839 12 H 3.382029 4.673078 5.091358 3.506318 3.441744 13 H 2.666485 3.785989 4.663199 3.961488 2.966869 14 H 2.115652 3.915677 3.428918 2.125149 3.961487 15 H 1.074255 3.282199 2.663415 3.428919 4.663199 16 H 1.075115 2.788178 3.282201 3.915679 3.785990 11 12 13 14 15 11 H 0.000000 12 H 2.898334 0.000000 13 H 3.441743 1.801839 0.000000 14 H 3.506318 2.476868 3.064041 0.000000 15 H 5.091357 4.266433 3.720675 2.469277 0.000000 16 H 4.673079 3.708988 2.462024 3.067122 1.829415 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 1.221200 1.206918 0.202396 2 6 0 1.252571 -0.003036 -0.463904 3 6 0 1.245276 -1.204423 0.202187 4 6 0 -1.245274 -1.204425 0.202187 5 6 0 -1.252571 -0.003037 -0.463904 6 6 0 -1.221202 1.206917 0.202396 7 1 0 1.394088 1.230073 1.263266 8 1 0 1.331707 2.136487 -0.324588 9 1 0 1.062575 -0.004694 -1.524688 10 1 0 1.483435 -1.230302 1.251840 11 1 0 1.449168 -2.128303 -0.309903 12 1 0 -1.449166 -2.128305 -0.309904 13 1 0 -1.483433 -1.230304 1.251840 14 1 0 -1.062574 -0.004695 -1.524688 15 1 0 -1.331708 2.136486 -0.324588 16 1 0 -1.394090 1.230072 1.263266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804294 3.4218881 2.2631608 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 224.9192979955 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.568993272 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 0.016783483 0.008912245 -0.003478591 2 6 -0.024446266 -0.014867448 0.012064070 3 6 0.001165581 0.004749795 -0.000541603 4 6 -0.001063314 0.004670829 0.001124643 5 6 0.019129756 -0.013323934 -0.020511618 6 6 -0.008470907 0.008017716 0.015400559 7 1 0.000011732 0.001219011 -0.001155627 8 1 0.003060822 -0.000472961 -0.000205067 9 1 -0.008358662 -0.002295187 0.006005402 10 1 0.003745766 0.000140172 -0.004825842 11 1 0.006398945 0.002556325 -0.006637801 12 1 -0.008281739 0.002036317 0.004336910 13 1 -0.005687383 -0.000193950 0.002225977 14 1 0.008216410 -0.001708072 -0.006385433 15 1 -0.001038049 -0.000618138 0.002859110 16 1 -0.001166173 0.001177281 -0.000275088 ------------------------------------------------------------------- Cartesian Forces: Max 0.024446266 RMS 0.008201035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013863693 RMS 0.005605298 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 0.40634 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 R10 R5 R13 1 0.59373 -0.53502 -0.17126 -0.17126 0.16894 R1 D33 D18 D34 D21 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 0.00298 -0.00468 -0.02752 0.01448 4 R4 0.00406 -0.00499 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 -0.00303 -0.00207 0.00000 0.04486 9 R9 -0.00412 -0.00587 0.01294 0.05559 10 R10 -0.05429 -0.17126 0.00751 0.05718 11 R11 -0.00412 -0.00587 0.00000 0.05766 12 R12 -0.00303 -0.00207 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 0.00406 -0.00499 0.00000 0.07490 16 R16 0.00298 -0.00468 0.00000 0.07737 17 A1 0.11081 0.10456 0.00457 0.07784 18 A2 -0.01084 -0.02110 0.00000 0.07873 19 A3 -0.02092 -0.01627 -0.00086 0.08000 20 A4 0.00207 0.02382 -0.00146 0.08429 21 A5 0.03767 0.00149 0.00097 0.08600 22 A6 -0.01769 -0.00535 0.00000 0.09664 23 A7 -0.00004 -0.04961 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 0.01782 0.02539 0.00000 0.17634 28 A12 0.03025 0.02618 0.00991 0.31966 29 A13 -0.00267 0.00863 -0.00295 0.34422 30 A14 -0.03793 -0.02276 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 -0.03793 -0.02276 0.00000 0.34441 34 A18 -0.00267 0.00863 0.00000 0.34441 35 A19 0.03025 0.02618 0.00015 0.34444 36 A20 0.01782 0.02539 -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 0.40634 41 A25 0.11081 0.10457 -0.00602 0.41692 42 A26 0.03767 0.00149 -0.03478 0.51854 43 A27 0.00207 0.02382 0.000001000.00000 44 A28 -0.02092 -0.01627 0.000001000.00000 45 A29 -0.01084 -0.02110 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 0.00454 0.01876 0.000001000.00000 50 D4 0.00552 0.01295 0.000001000.00000 51 D5 -0.17086 -0.13091 0.000001000.00000 52 D6 -0.16988 -0.13673 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00271 0.00213 0.000001000.00000 55 D9 0.01151 0.00241 0.000001000.00000 56 D10 -0.01151 -0.00241 0.000001000.00000 57 D11 -0.00880 -0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00271 -0.00213 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 0.00348 -0.00201 0.000001000.00000 64 D18 -0.17077 -0.14490 0.000001000.00000 65 D19 -0.06009 -0.04884 0.000001000.00000 66 D20 0.00496 0.00203 0.000001000.00000 67 D21 -0.16929 -0.14086 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00078 -0.00152 0.000001000.00000 70 D24 0.01127 0.00191 0.000001000.00000 71 D25 -0.01127 -0.00191 0.000001000.00000 72 D26 -0.01049 -0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00078 0.00152 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 0.17077 0.14490 0.000001000.00000 80 D34 0.16929 0.14086 0.000001000.00000 81 D35 -0.00348 0.00201 0.000001000.00000 82 D36 -0.00496 -0.00203 0.000001000.00000 83 D37 0.06060 0.06650 0.000001000.00000 84 D38 0.17086 0.13091 0.000001000.00000 85 D39 -0.00454 -0.01876 0.000001000.00000 86 D40 0.05962 0.07232 0.000001000.00000 87 D41 0.16988 0.13673 0.000001000.00000 88 D42 -0.00552 -0.01295 0.000001000.00000 RFO step: Lambda0=1.433335270D-05 Lambda=-2.82079056D-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)= 0.00300627 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 4.61547 0.00120 0.00000 -0.15749 -0.15739 4.45808 R3 2.03167 -0.00126 0.00000 -0.00132 -0.00132 2.03035 R4 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 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 4.53991 R8 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R9 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R10 2.59592 -0.00591 0.00000 -0.00375 -0.00376 2.59217 R11 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R12 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 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 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 R16 2.03167 -0.00126 0.00000 -0.00132 -0.00132 2.03035 A1 1.59350 0.00750 0.00000 0.05634 0.05640 1.64990 A2 2.08412 0.00013 0.00000 0.00019 0.00100 2.08511 A3 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11492 A4 1.73231 -0.00983 0.00000 -0.05004 -0.05018 1.68212 A5 1.67385 0.00268 0.00000 -0.00113 -0.00131 1.67254 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 -0.00411 0.00000 -0.00436 -0.00480 2.06097 A10 1.57611 0.00752 0.00000 0.05835 0.05841 1.63451 A11 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 A12 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A13 1.79385 -0.01237 0.00000 -0.08437 -0.08467 1.70917 A14 1.76147 -0.00072 0.00000 -0.03562 -0.03597 1.72550 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 1.76147 -0.00072 0.00000 -0.03562 -0.03597 1.72550 A18 1.79385 -0.01237 0.00000 -0.08437 -0.08467 1.70917 A19 2.11675 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A20 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 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 -0.00411 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 1.67385 0.00268 0.00000 -0.00113 -0.00131 1.67254 A27 1.73231 -0.00983 0.00000 -0.05004 -0.05019 1.68212 A28 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11492 A29 2.08412 0.00013 0.00000 0.00019 0.00100 2.08511 A30 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03445 D1 -1.55025 0.01386 0.00000 0.10419 0.10422 -1.44604 D2 1.35697 0.00789 0.00000 0.04902 0.04901 1.40598 D3 0.21930 0.00687 0.00000 0.07902 0.07912 0.29842 D4 3.12652 0.00089 0.00000 0.02385 0.02392 -3.13274 D5 3.02758 0.00619 0.00000 0.07094 0.07094 3.09852 D6 -0.34838 0.00021 0.00000 0.01577 0.01574 -0.33264 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12249 -0.00038 0.00000 -0.00656 -0.00700 -2.12950 D9 2.09599 0.00045 0.00000 0.00550 0.00468 2.10066 D10 -2.09599 -0.00045 0.00000 -0.00550 -0.00468 -2.10066 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 2.12249 0.00038 0.00000 0.00656 0.00700 2.12950 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 -0.29027 -0.00377 0.00000 -0.03992 -0.03981 -0.33008 D18 -2.94481 -0.01006 0.00000 -0.10874 -0.10884 -3.05365 D19 -1.36615 -0.00776 0.00000 -0.04812 -0.04814 -1.41429 D20 3.08612 0.00223 0.00000 0.01507 0.01514 3.10126 D21 0.43158 -0.00406 0.00000 -0.05376 -0.05389 0.37769 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12923 0.00056 0.00000 0.00839 0.00765 2.13687 D24 -2.10169 0.00012 0.00000 -0.00636 -0.00479 -2.10648 D25 2.10169 -0.00012 0.00000 0.00636 0.00479 2.10648 D26 -2.05227 0.00045 0.00000 0.01475 0.01244 -2.03983 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.12923 -0.00056 0.00000 -0.00839 -0.00765 -2.13687 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05227 -0.00045 0.00000 -0.01475 -0.01244 2.03983 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 2.94481 0.01006 0.00000 0.10874 0.10884 3.05365 D34 -0.43158 0.00406 0.00000 0.05376 0.05389 -0.37769 D35 0.29027 0.00377 0.00000 0.03992 0.03981 0.33008 D36 -3.08612 -0.00223 0.00000 -0.01507 -0.01514 -3.10126 D37 1.55025 -0.01386 0.00000 -0.10419 -0.10422 1.44604 D38 -3.02758 -0.00619 0.00000 -0.07094 -0.07094 -3.09852 D39 -0.21930 -0.00687 0.00000 -0.07902 -0.07912 -0.29842 D40 -1.35697 -0.00789 0.00000 -0.04902 -0.04901 -1.40598 D41 0.34838 -0.00021 0.00000 -0.01577 -0.01574 0.33264 D42 -3.12652 -0.00089 0.00000 -0.02385 -0.02392 3.13274 Item Value Threshold Converged? Maximum Force 0.013864 0.000450 NO RMS Force 0.005605 0.000300 NO Maximum Displacement 0.207185 0.001800 NO RMS Displacement 0.065677 0.001200 NO Predicted change in Energy=-1.476213D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685320 0.303656 -1.475377 2 6 0 -2.054468 0.928399 -0.419781 3 6 0 -1.262162 0.237480 0.461403 4 6 0 0.661250 0.305610 -0.976460 5 6 0 0.008802 1.001482 -1.962196 6 6 0 -0.796576 0.370558 -2.887324 7 1 0 -2.792126 -0.765422 -1.469473 8 1 0 -3.333742 0.846918 -2.134989 9 1 0 -1.967574 2.001712 -0.445725 10 1 0 -1.353967 -0.831144 0.535744 11 1 0 -0.840314 0.716124 1.324770 12 1 0 1.347973 0.793635 -0.311103 13 1 0 0.806906 -0.754603 -1.079635 14 1 0 -0.089302 2.068242 -1.849844 15 1 0 -1.270548 0.919999 -3.677348 16 1 0 -0.712256 -0.691750 -3.024298 --------------------------------------------------------------------- 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 3.383556 2.841281 2.402416 0.000000 5 C 2.825287 2.577104 2.841281 1.371715 0.000000 6 C 2.359115 2.825287 3.383556 2.404345 1.379334 7 H 1.074416 2.124858 2.659866 3.649106 3.348123 8 H 1.072694 2.141290 3.376998 4.194659 3.350575 9 H 2.111572 1.077137 2.105470 3.173193 2.684437 10 H 2.665498 2.121254 1.075133 2.764067 3.384577 11 H 3.378609 2.136045 1.073526 2.778287 3.406842 12 H 4.226472 3.406843 2.778287 1.073526 2.136045 13 H 3.670445 3.384577 2.764067 1.075133 2.121254 14 H 3.161218 2.684437 3.173193 2.105470 1.077137 15 H 2.688891 3.350574 4.194659 3.376998 2.141290 16 H 2.698698 3.348123 3.649106 2.659866 2.124858 6 7 8 9 10 6 C 0.000000 7 H 2.698698 0.000000 8 H 2.688892 1.826445 0.000000 9 H 3.161219 3.063490 2.460401 0.000000 10 H 3.670445 2.468505 3.724006 3.060207 0.000000 11 H 4.226472 3.716496 4.266641 2.461322 1.811198 12 H 3.378609 4.573063 5.024725 3.531349 3.264588 13 H 2.665498 3.620100 4.563289 3.961925 2.699014 14 H 2.111572 3.934412 3.478410 2.346036 3.961925 15 H 1.072694 3.167106 2.577011 3.478410 4.563289 16 H 1.074416 2.597840 3.167107 3.934412 3.620100 11 12 13 14 15 11 H 0.000000 12 H 2.733257 0.000000 13 H 3.264588 1.811198 0.000000 14 H 3.531349 2.461322 3.060207 0.000000 15 H 5.024725 4.266641 3.724006 2.460401 0.000000 16 H 4.573063 3.716496 2.468505 3.063490 1.826445 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 1.179557 1.203316 0.200417 2 6 0 1.288552 -0.002013 -0.461297 3 6 0 1.201208 -1.200932 0.199434 4 6 0 -1.201208 -1.200932 0.199433 5 6 0 -1.288552 -0.002013 -0.461297 6 6 0 -1.179558 1.203315 0.200417 7 1 0 1.298919 1.232994 1.267770 8 1 0 1.288505 2.134648 -0.320566 9 1 0 1.173018 -0.003607 -1.532219 10 1 0 1.349507 -1.234990 1.263745 11 1 0 1.366629 -2.131265 -0.310051 12 1 0 -1.366628 -2.131265 -0.310051 13 1 0 -1.349507 -1.234990 1.263745 14 1 0 -1.173017 -0.003608 -1.532219 15 1 0 -1.288505 2.134647 -0.320566 16 1 0 -1.298920 1.232993 1.267770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940548 3.5233271 2.3111364 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 226.2604493970 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.583880601 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 0.014924875 0.006777779 -0.007013697 2 6 -0.015618564 -0.011713724 0.008832514 3 6 0.004991090 0.004108888 -0.002516276 4 6 -0.004005342 0.003790212 0.004209109 5 6 0.013400444 -0.010685840 -0.012860955 6 6 -0.011237729 0.005851089 0.012544407 7 1 -0.000790667 0.000683348 -0.000613752 8 1 0.000456342 -0.000167620 0.000488854 9 1 -0.006459583 -0.001534656 0.004509382 10 1 0.001932352 0.000197645 -0.002313384 11 1 0.003125487 0.001739058 -0.003288383 12 1 -0.004111701 0.001482708 0.002121852 13 1 -0.002770857 0.000031053 0.001202531 14 1 0.006212678 -0.001085786 -0.004963875 15 1 0.000347463 -0.000171471 0.000570258 16 1 -0.000396288 0.000697316 -0.000908586 ------------------------------------------------------------------- Cartesian Forces: Max 0.015618564 RMS 0.006205722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010135778 RMS 0.003807965 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 R10 R5 R13 1 0.59503 -0.53986 -0.17094 -0.17094 0.16866 R1 D33 D18 D34 D21 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 0.00312 -0.00471 -0.02279 0.01387 4 R4 0.00422 -0.00501 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 -0.00290 -0.00209 0.00000 0.04733 9 R9 -0.00397 -0.00588 0.00370 0.05512 10 R10 -0.05388 -0.17094 0.00000 0.05782 11 R11 -0.00397 -0.00588 -0.00929 0.05889 12 R12 -0.00290 -0.00209 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 0.00422 -0.00501 0.00000 0.07447 16 R16 0.00312 -0.00471 0.00000 0.07736 17 A1 0.10925 0.10494 -0.00081 0.07892 18 A2 -0.00976 -0.02010 0.00000 0.07897 19 A3 -0.02422 -0.01859 -0.00058 0.07943 20 A4 0.00280 0.02277 -0.00062 0.08679 21 A5 0.03911 0.00234 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 0.00927 0.01611 0.00285 0.15342 26 A10 -0.11066 -0.10459 -0.00690 0.15683 27 A11 0.01264 0.02080 0.00000 0.17994 28 A12 0.02913 0.02394 0.00758 0.31803 29 A13 -0.00106 0.00749 -0.00095 0.34424 30 A14 -0.03813 -0.02621 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11065 -0.10459 -0.00026 0.34438 33 A17 -0.03813 -0.02621 0.00000 0.34441 34 A18 -0.00106 0.00749 0.00000 0.34441 35 A19 0.02913 0.02394 -0.00014 0.34444 36 A20 0.01264 0.02080 -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 0.00927 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 0.03911 0.00234 -0.01986 0.51545 43 A27 0.00280 0.02276 0.000001000.00000 44 A28 -0.02422 -0.01859 0.000001000.00000 45 A29 -0.00976 -0.02010 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 0.00378 0.01942 0.000001000.00000 50 D4 0.00609 0.01403 0.000001000.00000 51 D5 -0.17226 -0.13027 0.000001000.00000 52 D6 -0.16995 -0.13566 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00007 0.00071 0.000001000.00000 55 D9 0.00973 0.00158 0.000001000.00000 56 D10 -0.00973 -0.00158 0.000001000.00000 57 D11 -0.00980 -0.00087 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00007 -0.00071 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 0.00544 -0.00118 0.000001000.00000 64 D18 -0.16919 -0.14381 0.000001000.00000 65 D19 -0.05872 -0.04773 0.000001000.00000 66 D20 0.00607 0.00203 0.000001000.00000 67 D21 -0.16856 -0.14061 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00167 -0.00356 0.000001000.00000 70 D24 0.00936 -0.00153 0.000001000.00000 71 D25 -0.00936 0.00153 0.000001000.00000 72 D26 -0.01103 -0.00203 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00167 0.00356 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01103 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 0.16919 0.14381 0.000001000.00000 80 D34 0.16856 0.14061 0.000001000.00000 81 D35 -0.00544 0.00118 0.000001000.00000 82 D36 -0.00607 -0.00203 0.000001000.00000 83 D37 0.06192 0.06510 0.000001000.00000 84 D38 0.17226 0.13027 0.000001000.00000 85 D39 -0.00378 -0.01942 0.000001000.00000 86 D40 0.05961 0.07049 0.000001000.00000 87 D41 0.16995 0.13566 0.000001000.00000 88 D42 -0.00609 -0.01403 0.000001000.00000 RFO step: Lambda0=1.591473303D-07 Lambda=-2.01061661D-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)= 0.00281195 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 4.45808 -0.00200 0.00000 -0.16960 -0.16958 4.28850 R3 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R4 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 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 4.53991 -0.00120 0.00000 -0.17754 -0.17757 4.36234 R8 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R9 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R10 2.59217 -0.00253 0.00000 0.00121 0.00120 2.59337 R11 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R12 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 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 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R16 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 A1 1.64990 0.00525 0.00000 0.05468 0.05424 1.70414 A2 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A3 2.11492 -0.00089 0.00000 -0.00374 -0.00487 2.11005 A4 1.68212 -0.00684 0.00000 -0.04610 -0.04600 1.63612 A5 1.67254 0.00306 0.00000 0.01766 0.01773 1.69027 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 2.08948 0.00000 0.00000 0.00131 0.00246 2.09194 A12 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11340 A13 1.70917 -0.00845 0.00000 -0.07363 -0.07357 1.63560 A14 1.72550 0.00079 0.00000 -0.01088 -0.01086 1.71464 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 1.72550 0.00079 0.00000 -0.01088 -0.01086 1.71464 A18 1.70917 -0.00845 0.00000 -0.07363 -0.07357 1.63560 A19 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11340 A20 2.08948 0.00000 0.00000 0.00131 0.00246 2.09194 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 1.70414 A26 1.67254 0.00306 0.00000 0.01766 0.01774 1.69027 A27 1.68212 -0.00684 0.00000 -0.04610 -0.04600 1.63612 A28 2.11492 -0.00089 0.00000 -0.00374 -0.00487 2.11005 A29 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 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 1.46597 D3 0.29842 0.00526 0.00000 0.07986 0.07991 0.37833 D4 -3.13274 0.00137 0.00000 0.03841 0.03839 -3.09435 D5 3.09852 0.00332 0.00000 0.04691 0.04709 -3.13758 D6 -0.33264 -0.00056 0.00000 0.00546 0.00557 -0.32707 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12950 -0.00047 0.00000 -0.00826 -0.00927 -2.13876 D9 2.10066 0.00010 0.00000 0.00192 0.00111 2.10177 D10 -2.10066 -0.00010 0.00000 -0.00192 -0.00111 -2.10177 D11 2.05303 -0.00057 0.00000 -0.01018 -0.01037 2.04265 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12950 0.00047 0.00000 0.00826 0.00927 2.13876 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05303 0.00057 0.00000 0.01018 0.01037 -2.04265 D16 1.43756 -0.01014 0.00000 -0.10033 -0.10041 1.33715 D17 -0.33008 -0.00329 0.00000 -0.04835 -0.04836 -0.37844 D18 -3.05365 -0.00615 0.00000 -0.07790 -0.07805 -3.13170 D19 -1.41429 -0.00618 0.00000 -0.05862 -0.05860 -1.47289 D20 3.10126 0.00067 0.00000 -0.00664 -0.00655 3.09471 D21 0.37769 -0.00220 0.00000 -0.03619 -0.03624 0.34145 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.13687 0.00042 0.00000 0.00777 0.00787 2.14474 D24 -2.10648 0.00032 0.00000 -0.00107 0.00012 -2.10636 D25 2.10648 -0.00032 0.00000 0.00107 -0.00012 2.10636 D26 -2.03983 0.00011 0.00000 0.00884 0.00775 -2.03208 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.13687 -0.00042 0.00000 -0.00777 -0.00787 -2.14474 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03983 -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 3.05365 0.00615 0.00000 0.07790 0.07805 3.13170 D34 -0.37769 0.00220 0.00000 0.03619 0.03624 -0.34145 D35 0.33008 0.00329 0.00000 0.04835 0.04836 0.37844 D36 -3.10126 -0.00067 0.00000 0.00664 0.00655 -3.09471 D37 1.44604 -0.01008 0.00000 -0.10140 -0.10150 1.34454 D38 -3.09852 -0.00332 0.00000 -0.04691 -0.04709 3.13758 D39 -0.29842 -0.00526 0.00000 -0.07986 -0.07991 -0.37833 D40 -1.40598 -0.00619 0.00000 -0.05995 -0.05998 -1.46597 D41 0.33264 0.00056 0.00000 -0.00546 -0.00557 0.32707 D42 3.13274 -0.00137 0.00000 -0.03841 -0.03839 3.09435 Item Value Threshold Converged? Maximum Force 0.010136 0.000450 NO RMS Force 0.003808 0.000300 NO Maximum Displacement 0.200124 0.001800 NO RMS Displacement 0.061745 0.001200 NO Predicted change in Energy=-1.025673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649053 0.309241 -1.501566 2 6 0 -2.078242 0.918223 -0.402609 3 6 0 -1.224781 0.242602 0.433149 4 6 0 0.623399 0.308067 -0.948474 5 6 0 0.032424 0.992985 -1.980456 6 6 0 -0.832154 0.373597 -2.859805 7 1 0 -2.722624 -0.761869 -1.533584 8 1 0 -3.311578 0.850025 -2.148624 9 1 0 -2.058910 1.995169 -0.379508 10 1 0 -1.248066 -0.830992 0.467386 11 1 0 -0.793267 0.722519 1.290059 12 1 0 1.301151 0.796706 -0.275642 13 1 0 0.711527 -0.761580 -0.997525 14 1 0 0.000208 2.068106 -1.918820 15 1 0 -1.290005 0.921632 -3.659868 16 1 0 -0.793455 -0.693536 -2.975751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379996 0.000000 3 C 2.403355 1.372353 0.000000 4 C 3.318864 2.822964 2.308449 0.000000 5 C 2.808409 2.636305 2.822964 1.372353 0.000000 6 C 2.269379 2.808409 3.318864 2.403354 1.379996 7 H 1.074111 2.125333 2.668433 3.561318 3.296892 8 H 1.072414 2.138769 3.374794 4.149472 3.351278 9 H 2.109417 1.077368 2.104205 3.219444 2.817993 10 H 2.672016 2.122696 1.074392 2.608543 3.310359 11 H 3.377560 2.134148 1.072763 2.681371 3.383960 12 H 4.164688 3.383961 2.681371 1.072763 2.134148 13 H 3.562895 3.310359 2.608543 1.074392 2.122696 14 H 3.207226 2.817993 3.219444 2.104204 1.077368 15 H 2.623033 3.351278 4.149472 3.374794 2.138769 16 H 2.573330 3.296892 3.561318 2.668433 2.125333 6 7 8 9 10 6 C 0.000000 7 H 2.573330 0.000000 8 H 2.623034 1.823004 0.000000 9 H 3.207226 3.061645 2.451592 0.000000 10 H 3.562895 2.486560 3.731944 3.059720 0.000000 11 H 4.164688 3.728108 4.264116 2.451315 1.815772 12 H 3.377560 4.494702 4.978772 3.568910 3.114482 13 H 2.672016 3.475738 4.484159 3.956885 2.447608 14 H 2.109417 3.946008 3.536164 2.571919 3.956885 15 H 1.072414 3.067190 2.525023 3.536164 4.484158 16 H 1.074111 2.409608 3.067191 3.946009 3.475738 11 12 13 14 15 11 H 0.000000 12 H 2.616011 0.000000 13 H 3.114482 1.815772 0.000000 14 H 3.568909 2.451315 3.059720 0.000000 15 H 4.978772 4.264116 3.731944 2.451592 0.000000 16 H 4.494702 3.728107 2.486560 3.061645 1.823004 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 1.134689 1.202660 0.196096 2 6 0 1.318152 -0.001675 -0.452216 3 6 0 1.154224 -1.200615 0.195104 4 6 0 -1.154225 -1.200615 0.195104 5 6 0 -1.318152 -0.001675 -0.452216 6 6 0 -1.134689 1.202660 0.196096 7 1 0 1.204804 1.242464 1.267176 8 1 0 1.262512 2.132448 -0.322774 9 1 0 1.285960 -0.001685 -1.529103 10 1 0 1.223804 -1.244024 1.266361 11 1 0 1.308005 -2.131419 -0.315559 12 1 0 -1.308006 -2.131419 -0.315559 13 1 0 -1.223804 -1.244024 1.266361 14 1 0 -1.285959 -0.001685 -1.529103 15 1 0 -1.262511 2.132448 -0.322774 16 1 0 -1.204804 1.242464 1.267176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045352 3.6398888 2.3574343 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 227.6208769475 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.593941941 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 0.012890415 0.005144855 -0.007947810 2 6 -0.009729631 -0.009055802 0.007278475 3 6 0.004800561 0.004228058 -0.003701160 4 6 -0.005092584 0.003877623 0.003694564 5 6 0.010129953 -0.008352356 -0.007567762 6 6 -0.011485115 0.004281462 0.010274335 7 1 -0.001764839 0.000425369 0.000342818 8 1 -0.000892451 -0.000247673 0.000955917 9 1 -0.004879186 -0.001643053 0.003562887 10 1 -0.000069663 0.000274241 -0.000290406 11 1 0.000881215 0.000917796 -0.001125011 12 1 -0.001368317 0.000838117 0.000556653 13 1 -0.000271113 0.000267106 -0.000139817 14 1 0.004864900 -0.001297904 -0.003721389 15 1 0.001179009 -0.000174298 -0.000592616 16 1 0.000806847 0.000516461 -0.001579679 ------------------------------------------------------------------- Cartesian Forces: Max 0.012890415 RMS 0.004947659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007115417 RMS 0.002555392 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 R10 R5 R13 1 0.58914 -0.55174 -0.17030 -0.17030 0.16836 R1 D33 D18 D34 D21 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 0.00322 -0.00472 -0.01610 0.01527 4 R4 0.00432 -0.00503 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 -0.00280 -0.00214 0.00000 0.04981 9 R9 -0.00387 -0.00594 0.00118 0.05382 10 R10 -0.05350 -0.17030 0.00000 0.05814 11 R11 -0.00387 -0.00594 0.00000 0.06170 12 R12 -0.00280 -0.00214 -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 0.00432 -0.00503 0.00000 0.07114 16 R16 0.00322 -0.00472 0.00000 0.07923 17 A1 0.10798 0.10716 -0.00024 0.07997 18 A2 -0.00962 -0.01990 0.00000 0.08015 19 A3 -0.02941 -0.02258 0.00015 0.08059 20 A4 0.00327 0.02010 0.00000 0.08861 21 A5 0.04057 0.00404 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 0.00904 0.01812 0.00000 0.18398 28 A12 0.03073 0.02381 0.00497 0.31641 29 A13 0.00079 0.00407 -0.00031 0.34425 30 A14 -0.03871 -0.03025 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 -0.03871 -0.03025 0.00000 0.34441 34 A18 0.00079 0.00407 0.00000 0.34441 35 A19 0.03073 0.02381 -0.00021 0.34444 36 A20 0.00904 0.01812 -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 0.04057 0.00404 -0.01274 0.51390 43 A27 0.00327 0.02010 0.000001000.00000 44 A28 -0.02941 -0.02258 0.000001000.00000 45 A29 -0.00962 -0.01990 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 0.00306 0.02304 0.000001000.00000 50 D4 0.00640 0.01652 0.000001000.00000 51 D5 -0.17266 -0.12721 0.000001000.00000 52 D6 -0.16932 -0.13374 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00376 -0.00202 0.000001000.00000 55 D9 0.00751 0.00016 0.000001000.00000 56 D10 -0.00751 -0.00016 0.000001000.00000 57 D11 -0.01127 -0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00376 0.00202 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 0.00717 -0.00231 0.000001000.00000 64 D18 -0.16702 -0.14521 0.000001000.00000 65 D19 -0.05674 -0.04804 0.000001000.00000 66 D20 0.00699 0.00168 0.000001000.00000 67 D21 -0.16721 -0.14122 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00512 -0.00682 0.000001000.00000 70 D24 0.00700 -0.00487 0.000001000.00000 71 D25 -0.00700 0.00487 0.000001000.00000 72 D26 -0.01212 -0.00196 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00512 0.00682 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 0.16702 0.14521 0.000001000.00000 80 D34 0.16721 0.14122 0.000001000.00000 81 D35 -0.00717 0.00231 0.000001000.00000 82 D36 -0.00698 -0.00168 0.000001000.00000 83 D37 0.06260 0.05954 0.000001000.00000 84 D38 0.17266 0.12721 0.000001000.00000 85 D39 -0.00306 -0.02304 0.000001000.00000 86 D40 0.05926 0.06607 0.000001000.00000 87 D41 0.16932 0.13374 0.000001000.00000 88 D42 -0.00640 -0.01652 0.000001000.00000 RFO step: Lambda0=2.395514205D-05 Lambda=-1.17119381D-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)= 0.05809895 RMS(Int)= 0.00208258 Iteration 2 RMS(Cart)= 0.00298038 RMS(Int)= 0.00051857 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00051855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051855 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 4.28850 -0.00213 0.00000 -0.16758 -0.16757 4.12093 R3 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R4 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 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 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R9 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02704 R10 2.59337 -0.00222 0.00000 0.00366 0.00366 2.59703 R11 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02704 R12 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 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 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R16 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 A1 1.70414 0.00362 0.00000 0.05577 0.05519 1.75933 A2 2.08533 -0.00001 0.00000 -0.00437 -0.00421 2.08112 A3 2.11005 -0.00088 0.00000 -0.00674 -0.00868 2.10137 A4 1.63612 -0.00392 0.00000 -0.03252 -0.03221 1.60391 A5 1.69027 0.00283 0.00000 0.03147 0.03153 1.72180 A6 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01958 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 2.09194 -0.00013 0.00000 -0.00434 -0.00338 2.08856 A12 2.11340 -0.00065 0.00000 -0.00491 -0.00589 2.10752 A13 1.63560 -0.00481 0.00000 -0.05618 -0.05585 1.57975 A14 1.71464 0.00167 0.00000 0.01106 0.01106 1.72570 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 1.71464 0.00167 0.00000 0.01106 0.01106 1.72570 A18 1.63560 -0.00481 0.00000 -0.05618 -0.05585 1.57975 A19 2.11340 -0.00065 0.00000 -0.00491 -0.00589 2.10752 A20 2.09194 -0.00013 0.00000 -0.00434 -0.00338 2.08856 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 1.70414 0.00362 0.00000 0.05577 0.05519 1.75933 A26 1.69027 0.00283 0.00000 0.03147 0.03153 1.72180 A27 1.63612 -0.00392 0.00000 -0.03252 -0.03221 1.60391 A28 2.11005 -0.00088 0.00000 -0.00674 -0.00868 2.10137 A29 2.08533 -0.00001 0.00000 -0.00437 -0.00421 2.08112 A30 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01958 D1 -1.34454 0.00688 0.00000 0.10731 0.10737 -1.23717 D2 1.46597 0.00440 0.00000 0.06935 0.06934 1.53530 D3 0.37833 0.00444 0.00000 0.10133 0.10124 0.47957 D4 -3.09435 0.00196 0.00000 0.06337 0.06321 -3.03114 D5 -3.13758 0.00140 0.00000 0.03558 0.03591 -3.10166 D6 -0.32707 -0.00108 0.00000 -0.00238 -0.00212 -0.32919 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13876 -0.00059 0.00000 -0.01316 -0.01454 -2.15330 D9 2.10177 -0.00021 0.00000 -0.00215 -0.00290 2.09887 D10 -2.10177 0.00021 0.00000 0.00215 0.00290 -2.09887 D11 2.04265 -0.00038 0.00000 -0.01101 -0.01163 2.03102 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.13876 0.00059 0.00000 0.01316 0.01454 2.15330 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04265 0.00038 0.00000 0.01101 0.01163 -2.03102 D16 1.33715 -0.00712 0.00000 -0.10478 -0.10486 1.23229 D17 -0.37844 -0.00332 0.00000 -0.07409 -0.07407 -0.45251 D18 -3.13170 -0.00326 0.00000 -0.05364 -0.05383 3.09766 D19 -1.47289 -0.00461 0.00000 -0.06647 -0.06645 -1.53934 D20 3.09471 -0.00082 0.00000 -0.03578 -0.03566 3.05905 D21 0.34145 -0.00075 0.00000 -0.01533 -0.01542 0.32603 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.14474 0.00050 0.00000 0.01260 0.01354 2.15828 D24 -2.10636 0.00053 0.00000 0.00560 0.00659 -2.09977 D25 2.10636 -0.00053 0.00000 -0.00560 -0.00659 2.09977 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 -2.14474 -0.00050 0.00000 -0.01260 -0.01354 -2.15828 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 3.13170 0.00326 0.00000 0.05364 0.05383 -3.09766 D34 -0.34145 0.00075 0.00000 0.01533 0.01542 -0.32603 D35 0.37844 0.00332 0.00000 0.07409 0.07407 0.45251 D36 -3.09471 0.00082 0.00000 0.03578 0.03566 -3.05905 D37 1.34454 -0.00688 0.00000 -0.10731 -0.10737 1.23717 D38 3.13758 -0.00140 0.00000 -0.03558 -0.03591 3.10166 D39 -0.37833 -0.00444 0.00000 -0.10133 -0.10124 -0.47957 D40 -1.46597 -0.00440 0.00000 -0.06935 -0.06934 -1.53530 D41 0.32707 0.00108 0.00000 0.00238 0.00212 0.32919 D42 3.09435 -0.00196 0.00000 -0.06337 -0.06321 3.03114 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.002555 0.000300 NO Maximum Displacement 0.188276 0.001800 NO RMS Displacement 0.057921 0.001200 NO Predicted change in Energy=-6.583102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612182 0.316811 -1.525963 2 6 0 -2.102896 0.903973 -0.384424 3 6 0 -1.185324 0.249999 0.402369 4 6 0 0.582440 0.312615 -0.919138 5 6 0 0.057450 0.980496 -1.999410 6 6 0 -0.866276 0.378653 -2.831131 7 1 0 -2.663994 -0.754185 -1.586618 8 1 0 -3.300084 0.852218 -2.151170 9 1 0 -2.158542 1.977184 -0.307144 10 1 0 -1.157020 -0.823396 0.405442 11 1 0 -0.763715 0.727371 1.265487 12 1 0 1.269050 0.799374 -0.254124 13 1 0 0.626146 -0.760234 -0.927579 14 1 0 0.098468 2.057130 -1.994391 15 1 0 -1.295786 0.923212 -3.649500 16 1 0 -0.861162 -0.690327 -2.934341 --------------------------------------------------------------------- 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 3.251748 2.801188 2.208006 0.000000 5 C 2.791337 2.698357 2.801188 1.374287 0.000000 6 C 2.180705 2.791337 3.251748 2.399761 1.381029 7 H 1.073963 2.123580 2.674121 3.481800 3.253578 8 H 1.072731 2.134789 3.369783 4.108901 3.363409 9 H 2.109063 1.077427 2.105642 3.264706 2.961042 10 H 2.673555 2.121880 1.073772 2.463890 3.242263 11 H 3.373068 2.132323 1.072665 2.599374 3.376083 12 H 4.112712 3.376083 2.599374 1.072665 2.132323 13 H 3.464803 3.242264 2.463890 1.073772 2.121880 14 H 3.255112 2.961041 3.264706 2.105642 1.077427 15 H 2.570998 3.363409 4.108901 3.369783 2.134790 16 H 2.462504 3.253578 3.481800 2.674121 2.123580 6 7 8 9 10 6 C 0.000000 7 H 2.462504 0.000000 8 H 2.570998 1.817652 0.000000 9 H 3.255112 3.058253 2.443174 0.000000 10 H 3.464802 2.498813 3.733185 3.058442 0.000000 11 H 4.112712 3.733708 4.257029 2.445555 1.816382 12 H 3.373068 4.433726 4.947581 3.624697 2.992361 13 H 2.673555 3.355502 4.417290 3.953843 2.227244 14 H 2.109063 3.962445 3.609231 2.819093 3.953843 15 H 1.072731 2.990174 2.503446 3.609231 4.417290 16 H 1.073963 2.251808 2.990174 3.962445 3.355501 11 12 13 14 15 11 H 0.000000 12 H 2.539003 0.000000 13 H 2.992361 1.816382 0.000000 14 H 3.624697 2.445555 3.058442 0.000000 15 H 4.947581 4.257029 3.733185 2.443174 0.000000 16 H 4.433726 3.733708 2.498813 3.058253 1.817652 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 1.090352 1.200601 0.189433 2 6 0 1.349178 -0.001579 -0.439068 3 6 0 1.104003 -1.199122 0.188983 4 6 0 -1.104003 -1.199121 0.188983 5 6 0 -1.349178 -0.001579 -0.439068 6 6 0 -1.090352 1.200601 0.189433 7 1 0 1.125904 1.250331 1.261655 8 1 0 1.251723 2.127938 -0.325114 9 1 0 1.409547 -0.000168 -1.514802 10 1 0 1.113622 -1.248452 1.261578 11 1 0 1.269501 -2.129051 -0.319400 12 1 0 -1.269502 -2.129050 -0.319400 13 1 0 -1.113622 -1.248452 1.261578 14 1 0 -1.409546 -0.000167 -1.514802 15 1 0 -1.251723 2.127938 -0.325114 16 1 0 -1.125904 1.250331 1.261655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341829 3.7508628 2.3997305 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 229.0326977291 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.600104574 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 0.007770946 0.003370330 -0.007067606 2 6 -0.004214248 -0.005785147 0.004943697 3 6 0.002448322 0.003768954 -0.001825636 4 6 -0.002611086 0.003589745 0.001956582 5 6 0.006188750 -0.005416669 -0.002833171 6 6 -0.009117444 0.002772133 0.005557463 7 1 -0.002482826 0.000230407 0.001110899 8 1 -0.001296610 -0.000378650 0.000801618 9 1 -0.003156940 -0.001696466 0.002569516 10 1 -0.002139747 0.000191552 0.001726569 11 1 -0.000336044 0.000178331 0.000287991 12 1 0.000362648 0.000203082 -0.000234322 13 1 0.002249303 0.000347017 -0.001554506 14 1 0.003429700 -0.001463156 -0.002354388 15 1 0.001151030 -0.000291951 -0.001028135 16 1 0.001754247 0.000380490 -0.002056569 ------------------------------------------------------------------- Cartesian Forces: Max 0.009117444 RMS 0.003279275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004504416 RMS 0.001552199 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 --- -0.23197 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 0.34445 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 R10 R5 R13 1 0.57856 -0.56758 -0.16944 -0.16944 0.16770 R1 D33 D18 D34 D21 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 -0.23197 2 R2 -0.57811 -0.56758 0.00000 0.00590 3 R3 0.00319 -0.00472 0.00000 0.01501 4 R4 0.00429 -0.00504 -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 -0.00282 -0.00218 0.00000 0.05144 9 R9 -0.00390 -0.00600 0.00009 0.05177 10 R10 -0.05329 -0.16944 0.00000 0.06021 11 R11 -0.00390 -0.00600 0.00000 0.06263 12 R12 -0.00282 -0.00218 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 0.00429 -0.00504 0.00084 0.06827 16 R16 0.00319 -0.00472 0.00000 0.07976 17 A1 0.10788 0.11043 0.00036 0.08119 18 A2 -0.01121 -0.02141 0.00000 0.08173 19 A3 -0.03648 -0.02860 -0.00043 0.08205 20 A4 0.00309 0.01733 0.00000 0.08645 21 A5 0.04148 0.00695 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 0.00809 0.01763 0.00000 0.18811 28 A12 0.03555 0.02593 0.00437 0.31457 29 A13 0.00108 -0.00055 -0.00007 0.34425 30 A14 -0.03968 -0.03313 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 -0.03968 -0.03313 0.00000 0.34441 34 A18 0.00108 -0.00055 0.00000 0.34441 35 A19 0.03555 0.02593 -0.00035 0.34445 36 A20 0.00809 0.01763 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 0.04148 0.00695 -0.00739 0.51169 43 A27 0.00309 0.01733 0.000001000.00000 44 A28 -0.03648 -0.02860 0.000001000.00000 45 A29 -0.01121 -0.02141 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 0.00299 0.02866 0.000001000.00000 50 D4 0.00634 0.02032 0.000001000.00000 51 D5 -0.17079 -0.12321 0.000001000.00000 52 D6 -0.16744 -0.13155 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00805 -0.00587 0.000001000.00000 55 D9 0.00535 -0.00134 0.000001000.00000 56 D10 -0.00535 0.00134 0.000001000.00000 57 D11 -0.01340 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00805 0.00587 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 0.00773 -0.00585 0.000001000.00000 64 D18 -0.16575 -0.14654 0.000001000.00000 65 D19 -0.05525 -0.04978 0.000001000.00000 66 D20 0.00760 -0.00043 0.000001000.00000 67 D21 -0.16588 -0.14111 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00934 -0.01068 0.000001000.00000 70 D24 0.00444 -0.00752 0.000001000.00000 71 D25 -0.00444 0.00752 0.000001000.00000 72 D26 -0.01378 -0.00316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00934 0.01068 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 0.16575 0.14654 0.000001000.00000 80 D34 0.16588 0.14111 0.000001000.00000 81 D35 -0.00773 0.00585 0.000001000.00000 82 D36 -0.00760 0.00043 0.000001000.00000 83 D37 0.06162 0.05146 0.000001000.00000 84 D38 0.17079 0.12321 0.000001000.00000 85 D39 -0.00299 -0.02866 0.000001000.00000 86 D40 0.05827 0.05979 0.000001000.00000 87 D41 0.16744 0.13155 0.000001000.00000 88 D42 -0.00634 -0.02032 0.000001000.00000 RFO step: Lambda0=7.578118411D-05 Lambda=-3.87488239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03797983 RMS(Int)= 0.00140226 Iteration 2 RMS(Cart)= 0.00187339 RMS(Int)= 0.00052584 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052584 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 4.12093 -0.00025 0.00000 -0.11275 -0.11271 4.00822 R3 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R4 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 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 -0.14999 -0.15003 4.02250 R8 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R9 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R10 2.59703 -0.00108 0.00000 0.01134 0.01133 2.60836 R11 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R12 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 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 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R16 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 A1 1.75933 0.00169 0.00000 0.04031 0.03973 1.79906 A2 2.08112 -0.00036 0.00000 -0.00919 -0.00996 2.07116 A3 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A4 1.60391 -0.00079 0.00000 0.00343 0.00377 1.60767 A5 1.72180 0.00187 0.00000 0.03118 0.03136 1.75316 A6 2.01958 -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 2.08856 -0.00048 0.00000 -0.01316 -0.01388 2.07468 A12 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A13 1.57975 -0.00071 0.00000 -0.00215 -0.00166 1.57809 A14 1.72570 0.00178 0.00000 0.02852 0.02869 1.75440 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 1.72570 0.00178 0.00000 0.02852 0.02869 1.75440 A18 1.57975 -0.00071 0.00000 -0.00215 -0.00166 1.57809 A19 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A20 2.08856 -0.00048 0.00000 -0.01316 -0.01388 2.07468 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 1.75933 0.00169 0.00000 0.04031 0.03973 1.79906 A26 1.72180 0.00187 0.00000 0.03118 0.03136 1.75316 A27 1.60391 -0.00079 0.00000 0.00343 0.00377 1.60767 A28 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A29 2.08112 -0.00036 0.00000 -0.00919 -0.00996 2.07116 A30 2.01958 -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 0.47957 0.00327 0.00000 0.11027 0.10999 0.58956 D4 -3.03114 0.00216 0.00000 0.09062 0.09022 -2.94092 D5 -3.10166 0.00011 0.00000 0.02286 0.02333 -3.07834 D6 -0.32919 -0.00101 0.00000 0.00321 0.00356 -0.32563 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.15330 -0.00050 0.00000 -0.01395 -0.01459 -2.16789 D9 2.09887 -0.00030 0.00000 -0.00260 -0.00282 2.09605 D10 -2.09887 0.00030 0.00000 0.00260 0.00282 -2.09605 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 2.15330 0.00050 0.00000 0.01395 0.01459 2.16789 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 -0.45251 -0.00328 0.00000 -0.10329 -0.10298 -0.55548 D18 3.09766 -0.00101 0.00000 -0.01683 -0.01732 3.08034 D19 -1.53934 -0.00260 0.00000 -0.06121 -0.06131 -1.60065 D20 3.05905 -0.00221 0.00000 -0.08351 -0.08308 2.97598 D21 0.32603 0.00007 0.00000 0.00294 0.00259 0.32862 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.15828 0.00047 0.00000 0.01604 0.01683 2.17511 D24 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D25 2.09977 -0.00054 0.00000 -0.00842 -0.00870 2.09108 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 -2.15828 -0.00047 0.00000 -0.01604 -0.01683 -2.17511 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 0.06131 1.60065 D33 -3.09766 0.00101 0.00000 0.01683 0.01732 -3.08034 D34 -0.32603 -0.00007 0.00000 -0.00294 -0.00258 -0.32862 D35 0.45251 0.00328 0.00000 0.10329 0.10298 0.55548 D36 -3.05905 0.00221 0.00000 0.08351 0.08308 -2.97598 D37 1.23717 -0.00330 0.00000 -0.08482 -0.08494 1.15223 D38 3.10166 -0.00011 0.00000 -0.02286 -0.02333 3.07834 D39 -0.47957 -0.00327 0.00000 -0.11027 -0.10999 -0.58956 D40 -1.53530 -0.00219 0.00000 -0.06517 -0.06517 -1.60047 D41 0.32919 0.00101 0.00000 -0.00321 -0.00356 0.32563 D42 3.03114 -0.00216 0.00000 -0.09062 -0.09022 2.94092 Item Value Threshold Converged? Maximum Force 0.004504 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.159488 0.001800 NO RMS Displacement 0.037857 0.001200 NO Predicted change in Energy=-2.216558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588871 0.324088 -1.544264 2 6 0 -2.122505 0.889219 -0.370471 3 6 0 -1.151892 0.258226 0.381156 4 6 0 0.552310 0.318591 -0.892836 5 6 0 0.077021 0.967129 -2.014746 6 6 0 -0.890718 0.384238 -2.813734 7 1 0 -2.650916 -0.745885 -1.611803 8 1 0 -3.301289 0.855391 -2.146748 9 1 0 -2.242939 1.952617 -0.246431 10 1 0 -1.118111 -0.814285 0.388609 11 1 0 -0.756485 0.730985 1.259897 12 1 0 1.261489 0.802465 -0.248658 13 1 0 0.598630 -0.753476 -0.894756 14 1 0 0.181565 2.038496 -2.058890 15 1 0 -1.291352 0.926585 -3.649294 16 1 0 -0.889362 -0.683489 -2.928667 --------------------------------------------------------------------- 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 2.128615 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 1.073896 2.119832 2.688344 3.451185 3.246293 8 H 1.073689 2.132096 3.371470 4.087869 3.382733 9 H 2.110959 1.077361 2.110736 3.301711 3.079015 10 H 2.682355 2.118239 1.073069 2.390778 3.221474 11 H 3.374392 2.132873 1.073328 2.552895 3.387297 12 H 4.090564 3.387297 2.552895 1.073328 2.132873 13 H 3.426831 3.221474 2.390778 1.073069 2.118239 14 H 3.298386 3.079015 3.301711 2.110736 1.077361 15 H 2.545134 3.382734 4.087869 3.371470 2.132096 16 H 2.412491 3.246293 3.451185 2.688344 2.119832 6 7 8 9 10 6 C 0.000000 7 H 2.412491 0.000000 8 H 2.545134 1.809209 0.000000 9 H 3.298387 3.051655 2.436230 0.000000 10 H 3.426830 2.521074 3.739267 3.053565 0.000000 11 H 4.090564 3.743884 4.254025 2.443553 1.810463 12 H 3.374392 4.422947 4.942114 3.688343 2.946606 13 H 2.682355 3.327726 4.400603 3.977157 2.144277 14 H 2.110959 3.996950 3.679365 3.028300 3.977156 15 H 1.073689 2.965963 2.510490 3.679366 4.400603 16 H 1.073896 2.200249 2.965963 3.996951 3.327726 11 12 13 14 15 11 H 0.000000 12 H 2.520529 0.000000 13 H 2.946606 1.810463 0.000000 14 H 3.688342 2.443553 3.053565 0.000000 15 H 4.942114 4.254025 3.739267 2.436230 0.000000 16 H 4.422947 3.743884 2.521074 3.051655 1.809209 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 1.373647 -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 -1.373647 -0.001146 -0.425096 6 6 0 -1.060530 1.201920 0.182563 7 1 0 1.100125 1.263633 1.253953 8 1 0 1.255245 2.125499 -0.329196 9 1 0 1.514150 0.001080 -1.493253 10 1 0 1.072138 -1.257286 1.253636 11 1 0 1.260265 -2.128518 -0.322225 12 1 0 -1.260265 -2.128518 -0.322225 13 1 0 -1.072139 -1.257286 1.253636 14 1 0 -1.514150 0.001080 -1.493253 15 1 0 -1.255245 2.125499 -0.329196 16 1 0 -1.100125 1.263633 1.253953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469777 3.8169059 2.4159908 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 229.6672606794 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602331625 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 0.001384281 0.001885140 -0.001632832 2 6 -0.000650821 -0.002869753 0.001885130 3 6 -0.002044642 0.002613525 0.000270077 4 6 0.000716674 0.002711345 -0.001794160 5 6 0.002120434 -0.002771600 -0.000186548 6 6 -0.002040746 0.001763823 0.000927581 7 1 -0.000858007 -0.000272346 0.000296425 8 1 -0.000564220 -0.000004139 0.000430234 9 1 -0.000907822 -0.001273037 0.001078050 10 1 -0.001826601 -0.000555767 0.001741228 11 1 -0.000358568 0.000269992 0.000287261 12 1 0.000364145 0.000295592 -0.000253009 13 1 0.002208984 -0.000412821 -0.001275610 14 1 0.001346940 -0.001193167 -0.000607520 15 1 0.000571591 0.000036095 -0.000418850 16 1 0.000538378 -0.000222883 -0.000747459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869753 RMS 0.001344786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005707783 RMS 0.000973608 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 R10 R5 R13 1 0.58109 -0.56912 0.16807 0.16807 -0.16756 R1 D33 D18 D34 D21 1 -0.16756 -0.14559 0.14558 -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 0.00305 0.00475 0.00000 0.01416 4 R4 0.00414 0.00495 -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 -0.00297 0.00230 -0.00072 0.04940 9 R9 -0.00405 0.00596 0.00000 0.05234 10 R10 -0.05325 0.16807 0.00144 0.06210 11 R11 -0.00405 0.00596 0.00000 0.06247 12 R12 -0.00297 0.00230 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 0.00414 0.00495 0.00230 0.06910 16 R16 0.00305 0.00475 0.00000 0.07881 17 A1 0.10926 -0.11323 0.00049 0.08178 18 A2 -0.01494 0.02542 -0.00105 0.08230 19 A3 -0.04327 0.03495 0.00000 0.08265 20 A4 0.00172 -0.01705 0.00000 0.08661 21 A5 0.04229 -0.01038 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 0.01201 -0.01979 0.00000 0.19133 28 A12 0.04261 -0.02972 0.00286 0.31232 29 A13 -0.00085 0.00181 0.00071 0.34426 30 A14 -0.04128 0.03367 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 -0.04128 0.03367 0.00000 0.34441 34 A18 -0.00085 0.00181 0.00000 0.34441 35 A19 0.04261 -0.02972 0.00050 0.34446 36 A20 0.01201 -0.01979 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 0.04229 -0.01038 -0.00575 0.50883 43 A27 0.00171 -0.01705 0.000001000.00000 44 A28 -0.04327 0.03495 0.000001000.00000 45 A29 -0.01494 0.02542 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 0.00439 -0.03587 0.000001000.00000 50 D4 0.00632 -0.02639 0.000001000.00000 51 D5 -0.16653 0.11916 0.000001000.00000 52 D6 -0.16461 0.12864 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01141 0.00908 0.000001000.00000 55 D9 0.00430 0.00146 0.000001000.00000 56 D10 -0.00430 -0.00146 0.000001000.00000 57 D11 -0.01571 0.00762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01141 -0.00908 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 0.00596 0.01366 0.000001000.00000 64 D18 -0.16574 0.14558 0.000001000.00000 65 D19 -0.05491 0.05230 0.000001000.00000 66 D20 0.00710 0.00742 0.000001000.00000 67 D21 -0.16459 0.13935 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01245 0.01309 0.000001000.00000 70 D24 0.00322 0.00836 0.000001000.00000 71 D25 -0.00322 -0.00836 0.000001000.00000 72 D26 -0.01567 0.00473 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01245 -0.01309 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 0.16574 -0.14559 0.000001000.00000 80 D34 0.16459 -0.13935 0.000001000.00000 81 D35 -0.00596 -0.01366 0.000001000.00000 82 D36 -0.00710 -0.00742 0.000001000.00000 83 D37 0.05771 -0.04334 0.000001000.00000 84 D38 0.16653 -0.11916 0.000001000.00000 85 D39 -0.00440 0.03587 0.000001000.00000 86 D40 0.05578 -0.05282 0.000001000.00000 87 D41 0.16461 -0.12864 0.000001000.00000 88 D42 -0.00632 0.02639 0.000001000.00000 RFO step: Lambda0=4.681390466D-05 Lambda=-5.28712007D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01042135 RMS(Int)= 0.00014885 Iteration 2 RMS(Cart)= 0.00012351 RMS(Int)= 0.00009993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009993 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 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R4 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 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 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R9 2.02830 0.00022 0.00000 0.00105 0.00105 2.02934 R10 2.60836 -0.00151 0.00000 0.00416 0.00415 2.61251 R11 2.02830 0.00022 0.00000 0.00105 0.00105 2.02934 R12 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 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 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R16 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 A1 1.79906 0.00038 0.00000 0.00541 0.00538 1.80445 A2 2.07116 -0.00006 0.00000 -0.00092 -0.00098 2.07018 A3 2.09156 -0.00038 0.00000 -0.00392 -0.00396 2.08759 A4 1.60767 -0.00007 0.00000 0.00753 0.00753 1.61520 A5 1.75316 0.00070 0.00000 0.00487 0.00490 1.75805 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 2.07468 -0.00033 0.00000 -0.00591 -0.00629 2.06839 A12 2.09847 -0.00031 0.00000 -0.00774 -0.00797 2.09050 A13 1.57809 0.00089 0.00000 0.02411 0.02414 1.60224 A14 1.75440 0.00101 0.00000 0.01055 0.01064 1.76503 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 1.75440 0.00101 0.00000 0.01055 0.01064 1.76503 A18 1.57809 0.00089 0.00000 0.02411 0.02414 1.60224 A19 2.09847 -0.00031 0.00000 -0.00774 -0.00797 2.09050 A20 2.07468 -0.00033 0.00000 -0.00591 -0.00629 2.06839 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 1.75316 0.00070 0.00000 0.00487 0.00490 1.75805 A27 1.60767 -0.00007 0.00000 0.00753 0.00753 1.61520 A28 2.09156 -0.00038 0.00000 -0.00392 -0.00396 2.08759 A29 2.07116 -0.00006 0.00000 -0.00092 -0.00098 2.07018 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 0.58956 0.00103 0.00000 0.02800 0.02799 0.61756 D4 -2.94092 0.00061 0.00000 0.02476 0.02473 -2.91618 D5 -3.07834 -0.00006 0.00000 0.00814 0.00817 -3.07016 D6 -0.32563 -0.00047 0.00000 0.00490 0.00491 -0.32072 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16789 -0.00002 0.00000 0.00026 0.00026 -2.16763 D9 2.09605 -0.00002 0.00000 0.00218 0.00219 2.09824 D10 -2.09605 0.00002 0.00000 -0.00218 -0.00219 -2.09824 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 2.16789 0.00002 0.00000 -0.00026 -0.00026 2.16763 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 1.13676 D17 -0.55548 -0.00203 0.00000 -0.04627 -0.04618 -0.60166 D18 3.08034 -0.00031 0.00000 0.00167 0.00156 3.08190 D19 -1.60065 -0.00089 0.00000 -0.01142 -0.01144 -1.61209 D20 2.97598 -0.00169 0.00000 -0.04342 -0.04331 2.93267 D21 0.32862 0.00004 0.00000 0.00453 0.00443 0.33305 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17511 -0.00003 0.00000 -0.00072 -0.00079 2.17432 D24 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D25 2.09108 -0.00014 0.00000 0.00163 0.00168 2.09276 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 -2.17511 0.00003 0.00000 0.00072 0.00079 -2.17432 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 -1.13676 D32 1.60065 0.00089 0.00000 0.01142 0.01144 1.61209 D33 -3.08034 0.00031 0.00000 -0.00167 -0.00156 -3.08190 D34 -0.32862 -0.00004 0.00000 -0.00453 -0.00443 -0.33305 D35 0.55548 0.00203 0.00000 0.04627 0.04618 0.60166 D36 -2.97598 0.00169 0.00000 0.04342 0.04331 -2.93267 D37 1.15223 -0.00091 0.00000 -0.01616 -0.01617 1.13606 D38 3.07834 0.00006 0.00000 -0.00814 -0.00817 3.07016 D39 -0.58956 -0.00103 0.00000 -0.02800 -0.02799 -0.61756 D40 -1.60047 -0.00049 0.00000 -0.01291 -0.01291 -1.61338 D41 0.32563 0.00047 0.00000 -0.00490 -0.00491 0.32072 D42 2.94092 -0.00061 0.00000 -0.02476 -0.02473 2.91618 Item Value Threshold Converged? Maximum Force 0.005708 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.039825 0.001800 NO RMS Displacement 0.010444 0.001200 NO Predicted change in Energy=-2.435622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589470 0.324973 -1.544870 2 6 0 -2.128563 0.884394 -0.366700 3 6 0 -1.146783 0.258986 0.379106 4 6 0 0.548871 0.319048 -0.888495 5 6 0 0.082563 0.962714 -2.019646 6 6 0 -0.891170 0.385128 -2.814449 7 1 0 -2.661853 -0.745067 -1.612693 8 1 0 -3.304586 0.859515 -2.142042 9 1 0 -2.260056 1.944991 -0.233382 10 1 0 -1.130011 -0.814566 0.407085 11 1 0 -0.762798 0.735321 1.261649 12 1 0 1.264752 0.807139 -0.254064 13 1 0 0.619704 -0.752589 -0.900930 14 1 0 0.199244 2.032102 -2.071853 15 1 0 -1.286100 0.931013 -3.650979 16 1 0 -0.887168 -0.682205 -2.939374 --------------------------------------------------------------------- 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 2.761783 2.785774 1.382481 0.000000 6 C 2.121243 2.787810 3.206251 2.405698 1.383283 7 H 1.074627 2.119443 2.696446 3.459125 3.257905 8 H 1.074124 2.129668 3.372378 4.088107 3.390930 9 H 2.110207 1.077001 2.111192 3.311032 3.105394 10 H 2.690482 2.117148 1.074048 2.404632 3.243160 11 H 3.373672 2.130506 1.073882 2.552818 3.396063 12 H 4.093127 3.396063 2.552818 1.073882 2.130506 13 H 3.445953 3.243160 2.404632 1.074048 2.117148 14 H 3.311937 3.105394 3.311032 2.111192 1.077001 15 H 2.549854 3.390930 4.088107 3.372378 2.129668 16 H 2.420099 3.257905 3.459125 2.696446 2.119443 6 7 8 9 10 6 C 0.000000 7 H 2.420099 0.000000 8 H 2.549854 1.807761 0.000000 9 H 3.311937 3.049647 2.431519 0.000000 10 H 3.445953 2.535916 3.745580 3.049976 0.000000 11 H 4.093127 3.749639 4.249849 2.437252 1.807561 12 H 3.373672 4.435475 4.944295 3.703971 2.966806 13 H 2.690482 3.357868 4.420327 4.001947 2.185463 14 H 2.110207 4.013648 3.695499 3.071762 4.001947 15 H 1.074124 2.975996 2.521169 3.695499 4.420327 16 H 1.074627 2.216650 2.975996 4.013648 3.357868 11 12 13 14 15 11 H 0.000000 12 H 2.532490 0.000000 13 H 2.966806 1.807561 0.000000 14 H 3.703971 2.437252 3.049976 0.000000 15 H 4.944295 4.249849 3.745580 2.431519 0.000000 16 H 4.435475 3.749639 2.535916 3.049647 1.807761 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 1.060622 1.202770 0.181216 2 6 0 1.380891 -0.000587 -0.421138 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 -1.060622 1.202770 0.181216 7 1 0 1.108325 1.270728 1.252631 8 1 0 1.260584 2.123889 -0.333854 9 1 0 1.535881 0.000939 -1.486927 10 1 0 1.092732 -1.265140 1.252236 11 1 0 1.266245 -2.125953 -0.327691 12 1 0 -1.266245 -2.125953 -0.327691 13 1 0 -1.092732 -1.265140 1.252236 14 1 0 -1.535881 0.000939 -1.486928 15 1 0 -1.260584 2.123889 -0.333854 16 1 0 -1.108325 1.270728 1.252631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458448 3.8058241 2.4079297 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 229.4529853670 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602613852 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 -0.001252706 0.001376236 0.000824825 2 6 -0.000116058 -0.001867709 -0.000491406 3 6 -0.001556519 0.001116231 0.001250422 4 6 0.001586540 0.001227573 -0.001099193 5 6 -0.000353403 -0.001876122 -0.000313983 6 6 0.001081205 0.001458909 -0.000919904 7 1 0.000568719 0.000047195 -0.000437486 8 1 -0.000148295 -0.000005477 0.000184282 9 1 -0.000340382 -0.000759182 0.000487259 10 1 -0.000123046 -0.000289172 0.000359499 11 1 0.000120014 0.000280982 -0.000048146 12 1 -0.000092737 0.000273446 0.000110899 13 1 0.000392351 -0.000270916 -0.000025791 14 1 0.000597419 -0.000725962 -0.000213804 15 1 0.000218668 0.000007524 -0.000090043 16 1 -0.000581770 0.000006444 0.000422569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876122 RMS 0.000789134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209306 RMS 0.000537303 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 R13 R1 R10 1 0.58553 -0.56517 -0.16792 -0.16792 0.16772 R5 D33 D18 D34 D21 1 0.16772 -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 0.00296 0.00462 0.00000 0.01400 4 R4 0.00404 0.00488 -0.00082 0.01433 5 R5 -0.05330 0.16772 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 -0.00306 0.00256 -0.00076 0.04848 9 R9 -0.00415 0.00605 0.00000 0.05296 10 R10 -0.05330 0.16772 0.00013 0.06145 11 R11 -0.00415 0.00605 0.00000 0.06224 12 R12 -0.00306 0.00256 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 0.00404 0.00488 0.00035 0.07146 16 R16 0.00296 0.00462 0.00000 0.07875 17 A1 0.11029 -0.11403 -0.00014 0.08176 18 A2 -0.01608 0.02702 0.00000 0.08253 19 A3 -0.04445 0.03629 -0.00058 0.08301 20 A4 0.00058 -0.01882 0.00000 0.08633 21 A5 0.04266 -0.01092 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 0.01522 -0.02123 0.00000 0.19189 28 A12 0.04498 -0.03089 0.00226 0.31015 29 A13 -0.00189 -0.00022 0.00044 0.34419 30 A14 -0.04239 0.03382 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 -0.04239 0.03382 0.00000 0.34441 34 A18 -0.00189 -0.00022 0.00000 0.34441 35 A19 0.04498 -0.03089 -0.00001 0.34445 36 A20 0.01522 -0.02123 -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 0.04266 -0.01092 -0.00357 0.50436 43 A27 0.00058 -0.01882 0.000001000.00000 44 A28 -0.04445 0.03629 0.000001000.00000 45 A29 -0.01608 0.02702 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 0.00583 -0.03950 0.000001000.00000 50 D4 0.00679 -0.02990 0.000001000.00000 51 D5 -0.16451 0.11802 0.000001000.00000 52 D6 -0.16356 0.12763 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01199 0.00920 0.000001000.00000 55 D9 0.00432 0.00090 0.000001000.00000 56 D10 -0.00432 -0.00090 0.000001000.00000 57 D11 -0.01631 0.00829 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01199 -0.00920 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 0.00417 0.01784 0.000001000.00000 64 D18 -0.16616 0.14398 0.000001000.00000 65 D19 -0.05548 0.05247 0.000001000.00000 66 D20 0.00622 0.01155 0.000001000.00000 67 D21 -0.16411 0.13769 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01248 0.01328 0.000001000.00000 70 D24 0.00368 0.00800 0.000001000.00000 71 D25 -0.00368 -0.00800 0.000001000.00000 72 D26 -0.01616 0.00528 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01248 -0.01328 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 0.16616 -0.14398 0.000001000.00000 80 D34 0.16411 -0.13769 0.000001000.00000 81 D35 -0.00417 -0.01784 0.000001000.00000 82 D36 -0.00622 -0.01156 0.000001000.00000 83 D37 0.05538 -0.04189 0.000001000.00000 84 D38 0.16451 -0.11802 0.000001000.00000 85 D39 -0.00584 0.03951 0.000001000.00000 86 D40 0.05442 -0.05149 0.000001000.00000 87 D41 0.16356 -0.12763 0.000001000.00000 88 D42 -0.00679 0.02990 0.000001000.00000 RFO step: Lambda0=5.771183105D-07 Lambda=-1.23493506D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748510 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 -0.00052 -0.00052 2.61350 R2 4.00857 0.00135 0.00000 -0.00464 -0.00464 4.00393 R3 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R4 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 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 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R9 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R10 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R11 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R12 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R13 2.61403 -0.00047 0.00000 -0.00052 -0.00052 2.61350 R14 2.03524 -0.00065 0.00000 -0.00061 -0.00061 2.03462 R15 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R16 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 A1 1.80445 0.00006 0.00000 0.00332 0.00328 1.80773 A2 2.07018 0.00021 0.00000 0.00108 0.00109 2.07127 A3 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A4 1.61520 -0.00086 0.00000 -0.00899 -0.00898 1.60622 A5 1.75805 0.00052 0.00000 0.00396 0.00397 1.76202 A6 1.99940 0.00006 0.00000 -0.00024 -0.00024 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 2.06839 0.00012 0.00000 0.00108 0.00105 2.06944 A12 2.09050 -0.00013 0.00000 -0.00415 -0.00416 2.08633 A13 1.60224 -0.00027 0.00000 0.00524 0.00524 1.60747 A14 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 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 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A18 1.60224 -0.00027 0.00000 0.00524 0.00524 1.60747 A19 2.09050 -0.00013 0.00000 -0.00415 -0.00416 2.08633 A20 2.06839 0.00012 0.00000 0.00108 0.00105 2.06944 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 1.75805 0.00052 0.00000 0.00396 0.00397 1.76202 A27 1.61520 -0.00086 0.00000 -0.00899 -0.00898 1.60622 A28 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A29 2.07018 0.00021 0.00000 0.00108 0.00109 2.07127 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 0.61756 -0.00014 0.00000 0.00280 0.00280 0.62036 D4 -2.91618 -0.00034 0.00000 0.00319 0.00318 -2.91300 D5 -3.07016 0.00014 0.00000 0.00400 0.00401 -3.06615 D6 -0.32072 -0.00006 0.00000 0.00439 0.00440 -0.31632 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16763 -0.00009 0.00000 -0.00272 -0.00273 -2.17036 D9 2.09824 -0.00003 0.00000 -0.00095 -0.00095 2.09728 D10 -2.09824 0.00003 0.00000 0.00095 0.00095 -2.09728 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 2.16763 0.00009 0.00000 0.00272 0.00273 2.17037 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 1.13676 -0.00087 0.00000 -0.01052 -0.01054 1.12623 D17 -0.60166 -0.00051 0.00000 -0.01978 -0.01979 -0.62145 D18 3.08190 -0.00047 0.00000 -0.00788 -0.00790 3.07400 D19 -1.61209 -0.00071 0.00000 -0.01144 -0.01144 -1.62353 D20 2.93267 -0.00035 0.00000 -0.02070 -0.02069 2.91198 D21 0.33305 -0.00031 0.00000 -0.00879 -0.00880 0.32425 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17432 -0.00001 0.00000 -0.00227 -0.00227 2.17205 D24 -2.09276 -0.00002 0.00000 -0.00346 -0.00346 -2.09622 D25 2.09276 0.00002 0.00000 0.00346 0.00346 2.09622 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 -2.17432 0.00001 0.00000 0.00227 0.00227 -2.17205 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 -1.13676 0.00087 0.00000 0.01052 0.01054 -1.12623 D32 1.61209 0.00071 0.00000 0.01144 0.01144 1.62353 D33 -3.08190 0.00047 0.00000 0.00788 0.00790 -3.07400 D34 -0.33305 0.00031 0.00000 0.00879 0.00880 -0.32425 D35 0.60166 0.00051 0.00000 0.01978 0.01979 0.62145 D36 -2.93267 0.00035 0.00000 0.02070 0.02069 -2.91198 D37 1.13606 -0.00077 0.00000 -0.01114 -0.01115 1.12491 D38 3.07016 -0.00014 0.00000 -0.00400 -0.00401 3.06615 D39 -0.61756 0.00014 0.00000 -0.00280 -0.00280 -0.62036 D40 -1.61338 -0.00057 0.00000 -0.01153 -0.01153 -1.62491 D41 0.32072 0.00006 0.00000 -0.00439 -0.00440 0.31632 D42 2.91618 0.00034 0.00000 -0.00319 -0.00318 2.91300 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.024944 0.001800 NO RMS Displacement 0.007490 0.001200 NO Predicted change in Energy=-6.182783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590081 0.326909 -1.547645 2 6 0 -2.131370 0.878998 -0.365492 3 6 0 -1.143260 0.258801 0.378471 4 6 0 0.547277 0.318682 -0.885305 5 6 0 0.084757 0.957496 -2.022177 6 6 0 -0.893745 0.386995 -2.815756 7 1 0 -2.657646 -0.742789 -1.625120 8 1 0 -3.307363 0.863430 -2.140600 9 1 0 -2.271196 1.937063 -0.223439 10 1 0 -1.126124 -0.815168 0.416354 11 1 0 -0.762259 0.741118 1.259496 12 1 0 1.262274 0.812830 -0.253961 13 1 0 0.627518 -0.753052 -0.894597 14 1 0 0.212274 2.025031 -2.079979 15 1 0 -1.284113 0.935096 -3.653099 16 1 0 -0.900368 -0.680544 -2.938789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383006 0.000000 3 C 2.409949 1.383650 0.000000 4 C 3.206521 2.785554 2.111547 0.000000 5 C 2.788831 2.768029 2.785554 1.383650 0.000000 6 C 2.118790 2.788831 3.206521 2.409949 1.383006 7 H 1.074626 2.119864 2.703872 3.456237 3.251061 8 H 1.074218 2.129369 3.375595 4.090326 3.395490 9 H 2.108982 1.076676 2.109763 3.316778 3.121782 10 H 2.702739 2.119434 1.074773 2.404205 3.248846 11 H 3.375284 2.129334 1.074243 2.548237 3.396121 12 H 4.092722 3.396121 2.548237 1.074243 2.129334 13 H 3.456259 3.248846 2.404205 1.074773 2.119434 14 H 3.319667 3.121782 3.316778 2.109763 1.076676 15 H 2.551152 3.395490 4.090326 3.375595 2.129369 16 H 2.409434 3.251061 3.456237 2.703872 2.119864 6 7 8 9 10 6 C 0.000000 7 H 2.409434 0.000000 8 H 2.551152 1.807703 0.000000 9 H 3.319667 3.048879 2.429370 0.000000 10 H 3.456259 2.553118 3.756795 3.048820 0.000000 11 H 4.092722 3.757058 4.248902 2.430282 1.807018 12 H 3.375284 4.434613 4.944042 3.708132 2.967177 13 H 2.702739 3.365423 4.432699 4.011199 2.190367 14 H 2.108982 4.012999 3.706864 3.101952 4.011199 15 H 1.074218 2.968937 2.527118 3.706864 4.432700 16 H 1.074626 2.194909 2.968937 4.012999 3.365423 11 12 13 14 15 11 H 0.000000 12 H 2.528721 0.000000 13 H 2.967177 1.807018 0.000000 14 H 3.708132 2.430282 3.048820 0.000000 15 H 4.944042 4.248902 3.756795 2.429370 0.000000 16 H 4.434613 3.757058 2.553118 3.048879 1.807703 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 -0.416622 3 6 0 1.055774 -1.205005 0.179124 4 6 0 -1.055774 -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 1.097454 1.277015 1.250927 8 1 0 1.263559 2.124390 -0.337203 9 1 0 1.550976 0.000098 -1.480275 10 1 0 1.095183 -1.276102 1.250818 11 1 0 1.264361 -2.124512 -0.335654 12 1 0 -1.264361 -2.124512 -0.335654 13 1 0 -1.095184 -1.276102 1.250818 14 1 0 -1.550976 0.000098 -1.480275 15 1 0 -1.263559 2.124390 -0.337203 16 1 0 -1.097455 1.277016 1.250927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390191 3.8090991 2.4036868 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 229.3876633397 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602692046 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 -0.001769567 0.000840802 0.002303461 2 6 -0.000355457 -0.001212511 -0.001155267 3 6 -0.000972686 0.000213345 0.001042625 4 6 0.001263776 0.000292567 -0.000629260 5 6 -0.000951861 -0.001233635 -0.000709421 6 6 0.002668306 0.000997999 -0.001014105 7 1 0.000345688 0.000125576 -0.000185230 8 1 -0.000025016 0.000014925 0.000191381 9 1 -0.000160435 -0.000339631 0.000142707 10 1 0.000052064 0.000162707 -0.000060642 11 1 -0.000059689 0.000090464 -0.000077402 12 1 -0.000061454 0.000090402 -0.000076083 13 1 -0.000080185 0.000158022 0.000038223 14 1 0.000197425 -0.000326956 -0.000124816 15 1 0.000189785 0.000022534 0.000030804 16 1 -0.000280693 0.000103389 0.000283024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668306 RMS 0.000779242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301516 RMS 0.000409587 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 R13 R1 R10 1 0.58179 -0.57382 -0.17044 -0.17044 0.16920 R5 D33 D18 D6 D41 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 0.00295 0.00423 0.00000 0.01392 4 R4 0.00403 0.00479 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 -0.00307 0.00301 -0.00061 0.04504 9 R9 -0.00416 0.00641 0.00000 0.05295 10 R10 -0.05323 0.16920 -0.00020 0.06098 11 R11 -0.00416 0.00641 0.00000 0.06223 12 R12 -0.00307 0.00301 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 0.00403 0.00479 -0.00005 0.07200 16 R16 0.00295 0.00423 0.00000 0.07866 17 A1 0.11047 -0.10882 0.00007 0.08198 18 A2 -0.01560 0.02716 0.00000 0.08272 19 A3 -0.04494 0.03524 0.00024 0.08325 20 A4 0.00009 -0.02654 0.00000 0.08654 21 A5 0.04286 -0.00547 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 0.01609 -0.02144 0.00000 0.19254 28 A12 0.04552 -0.03572 0.00141 0.30446 29 A13 -0.00149 0.00508 -0.00013 0.34422 30 A14 -0.04307 0.03625 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 -0.04307 0.03625 0.00000 0.34441 34 A18 -0.00149 0.00508 0.00000 0.34441 35 A19 0.04552 -0.03572 -0.00016 0.34448 36 A20 0.01609 -0.02144 -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 0.04286 -0.00547 -0.00275 0.49371 43 A27 0.00008 -0.02654 0.000001000.00000 44 A28 -0.04494 0.03524 0.000001000.00000 45 A29 -0.01560 0.02716 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 -0.05453 0.05489 0.000001000.00000 48 D2 -0.05374 0.06423 0.000001000.00000 49 D3 0.00630 -0.03247 0.000001000.00000 50 D4 0.00709 -0.02313 0.000001000.00000 51 D5 -0.16406 0.12132 0.000001000.00000 52 D6 -0.16327 0.13066 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01275 0.00690 0.000001000.00000 55 D9 0.00376 0.00068 0.000001000.00000 56 D10 -0.00376 -0.00068 0.000001000.00000 57 D11 -0.01651 0.00623 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01275 -0.00690 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 0.00412 -0.00589 0.000001000.00000 64 D18 -0.16587 0.13408 0.000001000.00000 65 D19 -0.05512 0.03829 0.000001000.00000 66 D20 0.00622 -0.01232 0.000001000.00000 67 D21 -0.16377 0.12765 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01267 0.01160 0.000001000.00000 70 D24 0.00370 0.00485 0.000001000.00000 71 D25 -0.00370 -0.00485 0.000001000.00000 72 D26 -0.01638 0.00675 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01267 -0.01160 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 0.16587 -0.13408 0.000001000.00000 80 D34 0.16377 -0.12765 0.000001000.00000 81 D35 -0.00412 0.00589 0.000001000.00000 82 D36 -0.00622 0.01232 0.000001000.00000 83 D37 0.05453 -0.05489 0.000001000.00000 84 D38 0.16406 -0.12132 0.000001000.00000 85 D39 -0.00630 0.03247 0.000001000.00000 86 D40 0.05373 -0.06423 0.000001000.00000 87 D41 0.16327 -0.13066 0.000001000.00000 88 D42 -0.00709 0.02313 0.000001000.00000 RFO step: Lambda0=5.560015953D-06 Lambda=-6.30689202D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444682 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 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R4 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 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 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R9 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R10 2.61472 -0.00010 0.00000 -0.00016 -0.00016 2.61456 R11 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R12 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 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 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R16 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 A1 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A2 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A3 2.08738 -0.00010 0.00000 -0.00040 -0.00041 2.08698 A4 1.60622 -0.00045 0.00000 -0.00409 -0.00409 1.60213 A5 1.76202 0.00034 0.00000 0.00274 0.00274 1.76476 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 2.06944 0.00004 0.00000 0.00229 0.00228 2.07172 A12 2.08633 -0.00009 0.00000 -0.00229 -0.00229 2.08404 A13 1.60747 -0.00028 0.00000 0.00318 0.00318 1.61065 A14 1.76621 0.00021 0.00000 -0.00379 -0.00379 1.76242 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 1.76621 0.00021 0.00000 -0.00379 -0.00379 1.76242 A18 1.60747 -0.00028 0.00000 0.00318 0.00318 1.61065 A19 2.08633 -0.00009 0.00000 -0.00229 -0.00229 2.08404 A20 2.06944 0.00004 0.00000 0.00229 0.00228 2.07172 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 1.76202 0.00034 0.00000 0.00274 0.00274 1.76476 A27 1.60622 -0.00045 0.00000 -0.00409 -0.00409 1.60213 A28 2.08738 -0.00010 0.00000 -0.00040 -0.00041 2.08698 A29 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 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 0.62036 -0.00010 0.00000 -0.00156 -0.00156 0.61879 D4 -2.91300 -0.00016 0.00000 0.00255 0.00256 -2.91045 D5 -3.06615 0.00006 0.00000 -0.00186 -0.00186 -3.06801 D6 -0.31632 0.00000 0.00000 0.00226 0.00226 -0.31406 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17036 -0.00002 0.00000 -0.00129 -0.00130 -2.17166 D9 2.09728 -0.00003 0.00000 -0.00072 -0.00073 2.09656 D10 -2.09728 0.00003 0.00000 0.00073 0.00073 -2.09656 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 2.17037 0.00002 0.00000 0.00130 0.00130 2.17166 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 -0.62145 -0.00010 0.00000 -0.00777 -0.00777 -0.62922 D18 3.07400 -0.00014 0.00000 -0.00771 -0.00771 3.06629 D19 -1.62353 -0.00032 0.00000 -0.00698 -0.00698 -1.63051 D20 2.91198 -0.00003 0.00000 -0.01217 -0.01217 2.89981 D21 0.32425 -0.00007 0.00000 -0.01211 -0.01211 0.31214 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17205 0.00001 0.00000 -0.00376 -0.00376 2.16829 D24 -2.09622 0.00003 0.00000 -0.00355 -0.00355 -2.09977 D25 2.09622 -0.00003 0.00000 0.00355 0.00355 2.09977 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 -2.17205 -0.00001 0.00000 0.00376 0.00376 -2.16829 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00021 2.01512 D31 -1.12623 0.00039 0.00000 0.00258 0.00258 -1.12364 D32 1.62353 0.00032 0.00000 0.00698 0.00698 1.63051 D33 -3.07400 0.00014 0.00000 0.00771 0.00771 -3.06629 D34 -0.32425 0.00007 0.00000 0.01211 0.01211 -0.31214 D35 0.62145 0.00010 0.00000 0.00777 0.00777 0.62922 D36 -2.91198 0.00003 0.00000 0.01217 0.01217 -2.89981 D37 1.12491 -0.00042 0.00000 -0.00237 -0.00237 1.12255 D38 3.06615 -0.00006 0.00000 0.00186 0.00186 3.06801 D39 -0.62036 0.00010 0.00000 0.00156 0.00156 -0.61879 D40 -1.62491 -0.00035 0.00000 -0.00649 -0.00649 -1.63140 D41 0.31632 0.00000 0.00000 -0.00226 -0.00226 0.31406 D42 2.91300 0.00016 0.00000 -0.00255 -0.00256 2.91045 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.017734 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-2.879563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591833 0.327829 -1.546270 2 6 0 -2.134776 0.877711 -0.363596 3 6 0 -1.145894 0.257471 0.379149 4 6 0 0.548730 0.317497 -0.887682 5 6 0 0.087592 0.956431 -2.024947 6 6 0 -0.891975 0.388041 -2.817014 7 1 0 -2.656224 -0.741549 -1.626845 8 1 0 -3.311004 0.863864 -2.137012 9 1 0 -2.279325 1.934839 -0.216144 10 1 0 -1.129372 -0.816081 0.421919 11 1 0 -0.762428 0.743512 1.256941 12 1 0 1.259763 0.815140 -0.254766 13 1 0 0.633808 -0.753627 -0.896162 14 1 0 0.221658 2.023427 -2.085776 15 1 0 -1.279668 0.935817 -3.655555 16 1 0 -0.902478 -0.679429 -2.937874 --------------------------------------------------------------------- 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 2.791006 2.116652 0.000000 5 C 2.793491 2.775825 2.791006 1.383566 0.000000 6 C 2.123189 2.793491 3.208891 2.408927 1.382024 7 H 1.074341 2.118894 2.702434 3.455383 3.251176 8 H 1.074019 2.128076 3.374386 4.093518 3.401703 9 H 2.109355 1.077105 2.110119 3.326358 3.135498 10 H 2.705751 2.120567 1.074531 2.411655 3.257292 11 H 3.373056 2.127790 1.074151 2.549516 3.396860 12 H 4.091485 3.396860 2.549516 1.074151 2.127790 13 H 3.463661 3.257292 2.411655 1.074531 2.120567 14 H 3.328942 3.135499 3.326358 2.110119 1.077105 15 H 2.557442 3.401703 4.093518 3.374386 2.128076 16 H 2.409367 3.251177 3.455383 2.702434 2.118894 6 7 8 9 10 6 C 0.000000 7 H 2.409367 0.000000 8 H 2.557442 1.807307 0.000000 9 H 3.328942 3.048800 2.429214 0.000000 10 H 3.463661 2.556221 3.758970 3.049111 0.000000 11 H 4.091485 3.756074 4.246014 2.426976 1.806721 12 H 3.373056 4.431799 4.943393 3.712191 2.970985 13 H 2.705751 3.370216 4.440442 4.022017 2.202281 14 H 2.109355 4.017203 3.718456 3.123826 4.022017 15 H 1.074019 2.970543 2.537218 3.718455 4.440442 16 H 1.074341 2.190498 2.970543 4.017203 3.370216 11 12 13 14 15 11 H 0.000000 12 H 2.525796 0.000000 13 H 2.970985 1.806721 0.000000 14 H 3.712191 2.426976 3.049111 0.000000 15 H 4.943393 4.246014 3.758970 2.429214 0.000000 16 H 4.431799 3.756074 2.556221 3.048800 1.807307 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 1.095249 1.276339 1.250383 8 1 0 1.268609 2.123644 -0.336557 9 1 0 1.561913 -0.000157 -1.478714 10 1 0 1.101141 -1.279876 1.250221 11 1 0 1.262898 -2.122365 -0.339837 12 1 0 -1.262898 -2.122365 -0.339837 13 1 0 -1.101140 -1.279876 1.250221 14 1 0 -1.561913 -0.000157 -1.478714 15 1 0 -1.268609 2.123644 -0.336557 16 1 0 -1.095249 1.276339 1.250383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430297 3.7926917 2.3975683 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 229.2489087431 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602722946 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 -0.002257247 0.000678251 0.001847777 2 6 0.000218206 -0.000693314 -0.001108859 3 6 -0.000162326 0.000650167 0.001174748 4 6 0.001142065 0.000696367 0.000199639 5 6 -0.001092720 -0.000739744 -0.000128870 6 6 0.002376496 0.000842385 -0.001616214 7 1 0.000351053 -0.000055576 -0.000207368 8 1 -0.000018776 0.000075444 -0.000081144 9 1 0.000095512 -0.000607784 -0.000155526 10 1 0.000321289 -0.000011504 -0.000477290 11 1 -0.000151501 -0.000092494 0.000206592 12 1 0.000244907 -0.000078452 -0.000089747 13 1 -0.000547482 -0.000042277 0.000172168 14 1 -0.000148385 -0.000616424 0.000026799 15 1 -0.000075895 0.000073420 -0.000038446 16 1 -0.000295194 -0.000078467 0.000275742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376496 RMS 0.000751290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702620 RMS 0.000357535 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 R13 R1 R10 1 0.60682 -0.54919 -0.17430 -0.17430 0.17104 R5 D41 D6 D38 D5 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 -0.17430 0.00162 -0.23454 2 R2 -0.58347 0.60682 0.00000 0.00585 3 R3 0.00298 0.00313 0.00031 0.01324 4 R4 0.00406 0.00427 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 -0.00304 0.00294 0.00000 0.04137 9 R9 -0.00413 0.00668 0.00000 0.05296 10 R10 -0.05316 0.17104 0.00000 0.06221 11 R11 -0.00413 0.00668 -0.00011 0.06253 12 R12 -0.00304 0.00294 0.00000 0.06446 13 R13 0.05305 -0.17430 0.00005 0.06633 14 R14 -0.00002 -0.02166 0.00000 0.06649 15 R15 0.00406 0.00427 0.00021 0.07373 16 R16 0.00298 0.00313 0.00000 0.07867 17 A1 0.11018 -0.10421 -0.00005 0.08209 18 A2 -0.01543 0.02887 0.00000 0.08277 19 A3 -0.04522 0.03532 -0.00034 0.08318 20 A4 0.00038 -0.04691 0.00000 0.08658 21 A5 0.04288 0.00543 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 -0.00676 -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 0.01636 -0.01225 0.00000 0.19256 28 A12 0.04525 -0.04587 0.00164 0.29421 29 A13 -0.00089 0.02097 0.00006 0.34423 30 A14 -0.04329 0.02282 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 -0.04329 0.02282 0.00000 0.34441 34 A18 -0.00089 0.02097 0.00000 0.34441 35 A19 0.04525 -0.04587 -0.00001 0.34448 36 A20 0.01636 -0.01225 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 -0.00676 -0.02560 0.00000 0.40683 41 A25 0.11018 -0.10421 0.00002 0.41513 42 A26 0.04288 0.00543 -0.00150 0.47589 43 A27 0.00038 -0.04691 0.000001000.00000 44 A28 -0.04522 0.03532 0.000001000.00000 45 A29 -0.01543 0.02887 0.000001000.00000 46 A30 -0.02152 0.01300 0.000001000.00000 47 D1 -0.05517 0.06705 0.000001000.00000 48 D2 -0.05405 0.09398 0.000001000.00000 49 D3 0.00582 -0.04115 0.000001000.00000 50 D4 0.00694 -0.01422 0.000001000.00000 51 D5 -0.16448 0.11667 0.000001000.00000 52 D6 -0.16336 0.14361 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01299 0.00079 0.000001000.00000 55 D9 0.00353 -0.00235 0.000001000.00000 56 D10 -0.00353 0.00235 0.000001000.00000 57 D11 -0.01652 0.00314 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01299 -0.00079 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 0.00473 -0.04339 0.000001000.00000 64 D18 -0.16532 0.10241 0.000001000.00000 65 D19 -0.05478 0.00682 0.000001000.00000 66 D20 0.00647 -0.06880 0.000001000.00000 67 D21 -0.16357 0.07700 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01253 -0.00428 0.000001000.00000 70 D24 0.00390 -0.01091 0.000001000.00000 71 D25 -0.00390 0.01091 0.000001000.00000 72 D26 -0.01644 0.00663 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01253 0.00428 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 0.16532 -0.10241 0.000001000.00000 80 D34 0.16358 -0.07700 0.000001000.00000 81 D35 -0.00473 0.04339 0.000001000.00000 82 D36 -0.00647 0.06880 0.000001000.00000 83 D37 0.05516 -0.06705 0.000001000.00000 84 D38 0.16448 -0.11667 0.000001000.00000 85 D39 -0.00582 0.04115 0.000001000.00000 86 D40 0.05404 -0.09398 0.000001000.00000 87 D41 0.16336 -0.14361 0.000001000.00000 88 D42 -0.00695 0.01422 0.000001000.00000 RFO step: Lambda0=1.117330855D-05 Lambda=-4.07236403D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209406 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 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R4 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 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 4.01249 R8 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R9 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R10 2.61456 0.00032 0.00000 -0.00091 -0.00091 2.61365 R11 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R12 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 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 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 R16 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 A1 1.80916 -0.00031 0.00000 -0.00175 -0.00175 1.80742 A2 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A3 2.08698 0.00006 0.00000 0.00126 0.00125 2.08823 A4 1.60213 -0.00031 0.00000 -0.00307 -0.00307 1.59905 A5 1.76476 0.00026 0.00000 0.00061 0.00061 1.76537 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 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A12 2.08404 0.00005 0.00000 0.00132 0.00130 2.08535 A13 1.61065 -0.00038 0.00000 -0.00165 -0.00165 1.60900 A14 1.76242 0.00029 0.00000 -0.00271 -0.00272 1.75970 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 1.76242 0.00029 0.00000 -0.00271 -0.00272 1.75970 A18 1.61065 -0.00038 0.00000 -0.00165 -0.00165 1.60900 A19 2.08404 0.00005 0.00000 0.00132 0.00130 2.08535 A20 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 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 1.76476 0.00026 0.00000 0.00062 0.00061 1.76537 A27 1.60213 -0.00031 0.00000 -0.00307 -0.00307 1.59905 A28 2.08698 0.00006 0.00000 0.00126 0.00125 2.08823 A29 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 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 0.00444 1.63584 D3 0.61879 -0.00024 0.00000 -0.00836 -0.00836 0.61043 D4 -2.91045 -0.00020 0.00000 -0.00015 -0.00015 -2.91059 D5 -3.06801 0.00015 0.00000 -0.00392 -0.00392 -3.07193 D6 -0.31406 0.00018 0.00000 0.00429 0.00430 -0.30977 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17166 -0.00005 0.00000 -0.00094 -0.00094 -2.17261 D9 2.09656 -0.00004 0.00000 -0.00087 -0.00087 2.09569 D10 -2.09656 0.00004 0.00000 0.00087 0.00087 -2.09569 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 2.17166 0.00005 0.00000 0.00094 0.00094 2.17261 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 -0.62922 0.00034 0.00000 0.00636 0.00637 -0.62285 D18 3.06629 0.00012 0.00000 -0.00249 -0.00249 3.06381 D19 -1.63051 -0.00021 0.00000 -0.00555 -0.00555 -1.63606 D20 2.89981 0.00031 0.00000 -0.00200 -0.00200 2.89781 D21 0.31214 0.00009 0.00000 -0.01085 -0.01085 0.30129 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16829 0.00013 0.00000 -0.00117 -0.00117 2.16712 D24 -2.09977 0.00013 0.00000 -0.00064 -0.00064 -2.10041 D25 2.09977 -0.00013 0.00000 0.00064 0.00064 2.10041 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 -2.16829 -0.00013 0.00000 0.00117 0.00117 -2.16712 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 -3.06629 -0.00012 0.00000 0.00248 0.00249 -3.06381 D34 -0.31214 -0.00009 0.00000 0.01085 0.01085 -0.30129 D35 0.62922 -0.00034 0.00000 -0.00636 -0.00637 0.62285 D36 -2.89981 -0.00031 0.00000 0.00200 0.00200 -2.89781 D37 1.12255 -0.00028 0.00000 0.00378 0.00378 1.12632 D38 3.06801 -0.00015 0.00000 0.00392 0.00392 3.07193 D39 -0.61879 0.00024 0.00000 0.00836 0.00836 -0.61043 D40 -1.63140 -0.00031 0.00000 -0.00443 -0.00444 -1.63584 D41 0.31406 -0.00018 0.00000 -0.00429 -0.00430 0.30977 D42 2.91045 0.00020 0.00000 0.00015 0.00015 2.91059 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.006593 0.001800 NO RMS Displacement 0.002096 0.001200 NO Predicted change in Energy=-1.480389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.593269 0.328251 -1.547212 2 6 0 -2.133399 0.876921 -0.364590 3 6 0 -1.147889 0.257042 0.382028 4 6 0 0.552071 0.317256 -0.888792 5 6 0 0.086287 0.955545 -2.023936 6 6 0 -0.892492 0.388496 -2.818643 7 1 0 -2.655347 -0.741110 -1.630207 8 1 0 -3.312818 0.864636 -2.137334 9 1 0 -2.280056 1.932969 -0.214722 10 1 0 -1.129081 -0.816425 0.424897 11 1 0 -0.762415 0.745195 1.257835 12 1 0 1.260540 0.816850 -0.254443 13 1 0 0.636596 -0.753883 -0.895050 14 1 0 0.223313 2.021641 -2.086137 15 1 0 -1.279500 0.936659 -3.657359 16 1 0 -0.905967 -0.679145 -2.937972 --------------------------------------------------------------------- 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 2.792805 2.123316 0.000000 5 C 2.792989 2.772475 2.792805 1.383083 0.000000 6 C 2.124338 2.792989 3.213535 2.411673 1.382430 7 H 1.074373 2.119491 2.705149 3.457943 3.248111 8 H 1.074106 2.129273 3.376874 4.098274 3.402211 9 H 2.109206 1.076664 2.108707 3.329541 3.134995 10 H 2.709861 2.121171 1.074487 2.416047 3.257880 11 H 3.375523 2.128194 1.074207 2.553235 3.396257 12 H 4.094121 3.396257 2.553235 1.074207 2.128194 13 H 3.468192 3.257879 2.416047 1.074487 2.121171 14 H 3.330337 3.134995 3.329541 2.108707 1.076664 15 H 2.559076 3.402211 4.098274 3.376874 2.129273 16 H 2.407498 3.248111 3.457944 2.705149 2.119491 6 7 8 9 10 6 C 0.000000 7 H 2.407499 0.000000 8 H 2.559076 1.807724 0.000000 9 H 3.330336 3.048793 2.429891 0.000000 10 H 3.468193 2.560980 3.762938 3.048446 0.000000 11 H 4.094121 3.759399 4.248058 2.425379 1.807453 12 H 3.375523 4.433299 4.946025 3.712563 2.973109 13 H 2.709861 3.373056 4.445306 4.023541 2.205399 14 H 2.109206 4.015887 3.720955 3.126806 4.023541 15 H 1.074106 2.969379 2.539694 3.720954 4.445306 16 H 1.074373 2.185045 2.969379 4.015887 3.373057 11 12 13 14 15 11 H 0.000000 12 H 2.526750 0.000000 13 H 2.973109 1.807453 0.000000 14 H 3.712562 2.425379 3.048446 0.000000 15 H 4.946025 4.248058 3.762939 2.429891 0.000000 16 H 4.433300 3.759399 2.560980 3.048793 1.807724 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 1.092522 1.278275 1.250069 8 1 0 1.269847 2.124952 -0.337244 9 1 0 1.563403 -0.000840 -1.477069 10 1 0 1.102700 -1.282685 1.250137 11 1 0 1.263375 -2.123098 -0.341960 12 1 0 -1.263375 -2.123098 -0.341960 13 1 0 -1.102699 -1.282685 1.250138 14 1 0 -1.563403 -0.000841 -1.477068 15 1 0 -1.269847 2.124952 -0.337244 16 1 0 -1.092523 1.278275 1.250068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358541 3.7905477 2.3941475 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 229.1573341539 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602740492 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 -0.001163517 0.000428521 0.001526650 2 6 -0.000409637 -0.000964619 -0.000077189 3 6 -0.000613555 0.000717140 0.000553884 4 6 0.000671257 0.000762645 -0.000406590 5 6 0.000085336 -0.000947080 -0.000447210 6 6 0.001771682 0.000532487 -0.000667584 7 1 0.000054278 0.000003150 -0.000015247 8 1 0.000042521 0.000087488 0.000101880 9 1 0.000197256 -0.000217654 -0.000318733 10 1 0.000394632 0.000014419 -0.000543523 11 1 -0.000359789 -0.000134249 0.000161100 12 1 0.000261936 -0.000112226 -0.000303676 13 1 -0.000632814 -0.000021975 0.000224554 14 1 -0.000351202 -0.000237081 0.000091269 15 1 0.000081677 0.000088870 0.000072606 16 1 -0.000030060 0.000000163 0.000047807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771682 RMS 0.000540275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582447 RMS 0.000298458 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 R13 R1 R10 1 0.64540 -0.50240 -0.17488 -0.17488 0.16988 R5 D41 D6 A25 A1 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 0.00303 0.00245 0.00048 0.00818 4 R4 0.00411 0.00375 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 -0.00300 0.00239 0.00000 0.04115 9 R9 -0.00408 0.00642 0.00000 0.05289 10 R10 -0.05308 0.16988 0.00000 0.06233 11 R11 -0.00408 0.00642 0.00007 0.06248 12 R12 -0.00300 0.00239 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 0.00411 0.00375 -0.00011 0.07365 16 R16 0.00303 0.00245 0.00000 0.07866 17 A1 0.10965 -0.11700 -0.00017 0.08199 18 A2 -0.01508 0.03182 0.00000 0.08273 19 A3 -0.04505 0.04159 0.00029 0.08338 20 A4 0.00077 -0.05819 0.00000 0.08659 21 A5 0.04293 -0.00011 0.00008 0.09716 22 A6 -0.02131 0.01855 0.00009 0.10054 23 A7 0.00009 0.06006 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 -0.00094 0.17058 27 A11 0.01587 -0.00238 0.00000 0.19256 28 A12 0.04467 -0.04234 0.00108 0.28355 29 A13 -0.00018 0.01883 -0.00003 0.34424 30 A14 -0.04326 0.00495 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 -0.04326 0.00495 0.00000 0.34441 34 A18 -0.00018 0.01883 0.00000 0.34441 35 A19 0.04467 -0.04234 0.00004 0.34451 36 A20 0.01587 -0.00238 -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 0.04293 -0.00011 -0.00193 0.47169 43 A27 0.00077 -0.05819 0.000001000.00000 44 A28 -0.04505 0.04159 0.000001000.00000 45 A29 -0.01508 0.03182 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 0.09112 0.000001000.00000 49 D3 0.00514 -0.08714 0.000001000.00000 50 D4 0.00673 -0.03704 0.000001000.00000 51 D5 -0.16530 0.10372 0.000001000.00000 52 D6 -0.16371 0.15382 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01295 0.00142 0.000001000.00000 55 D9 0.00339 -0.00414 0.000001000.00000 56 D10 -0.00339 0.00414 0.000001000.00000 57 D11 -0.01633 0.00555 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01295 -0.00141 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 0.05732 0.000001000.00000 63 D17 0.00572 -0.01074 0.000001000.00000 64 D18 -0.16468 0.09719 0.000001000.00000 65 D19 -0.05408 0.00829 0.000001000.00000 66 D20 0.00693 -0.05977 0.000001000.00000 67 D21 -0.16346 0.04815 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01248 -0.01411 0.000001000.00000 70 D24 0.00390 -0.01752 0.000001000.00000 71 D25 -0.00390 0.01752 0.000001000.00000 72 D26 -0.01637 0.00340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01248 0.01411 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 0.16468 -0.09719 0.000001000.00000 80 D34 0.16346 -0.04815 0.000001000.00000 81 D35 -0.00572 0.01074 0.000001000.00000 82 D36 -0.00693 0.05977 0.000001000.00000 83 D37 0.05602 -0.04102 0.000001000.00000 84 D38 0.16530 -0.10372 0.000001000.00000 85 D39 -0.00514 0.08714 0.000001000.00000 86 D40 0.05443 -0.09112 0.000001000.00000 87 D41 0.16371 -0.15382 0.000001000.00000 88 D42 -0.00673 0.03704 0.000001000.00000 RFO step: Lambda0=3.935764027D-06 Lambda=-5.97493557D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428114 RMS(Int)= 0.00002593 Iteration 2 RMS(Cart)= 0.00001856 RMS(Int)= 0.00002006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002006 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 0.01903 0.01904 4.03345 R3 2.03027 -0.00001 0.00000 -0.00011 -0.00011 2.03016 R4 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 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 4.01249 0.00074 0.00000 0.03303 0.03303 4.04552 R8 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03012 R9 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R10 2.61365 -0.00041 0.00000 -0.00389 -0.00389 2.60976 R11 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R12 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03012 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 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R16 2.03027 -0.00001 0.00000 -0.00011 -0.00011 2.03016 A1 1.80742 -0.00001 0.00000 -0.00181 -0.00181 1.80561 A2 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A3 2.08823 -0.00009 0.00000 0.00017 0.00017 2.08840 A4 1.59905 -0.00019 0.00000 -0.00331 -0.00332 1.59574 A5 1.76537 0.00020 0.00000 -0.00029 -0.00030 1.76508 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 0.00177 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 2.07347 0.00003 0.00000 0.00490 0.00484 2.07831 A12 2.08535 -0.00007 0.00000 0.00095 0.00089 2.08624 A13 1.60900 -0.00052 0.00000 -0.00891 -0.00890 1.60010 A14 1.75970 0.00031 0.00000 -0.00581 -0.00581 1.75389 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 1.75970 0.00031 0.00000 -0.00581 -0.00581 1.75389 A18 1.60900 -0.00052 0.00000 -0.00891 -0.00890 1.60010 A19 2.08535 -0.00007 0.00000 0.00095 0.00089 2.08624 A20 2.07347 0.00003 0.00000 0.00490 0.00484 2.07831 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 0.00177 0.00175 2.05398 A25 1.80742 -0.00001 0.00000 -0.00181 -0.00181 1.80561 A26 1.76537 0.00020 0.00000 -0.00029 -0.00030 1.76508 A27 1.59905 -0.00019 0.00000 -0.00331 -0.00332 1.59574 A28 2.08823 -0.00009 0.00000 0.00017 0.00017 2.08840 A29 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 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 0.61043 0.00013 0.00000 -0.01172 -0.01172 0.59871 D4 -2.91059 -0.00003 0.00000 0.00215 0.00215 -2.90844 D5 -3.07193 0.00015 0.00000 -0.00540 -0.00540 -3.07733 D6 -0.30977 0.00000 0.00000 0.00847 0.00847 -0.30130 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17261 0.00002 0.00000 0.00067 0.00067 -2.17193 D9 2.09569 -0.00002 0.00000 -0.00045 -0.00045 2.09525 D10 -2.09569 0.00002 0.00000 0.00045 0.00045 -2.09524 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 2.17261 -0.00002 0.00000 -0.00067 -0.00067 2.17194 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 -0.62285 0.00026 0.00000 0.01724 0.01726 -0.60559 D18 3.06381 0.00015 0.00000 -0.00413 -0.00414 3.05966 D19 -1.63606 -0.00011 0.00000 -0.00802 -0.00803 -1.64409 D20 2.89781 0.00043 0.00000 0.00354 0.00356 2.90137 D21 0.30129 0.00032 0.00000 -0.01783 -0.01785 0.28344 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16712 0.00010 0.00000 -0.00312 -0.00313 2.16400 D24 -2.10041 0.00011 0.00000 -0.00162 -0.00162 -2.10203 D25 2.10041 -0.00011 0.00000 0.00162 0.00163 2.10204 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 -2.16712 -0.00010 0.00000 0.00312 0.00313 -2.16399 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 0.00801 0.00803 1.64409 D33 -3.06381 -0.00015 0.00000 0.00413 0.00414 -3.05966 D34 -0.30129 -0.00032 0.00000 0.01783 0.01785 -0.28344 D35 0.62285 -0.00026 0.00000 -0.01724 -0.01726 0.60559 D36 -2.89781 -0.00043 0.00000 -0.00354 -0.00356 -2.90137 D37 1.12632 -0.00035 0.00000 0.00697 0.00697 1.13329 D38 3.07193 -0.00015 0.00000 0.00540 0.00540 3.07733 D39 -0.61043 -0.00013 0.00000 0.01172 0.01172 -0.59871 D40 -1.63584 -0.00019 0.00000 -0.00690 -0.00690 -1.64274 D41 0.30977 0.00000 0.00000 -0.00847 -0.00847 0.30130 D42 2.91059 0.00003 0.00000 -0.00215 -0.00215 2.90844 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.014880 0.001800 NO RMS Displacement 0.004285 0.001200 NO Predicted change in Energy=-2.802392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596749 0.328177 -1.543455 2 6 0 -2.135227 0.877963 -0.362947 3 6 0 -1.155763 0.255960 0.386046 4 6 0 0.558190 0.316669 -0.895235 5 6 0 0.088330 0.956724 -2.025187 6 6 0 -0.887907 0.388708 -2.820916 7 1 0 -2.655095 -0.741259 -1.627415 8 1 0 -3.315996 0.864251 -2.133785 9 1 0 -2.286610 1.933010 -0.209597 10 1 0 -1.129457 -0.817378 0.422978 11 1 0 -0.765298 0.745836 1.258251 12 1 0 1.261723 0.817633 -0.257066 13 1 0 0.634904 -0.754884 -0.895988 14 1 0 0.230071 2.022153 -2.090962 15 1 0 -1.275186 0.936543 -3.659410 16 1 0 -0.903356 -0.679208 -2.936946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381617 0.000000 3 C 2.409281 1.381025 0.000000 4 C 3.220864 2.802299 2.140794 0.000000 5 C 2.799427 2.777310 2.802299 1.381025 0.000000 6 C 2.134411 2.799426 3.220865 2.409281 1.381617 7 H 1.074312 2.119203 2.701197 3.461286 3.250808 8 H 1.073863 2.128443 3.374341 4.104043 3.407313 9 H 2.109704 1.076827 2.108578 3.342985 3.144811 10 H 2.707785 2.122130 1.074295 2.423200 3.259441 11 H 3.373160 2.126605 1.073863 2.563846 3.399135 12 H 4.096605 3.399136 2.563846 1.073863 2.126605 13 H 3.469267 3.259440 2.423201 1.074295 2.122130 14 H 3.340694 3.144812 3.342984 2.108578 1.076827 15 H 2.567860 3.407311 4.104043 3.374341 2.128443 16 H 2.413343 3.250809 3.461289 2.701198 2.119203 6 7 8 9 10 6 C 0.000000 7 H 2.413343 0.000000 8 H 2.567860 1.808553 0.000000 9 H 3.340692 3.049213 2.429893 0.000000 10 H 3.469270 2.556848 3.761099 3.050211 0.000000 11 H 4.096605 3.756308 4.245703 2.424530 1.809401 12 H 3.373160 4.432772 4.947702 3.719810 2.975477 13 H 2.707785 3.370350 4.445599 4.028790 2.203757 14 H 2.109704 4.021879 3.730571 3.143432 4.028790 15 H 1.073863 2.974588 2.549052 3.730568 4.445601 16 H 1.074312 2.187993 2.974586 4.021878 3.370356 11 12 13 14 15 11 H 0.000000 12 H 2.531829 0.000000 13 H 2.975478 1.809401 0.000000 14 H 3.719808 2.424530 3.050211 0.000000 15 H 4.947701 4.245702 3.761099 2.429893 0.000000 16 H 4.432774 3.756309 2.556849 3.049213 1.808553 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 1.067205 1.204927 0.178861 2 6 0 1.388655 0.000134 -0.416126 3 6 0 1.070398 -1.204351 0.179826 4 6 0 -1.070396 -1.204353 0.179828 5 6 0 -1.388655 0.000131 -0.416125 6 6 0 -1.067207 1.204926 0.178859 7 1 0 1.093995 1.275473 1.250519 8 1 0 1.274525 2.124018 -0.336378 9 1 0 1.571715 -0.000695 -1.477278 10 1 0 1.101880 -1.281364 1.250895 11 1 0 1.265916 -2.121671 -0.343128 12 1 0 -1.265913 -2.121673 -0.343124 13 1 0 -1.101877 -1.281363 1.250897 14 1 0 -1.571716 -0.000700 -1.477278 15 1 0 -1.274527 2.124015 -0.336382 16 1 0 -1.093998 1.275474 1.250518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416989 3.7624827 2.3853563 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 228.9417707682 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602761911 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 -0.000205628 0.000243809 -0.000859145 2 6 -0.000245134 -0.001028449 0.001077480 3 6 -0.000101150 0.001333590 0.000600329 4 6 0.000543307 0.001356408 0.000118559 5 6 0.001148423 -0.000979079 0.000035706 6 6 -0.000776457 0.000223586 -0.000432418 7 1 -0.000145467 0.000041412 0.000029416 8 1 -0.000113406 -0.000002625 -0.000043056 9 1 0.000520311 -0.000364722 -0.000474217 10 1 0.000196754 0.000132175 -0.000467350 11 1 -0.000394845 -0.000372489 0.000501773 12 1 0.000609111 -0.000336922 -0.000248746 13 1 -0.000509356 0.000107162 0.000060515 14 1 -0.000584634 -0.000403855 0.000351789 15 1 -0.000009155 0.000001047 -0.000121004 16 1 0.000067326 0.000048951 -0.000129631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356408 RMS 0.000530558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083680 RMS 0.000313123 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 R13 R1 R10 1 0.63205 -0.52382 -0.17382 -0.17382 0.17205 R5 D6 D41 A25 A1 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 -0.00055 -0.22615 2 R2 -0.58138 0.63205 0.00000 0.00584 3 R3 0.00310 0.00237 -0.00002 0.01021 4 R4 0.00418 0.00370 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 -0.00293 0.00253 -0.00041 0.04467 9 R9 -0.00401 0.00645 0.00000 0.05272 10 R10 -0.05299 0.17205 0.00000 0.06256 11 R11 -0.00401 0.00645 -0.00009 0.06273 12 R12 -0.00293 0.00253 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 0.00418 0.00370 -0.00013 0.07346 16 R16 0.00310 0.00237 0.00000 0.07867 17 A1 0.10898 -0.11930 -0.00023 0.08204 18 A2 -0.01472 0.03079 0.00000 0.08277 19 A3 -0.04472 0.04242 -0.00012 0.08288 20 A4 0.00152 -0.05228 0.00000 0.08666 21 A5 0.04290 -0.00501 -0.00008 0.09700 22 A6 -0.02106 0.01854 0.00000 0.10056 23 A7 0.00025 0.05475 0.00000 0.14997 24 A8 -0.00691 -0.02394 0.00006 0.15011 25 A9 0.00694 -0.01801 0.00000 0.15911 26 A10 -0.11084 0.07675 -0.00043 0.17266 27 A11 0.01456 -0.00482 0.00000 0.19220 28 A12 0.04348 -0.03835 0.00174 0.28442 29 A13 0.00078 0.01831 -0.00005 0.34424 30 A14 -0.04297 0.00598 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 -0.04297 0.00598 0.00000 0.34441 34 A18 0.00078 0.01831 0.00000 0.34441 35 A19 0.04348 -0.03835 -0.00023 0.34461 36 A20 0.01456 -0.00482 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 -0.01801 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 0.04290 -0.00501 -0.00069 0.47211 43 A27 0.00152 -0.05228 0.000001000.00000 44 A28 -0.04472 0.04242 0.000001000.00000 45 A29 -0.01472 0.03079 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 0.00409 -0.08719 0.000001000.00000 50 D4 0.00634 -0.05226 0.000001000.00000 51 D5 -0.16653 0.10568 0.000001000.00000 52 D6 -0.16428 0.14061 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01273 0.00333 0.000001000.00000 55 D9 0.00333 -0.00307 0.000001000.00000 56 D10 -0.00333 0.00307 0.000001000.00000 57 D11 -0.01606 0.00640 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01273 -0.00333 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 0.00710 -0.00253 0.000001000.00000 64 D18 -0.16392 0.10682 0.000001000.00000 65 D19 -0.05351 0.03031 0.000001000.00000 66 D20 0.00763 -0.03624 0.000001000.00000 67 D21 -0.16339 0.07311 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01240 -0.01021 0.000001000.00000 70 D24 0.00379 -0.01361 0.000001000.00000 71 D25 -0.00379 0.01361 0.000001000.00000 72 D26 -0.01619 0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01240 0.01021 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 0.16392 -0.10682 0.000001000.00000 80 D34 0.16339 -0.07311 0.000001000.00000 81 D35 -0.00710 0.00253 0.000001000.00000 82 D36 -0.00763 0.03624 0.000001000.00000 83 D37 0.05766 -0.03566 0.000001000.00000 84 D38 0.16653 -0.10568 0.000001000.00000 85 D39 -0.00409 0.08719 0.000001000.00000 86 D40 0.05541 -0.07059 0.000001000.00000 87 D41 0.16428 -0.14061 0.000001000.00000 88 D42 -0.00634 0.05226 0.000001000.00000 RFO step: Lambda0=1.361589346D-06 Lambda=-3.56579571D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258439 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 4.03345 -0.00009 0.00000 0.00299 0.00299 4.03644 R3 2.03016 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R4 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 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 2.03012 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R9 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R10 2.60976 -0.00020 0.00000 0.00011 0.00011 2.60987 R11 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R12 2.03012 -0.00014 0.00000 -0.00038 -0.00038 2.02975 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 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R16 2.03016 -0.00004 0.00000 -0.00008 -0.00008 2.03007 A1 1.80561 -0.00012 0.00000 -0.00212 -0.00212 1.80349 A2 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A3 2.08840 0.00002 0.00000 0.00086 0.00086 2.08925 A4 1.59574 0.00003 0.00000 0.00073 0.00073 1.59647 A5 1.76508 0.00015 0.00000 -0.00206 -0.00206 1.76302 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 2.07831 -0.00013 0.00000 -0.00111 -0.00111 2.07719 A12 2.08624 0.00013 0.00000 0.00212 0.00212 2.08836 A13 1.60010 -0.00027 0.00000 -0.00215 -0.00216 1.59795 A14 1.75389 0.00050 0.00000 0.00194 0.00194 1.75583 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 1.75389 0.00050 0.00000 0.00194 0.00194 1.75583 A18 1.60010 -0.00027 0.00000 -0.00215 -0.00216 1.59795 A19 2.08624 0.00013 0.00000 0.00212 0.00212 2.08836 A20 2.07831 -0.00013 0.00000 -0.00111 -0.00111 2.07719 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 1.76508 0.00015 0.00000 -0.00206 -0.00206 1.76302 A27 1.59574 0.00003 0.00000 0.00073 0.00073 1.59647 A28 2.08840 0.00002 0.00000 0.00086 0.00086 2.08925 A29 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 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 0.59871 0.00023 0.00000 -0.00301 -0.00301 0.59570 D4 -2.90844 -0.00002 0.00000 -0.00422 -0.00422 -2.91266 D5 -3.07733 0.00015 0.00000 0.00085 0.00085 -3.07648 D6 -0.30130 -0.00010 0.00000 -0.00035 -0.00035 -0.30166 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17193 -0.00004 0.00000 0.00078 0.00077 -2.17116 D9 2.09525 -0.00001 0.00000 0.00041 0.00041 2.09566 D10 -2.09524 0.00001 0.00000 -0.00041 -0.00041 -2.09566 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 2.17194 0.00004 0.00000 -0.00078 -0.00077 2.17116 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01600 0.00003 0.00000 -0.00036 -0.00036 -2.01636 D16 1.13214 -0.00030 0.00000 0.00282 0.00282 1.13495 D17 -0.60559 0.00018 0.00000 0.00702 0.00701 -0.59857 D18 3.05966 0.00026 0.00000 0.00476 0.00476 3.06443 D19 -1.64409 -0.00006 0.00000 0.00409 0.00409 -1.63999 D20 2.90137 0.00042 0.00000 0.00829 0.00829 2.90966 D21 0.28344 0.00050 0.00000 0.00604 0.00604 0.28948 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16400 0.00028 0.00000 0.00232 0.00232 2.16632 D24 -2.10203 0.00025 0.00000 0.00214 0.00214 -2.09989 D25 2.10204 -0.00025 0.00000 -0.00214 -0.00214 2.09990 D26 -2.01715 0.00003 0.00000 0.00018 0.00018 -2.01697 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16399 -0.00028 0.00000 -0.00232 -0.00232 -2.16631 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 -1.13496 D32 1.64409 0.00006 0.00000 -0.00409 -0.00409 1.63999 D33 -3.05966 -0.00026 0.00000 -0.00476 -0.00476 -3.06443 D34 -0.28344 -0.00050 0.00000 -0.00604 -0.00604 -0.28948 D35 0.60559 -0.00018 0.00000 -0.00702 -0.00701 0.59857 D36 -2.90137 -0.00042 0.00000 -0.00829 -0.00829 -2.90966 D37 1.13329 -0.00027 0.00000 0.00280 0.00280 1.13609 D38 3.07733 -0.00015 0.00000 -0.00085 -0.00085 3.07648 D39 -0.59871 -0.00023 0.00000 0.00301 0.00301 -0.59570 D40 -1.64274 -0.00002 0.00000 0.00400 0.00400 -1.63874 D41 0.30130 0.00010 0.00000 0.00035 0.00035 0.30166 D42 2.90844 0.00002 0.00000 0.00422 0.00422 2.91266 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.011178 0.001800 NO RMS Displacement 0.002585 0.001200 NO Predicted change in Energy=-1.715364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597955 0.327531 -1.543779 2 6 0 -2.133554 0.877718 -0.363954 3 6 0 -1.155555 0.256589 0.387782 4 6 0 0.559767 0.317346 -0.894523 5 6 0 0.086905 0.956370 -2.023876 6 6 0 -0.887848 0.388107 -2.822185 7 1 0 -2.657287 -0.741806 -1.627739 8 1 0 -3.315467 0.864759 -2.135329 9 1 0 -2.281271 1.933410 -0.214179 10 1 0 -1.128072 -0.816597 0.422414 11 1 0 -0.766511 0.745116 1.261476 12 1 0 1.265189 0.817077 -0.257339 13 1 0 0.633937 -0.754187 -0.894794 14 1 0 0.224156 2.022156 -2.087130 15 1 0 -1.276837 0.936974 -3.659324 16 1 0 -0.903024 -0.679666 -2.939157 --------------------------------------------------------------------- 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 2.142505 0.000000 5 C 2.799001 2.773439 2.801695 1.381083 0.000000 6 C 2.135991 2.799001 3.223795 2.411738 1.382159 7 H 1.074267 2.119978 2.704499 3.465378 3.251356 8 H 1.073950 2.129520 3.376563 4.105691 3.405429 9 H 2.108785 1.076447 2.107445 3.338567 3.136537 10 H 2.708413 2.121338 1.074097 2.422591 3.256365 11 H 3.376095 2.128006 1.073944 2.567164 3.400954 12 H 4.101033 3.400955 2.567164 1.073944 2.128006 13 H 3.469354 3.256364 2.422592 1.074097 2.121338 14 H 3.336360 3.136538 3.338565 2.107445 1.076447 15 H 2.567549 3.405428 4.105691 3.376563 2.129520 16 H 2.415433 3.251357 3.465381 2.704500 2.119979 6 7 8 9 10 6 C 0.000000 7 H 2.415434 0.000000 8 H 2.567548 1.808839 0.000000 9 H 3.336358 3.048987 2.429484 0.000000 10 H 3.469358 2.558753 3.762141 3.049207 0.000000 11 H 4.101033 3.759459 4.248502 2.425716 1.809337 12 H 3.376096 4.437784 4.950912 3.718258 2.976349 13 H 2.708413 3.371871 4.444963 4.023040 2.200819 14 H 2.108785 4.019109 3.724355 3.129374 4.023040 15 H 1.073950 2.975111 2.546329 3.724351 4.444966 16 H 1.074267 2.191146 2.975108 4.019109 3.371877 11 12 13 14 15 11 H 0.000000 12 H 2.537672 0.000000 13 H 2.976350 1.809337 0.000000 14 H 3.718255 2.425717 3.049207 0.000000 15 H 4.950910 4.248502 3.762141 2.429483 0.000000 16 H 4.437787 3.759459 2.558754 3.048987 1.808839 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 1.067995 1.206131 0.178914 2 6 0 1.386719 -0.000099 -0.415886 3 6 0 1.071254 -1.205604 0.179620 4 6 0 -1.071251 -1.205606 0.179622 5 6 0 -1.386719 -0.000102 -0.415886 6 6 0 -1.067997 1.206130 0.178912 7 1 0 1.095571 1.277755 1.250436 8 1 0 1.273163 2.124958 -0.337836 9 1 0 1.564687 -0.000724 -1.477519 10 1 0 1.100412 -1.280993 1.250671 11 1 0 1.268838 -2.123540 -0.341638 12 1 0 -1.268835 -2.123543 -0.341634 13 1 0 -1.100408 -1.280993 1.250673 14 1 0 -1.564687 -0.000730 -1.477519 15 1 0 -1.273166 2.124956 -0.337840 16 1 0 -1.095575 1.277757 1.250434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347810 3.7649165 2.3842817 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 228.9024109636 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602784197 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000582771 0.000304165 -0.000513529 2 6 -0.000538116 -0.001098668 0.001100386 3 6 -0.000513959 0.001102261 0.000040175 4 6 0.000133384 0.001125179 -0.000443749 5 6 0.001256170 -0.001035103 -0.000240967 6 6 -0.000670280 0.000259781 0.000423199 7 1 -0.000202845 0.000005389 0.000065611 8 1 -0.000092030 -0.000006439 0.000157772 9 1 0.000277319 -0.000085737 -0.000276677 10 1 0.000123166 -0.000038475 -0.000258329 11 1 -0.000383083 -0.000208941 0.000242849 12 1 0.000350228 -0.000182956 -0.000305352 13 1 -0.000280539 -0.000052775 0.000043477 14 1 -0.000339469 -0.000107581 0.000184406 15 1 0.000177449 0.000003082 -0.000043696 16 1 0.000119835 0.000016818 -0.000175577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256170 RMS 0.000476818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928083 RMS 0.000221053 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 R10 R5 R13 1 0.60016 -0.56520 0.17642 0.17642 -0.17423 R1 D6 D41 A25 A1 1 -0.17423 0.13789 -0.13789 -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 0.60016 0.00000 0.00584 3 R3 0.00308 0.00243 -0.00032 0.01393 4 R4 0.00417 0.00380 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 -0.56520 0.00000 0.04081 8 R8 -0.00294 0.00343 0.00024 0.04118 9 R9 -0.00402 0.00679 0.00000 0.05268 10 R10 -0.05303 0.17642 0.00000 0.06264 11 R11 -0.00402 0.00679 -0.00001 0.06278 12 R12 -0.00294 0.00343 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 0.00417 0.00380 -0.00009 0.07317 16 R16 0.00308 0.00243 0.00000 0.07866 17 A1 0.10912 -0.10838 -0.00015 0.08113 18 A2 -0.01458 0.02714 0.00000 0.08271 19 A3 -0.04437 0.03881 -0.00001 0.08288 20 A4 0.00124 -0.05373 0.00000 0.08664 21 A5 0.04293 0.00592 -0.00004 0.09687 22 A6 -0.02094 0.01440 0.00001 0.10052 23 A7 0.00018 0.04553 0.00000 0.14997 24 A8 -0.00689 -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 0.01427 -0.00269 0.00000 0.19222 28 A12 0.04349 -0.04736 0.00098 0.27467 29 A13 0.00057 0.03140 0.00000 0.34423 30 A14 -0.04288 0.00042 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 -0.04288 0.00042 0.00000 0.34441 34 A18 0.00057 0.03140 0.00000 0.34441 35 A19 0.04349 -0.04737 0.00004 0.34477 36 A20 0.01427 -0.00269 -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 0.04293 0.00592 -0.00123 0.46974 43 A27 0.00124 -0.05373 0.000001000.00000 44 A28 -0.04437 0.03881 0.000001000.00000 45 A29 -0.01458 0.02713 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 0.08744 0.000001000.00000 49 D3 0.00440 -0.06429 0.000001000.00000 50 D4 0.00649 -0.03193 0.000001000.00000 51 D5 -0.16637 0.10553 0.000001000.00000 52 D6 -0.16428 0.13789 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01259 -0.00211 0.000001000.00000 55 D9 0.00339 -0.00535 0.000001000.00000 56 D10 -0.00339 0.00535 0.000001000.00000 57 D11 -0.01599 0.00324 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01260 0.00211 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01599 -0.00324 0.000001000.00000 62 D16 -0.05422 0.04520 0.000001000.00000 63 D17 0.00685 -0.04488 0.000001000.00000 64 D18 -0.16424 0.08586 0.000001000.00000 65 D19 -0.05355 0.01357 0.000001000.00000 66 D20 0.00753 -0.07651 0.000001000.00000 67 D21 -0.16356 0.05422 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01248 -0.01742 0.000001000.00000 70 D24 0.00364 -0.02129 0.000001000.00000 71 D25 -0.00364 0.02128 0.000001000.00000 72 D26 -0.01612 0.00386 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01248 0.01742 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01612 -0.00387 0.000001000.00000 77 D31 0.05423 -0.04520 0.000001000.00000 78 D32 0.05355 -0.01356 0.000001000.00000 79 D33 0.16424 -0.08585 0.000001000.00000 80 D34 0.16356 -0.05422 0.000001000.00000 81 D35 -0.00685 0.04488 0.000001000.00000 82 D36 -0.00753 0.07651 0.000001000.00000 83 D37 0.05721 -0.05508 0.000001000.00000 84 D38 0.16637 -0.10552 0.000001000.00000 85 D39 -0.00440 0.06429 0.000001000.00000 86 D40 0.05511 -0.08744 0.000001000.00000 87 D41 0.16428 -0.13789 0.000001000.00000 88 D42 -0.00650 0.03193 0.000001000.00000 RFO step: Lambda0=3.150016903D-06 Lambda=-2.18230464D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222068 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 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 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R4 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 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 2.02975 0.00003 0.00000 0.00025 0.00025 2.03000 R9 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R11 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R12 2.02975 0.00003 0.00000 0.00025 0.00025 2.03000 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 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R16 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 A1 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A2 2.07317 0.00000 0.00000 0.00120 0.00120 2.07437 A3 2.08925 -0.00013 0.00000 -0.00028 -0.00029 2.08896 A4 1.59647 -0.00005 0.00000 -0.00056 -0.00056 1.59591 A5 1.76302 0.00017 0.00000 -0.00182 -0.00182 1.76120 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 2.07719 -0.00006 0.00000 -0.00079 -0.00080 2.07640 A12 2.08836 -0.00003 0.00000 0.00082 0.00081 2.08917 A13 1.59795 -0.00029 0.00000 -0.00385 -0.00385 1.59410 A14 1.75583 0.00040 0.00000 0.00312 0.00312 1.75895 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 1.75583 0.00040 0.00000 0.00312 0.00312 1.75895 A18 1.59795 -0.00029 0.00000 -0.00385 -0.00385 1.59410 A19 2.08836 -0.00003 0.00000 0.00082 0.00081 2.08917 A20 2.07719 -0.00006 0.00000 -0.00079 -0.00080 2.07640 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 1.76302 0.00017 0.00000 -0.00182 -0.00182 1.76120 A27 1.59647 -0.00005 0.00000 -0.00056 -0.00056 1.59591 A28 2.08925 -0.00013 0.00000 -0.00028 -0.00029 2.08896 A29 2.07317 0.00000 0.00000 0.00120 0.00120 2.07437 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 1.63527 D3 0.59570 0.00035 0.00000 -0.00197 -0.00197 0.59373 D4 -2.91266 0.00008 0.00000 -0.00445 -0.00445 -2.91711 D5 -3.07648 0.00007 0.00000 0.00225 0.00225 -3.07423 D6 -0.30166 -0.00020 0.00000 -0.00023 -0.00023 -0.30189 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17116 0.00001 0.00000 0.00155 0.00155 -2.16961 D9 2.09566 0.00001 0.00000 0.00089 0.00089 2.09655 D10 -2.09566 -0.00001 0.00000 -0.00089 -0.00089 -2.09655 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 2.17116 -0.00001 0.00000 -0.00155 -0.00155 2.16961 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01636 0.00000 0.00000 -0.00066 -0.00066 -2.01702 D16 1.13495 -0.00038 0.00000 0.00148 0.00148 1.13643 D17 -0.59857 -0.00003 0.00000 0.00646 0.00646 -0.59212 D18 3.06443 0.00012 0.00000 0.00557 0.00557 3.06999 D19 -1.63999 -0.00011 0.00000 0.00412 0.00413 -1.63587 D20 2.90966 0.00024 0.00000 0.00910 0.00910 2.91876 D21 0.28948 0.00039 0.00000 0.00821 0.00821 0.29769 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16632 0.00014 0.00000 0.00209 0.00209 2.16841 D24 -2.09989 0.00014 0.00000 0.00197 0.00197 -2.09792 D25 2.09990 -0.00014 0.00000 -0.00197 -0.00197 2.09793 D26 -2.01697 0.00000 0.00000 0.00011 0.00012 -2.01685 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16631 -0.00014 0.00000 -0.00208 -0.00209 -2.16840 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 -1.13496 0.00038 0.00000 -0.00148 -0.00148 -1.13644 D32 1.63999 0.00011 0.00000 -0.00413 -0.00413 1.63587 D33 -3.06443 -0.00012 0.00000 -0.00557 -0.00557 -3.06999 D34 -0.28948 -0.00039 0.00000 -0.00821 -0.00821 -0.29769 D35 0.59857 0.00003 0.00000 -0.00646 -0.00646 0.59212 D36 -2.90966 -0.00024 0.00000 -0.00910 -0.00910 -2.91877 D37 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708 D38 3.07648 -0.00007 0.00000 -0.00225 -0.00225 3.07423 D39 -0.59570 -0.00035 0.00000 0.00197 0.00197 -0.59373 D40 -1.63874 -0.00005 0.00000 0.00347 0.00347 -1.63527 D41 0.30166 0.00020 0.00000 0.00023 0.00023 0.30188 D42 2.91266 -0.00008 0.00000 0.00445 0.00445 2.91711 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.007113 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-9.344154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599616 0.326816 -1.541632 2 6 0 -2.134216 0.877725 -0.363397 3 6 0 -1.156555 0.257329 0.388602 4 6 0 0.560801 0.318157 -0.895223 5 6 0 0.087625 0.956426 -2.024353 6 6 0 -0.885289 0.387542 -2.823193 7 1 0 -2.658616 -0.742523 -1.626149 8 1 0 -3.315436 0.865034 -2.134119 9 1 0 -2.279385 1.934282 -0.216790 10 1 0 -1.126700 -0.816041 0.419496 11 1 0 -0.770009 0.743926 1.264317 12 1 0 1.268953 0.816142 -0.259926 13 1 0 0.630727 -0.753793 -0.894289 14 1 0 0.221084 2.022851 -2.086032 15 1 0 -1.275699 0.937290 -3.658942 16 1 0 -0.901093 -0.680266 -2.940006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381425 0.000000 3 C 2.411029 1.380658 0.000000 4 C 3.225858 2.803404 2.145045 0.000000 5 C 2.801909 2.775166 2.803404 1.380658 0.000000 6 C 2.141262 2.801909 3.225859 2.411029 1.381425 7 H 1.074295 2.120081 2.704647 3.467556 3.253741 8 H 1.073833 2.128591 3.375530 4.105990 3.406057 9 H 2.107535 1.076513 2.106993 3.337483 3.134681 10 H 2.705850 2.120578 1.074229 2.421271 3.254016 11 H 3.375618 2.128008 1.073811 2.572149 3.405296 12 H 4.104636 3.405298 2.572149 1.073811 2.128008 13 H 3.467259 3.254014 2.421271 1.074229 2.120578 14 H 3.336054 3.134681 3.337480 2.106993 1.076513 15 H 2.570688 3.406055 4.105990 3.375529 2.128590 16 H 2.419637 3.253743 3.467561 2.704648 2.120081 6 7 8 9 10 6 C 0.000000 7 H 2.419638 0.000000 8 H 2.570688 1.809333 0.000000 9 H 3.336052 3.048835 2.427519 0.000000 10 H 3.467264 2.556723 3.759990 3.049232 0.000000 11 H 4.104636 3.759144 4.247733 2.426693 1.809543 12 H 3.375618 4.440924 4.952940 3.720591 2.977379 13 H 2.705849 3.369796 4.441845 4.019142 2.195098 14 H 2.107535 4.018888 3.721536 3.123180 4.019142 15 H 1.073833 2.977663 2.547711 3.721530 4.441849 16 H 1.074295 2.195218 2.977660 4.018888 3.369805 11 12 13 14 15 11 H 0.000000 12 H 2.546742 0.000000 13 H 2.977382 1.809543 0.000000 14 H 3.720586 2.426694 3.049232 0.000000 15 H 4.952938 4.247733 3.759990 2.427518 0.000000 16 H 4.440928 3.759145 2.556724 3.048835 1.809333 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 1.070629 1.205632 0.179147 2 6 0 1.387583 -0.000114 -0.415877 3 6 0 1.072525 -1.205396 0.179311 4 6 0 -1.072521 -1.205399 0.179314 5 6 0 -1.387583 -0.000119 -0.415877 6 6 0 -1.070633 1.205629 0.179144 7 1 0 1.097606 1.277883 1.250670 8 1 0 1.273853 2.124041 -0.338870 9 1 0 1.561590 -0.000084 -1.478234 10 1 0 1.097552 -1.278841 1.250734 11 1 0 1.273374 -2.123692 -0.339788 12 1 0 -1.273369 -2.123697 -0.339782 13 1 0 -1.097546 -1.278839 1.250737 14 1 0 -1.561590 -0.000091 -1.478233 15 1 0 -1.273858 2.124037 -0.338877 16 1 0 -1.097612 1.277884 1.250667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369860 3.7574847 2.3819919 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 228.8580963195 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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 0.000543638 0.000213322 -0.000848961 2 6 -0.000349579 -0.000545176 0.000689958 3 6 0.000073466 0.000526815 0.000060271 4 6 0.000013135 0.000524669 0.000105372 5 6 0.000784539 -0.000504998 -0.000157883 6 6 -0.000976587 0.000159475 0.000287494 7 1 -0.000172046 0.000063987 0.000043370 8 1 -0.000163631 -0.000065065 0.000074632 9 1 0.000056622 -0.000171207 -0.000028717 10 1 -0.000079602 0.000073388 0.000018899 11 1 -0.000150635 -0.000104621 0.000171276 12 1 0.000211348 -0.000091776 -0.000099342 13 1 0.000037250 0.000077525 -0.000068425 14 1 -0.000035717 -0.000174476 0.000040313 15 1 0.000120619 -0.000055028 -0.000137883 16 1 0.000087180 0.000073167 -0.000150373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976587 RMS 0.000317828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504734 RMS 0.000153462 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 --- -0.21991 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 0.06681 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 0.24306 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 R10 R5 R13 1 0.62447 -0.54796 -0.18079 -0.18079 0.17265 R1 D6 D41 A25 A1 1 0.17265 -0.11597 0.11597 0.10554 0.10553 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.17265 0.00062 -0.21991 2 R2 -0.58225 -0.54796 0.00000 0.00584 3 R3 0.00305 -0.00249 0.00000 0.01406 4 R4 0.00413 -0.00420 -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 0.62447 -0.00015 0.03788 8 R8 -0.00298 -0.00350 0.00000 0.04074 9 R9 -0.00406 -0.00740 0.00000 0.05261 10 R10 -0.05311 -0.18079 0.00001 0.06237 11 R11 -0.00406 -0.00740 0.00000 0.06274 12 R12 -0.00298 -0.00350 0.00000 0.06411 13 R13 0.05324 0.17265 0.00000 0.06580 14 R14 0.00003 0.01825 -0.00019 0.06681 15 R15 0.00413 -0.00420 -0.00003 0.07283 16 R16 0.00305 -0.00249 0.00000 0.07862 17 A1 0.10956 0.10553 -0.00015 0.07887 18 A2 -0.01438 -0.01986 0.00008 0.08273 19 A3 -0.04407 -0.04016 0.00000 0.08273 20 A4 0.00076 0.04447 0.00000 0.08670 21 A5 0.04291 -0.01159 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 0.01209 0.00048 0.15471 26 A10 -0.11026 -0.09337 0.00000 0.15866 27 A11 0.01401 -0.00033 0.00000 0.19219 28 A12 0.04371 0.05269 0.00088 0.24306 29 A13 0.00008 -0.05286 -0.00002 0.34421 30 A14 -0.04280 0.01668 0.00000 0.34437 31 A15 0.02054 0.01179 0.00000 0.34437 32 A16 -0.11026 -0.09338 -0.00001 0.34440 33 A17 -0.04280 0.01667 0.00000 0.34441 34 A18 0.00008 -0.05286 0.00000 0.34441 35 A19 0.04371 0.05269 -0.00012 0.34485 36 A20 0.01401 -0.00034 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 0.01209 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 0.04291 -0.01158 0.00028 0.45133 43 A27 0.00075 0.04447 0.000001000.00000 44 A28 -0.04407 -0.04016 0.000001000.00000 45 A29 -0.01438 -0.01985 0.000001000.00000 46 A30 -0.02079 -0.01056 0.000001000.00000 47 D1 -0.05643 -0.05561 0.000001000.00000 48 D2 -0.05471 -0.07532 0.000001000.00000 49 D3 0.00507 0.05363 0.000001000.00000 50 D4 0.00679 0.03391 0.000001000.00000 51 D5 -0.16585 -0.09626 0.000001000.00000 52 D6 -0.16412 -0.11597 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.01258 0.00744 0.000001000.00000 55 D9 0.00342 0.00962 0.000001000.00000 56 D10 -0.00342 -0.00959 0.000001000.00000 57 D11 -0.01600 -0.00217 0.000001000.00000 58 D12 0.00000 0.00001 0.000001000.00000 59 D13 0.01258 -0.00741 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.01600 0.00220 0.000001000.00000 62 D16 -0.05504 -0.04530 0.000001000.00000 63 D17 0.00622 0.07346 0.000001000.00000 64 D18 -0.16487 -0.06524 0.000001000.00000 65 D19 -0.05398 -0.02580 0.000001000.00000 66 D20 0.00728 0.09295 0.000001000.00000 67 D21 -0.16381 -0.04574 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.01264 0.02838 0.000001000.00000 70 D24 0.00342 0.03067 0.000001000.00000 71 D25 -0.00342 -0.03064 0.000001000.00000 72 D26 -0.01606 -0.00227 0.000001000.00000 73 D27 0.00000 0.00001 0.000001000.00000 74 D28 0.01264 -0.02836 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.01606 0.00230 0.000001000.00000 77 D31 0.05504 0.04529 0.000001000.00000 78 D32 0.05398 0.02579 0.000001000.00000 79 D33 0.16487 0.06523 0.000001000.00000 80 D34 0.16381 0.04573 0.000001000.00000 81 D35 -0.00622 -0.07347 0.000001000.00000 82 D36 -0.00728 -0.09296 0.000001000.00000 83 D37 0.05643 0.05560 0.000001000.00000 84 D38 0.16585 0.09625 0.000001000.00000 85 D39 -0.00507 -0.05363 0.000001000.00000 86 D40 0.05471 0.07531 0.000001000.00000 87 D41 0.16412 0.11597 0.000001000.00000 88 D42 -0.00679 -0.03392 0.000001000.00000 RFO step: Lambda0=1.737280915D-06 Lambda=-8.57790983D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142175 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 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R4 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 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 2.03000 -0.00007 0.00000 -0.00013 -0.00013 2.02987 R9 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R10 2.60907 -0.00008 0.00000 0.00069 0.00069 2.60975 R11 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R12 2.03000 -0.00007 0.00000 -0.00013 -0.00013 2.02987 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 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R16 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 A1 1.80230 0.00006 0.00000 0.00040 0.00040 1.80270 A2 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 A3 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A4 1.59591 -0.00003 0.00000 -0.00065 -0.00065 1.59526 A5 1.76120 0.00017 0.00000 0.00075 0.00075 1.76195 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 2.07640 -0.00006 0.00000 -0.00070 -0.00070 2.07570 A12 2.08917 0.00001 0.00000 0.00008 0.00008 2.08925 A13 1.59410 -0.00007 0.00000 -0.00032 -0.00032 1.59378 A14 1.75895 0.00025 0.00000 0.00180 0.00180 1.76075 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 1.75895 0.00025 0.00000 0.00180 0.00180 1.76075 A18 1.59410 -0.00007 0.00000 -0.00032 -0.00032 1.59378 A19 2.08917 0.00001 0.00000 0.00008 0.00008 2.08925 A20 2.07640 -0.00006 0.00000 -0.00070 -0.00070 2.07570 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 1.76120 0.00017 0.00000 0.00075 0.00075 1.76195 A27 1.59591 -0.00003 0.00000 -0.00065 -0.00065 1.59526 A28 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A29 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 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 1.63527 0.00008 0.00000 0.00289 0.00289 1.63815 D3 0.59373 0.00023 0.00000 0.00149 0.00149 0.59521 D4 -2.91711 0.00008 0.00000 0.00242 0.00242 -2.91469 D5 -3.07423 0.00000 0.00000 0.00078 0.00078 -3.07345 D6 -0.30189 -0.00015 0.00000 0.00172 0.00172 -0.30017 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.16961 -0.00004 0.00000 -0.00037 -0.00037 -2.16997 D9 2.09655 -0.00001 0.00000 0.00010 0.00010 2.09665 D10 -2.09655 0.00001 0.00000 -0.00010 -0.00010 -2.09664 D11 2.01703 -0.00003 0.00000 -0.00046 -0.00046 2.01657 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.16961 0.00004 0.00000 0.00037 0.00037 2.16998 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.01702 0.00003 0.00000 0.00047 0.00047 -2.01655 D16 1.13643 -0.00027 0.00000 -0.00178 -0.00178 1.13465 D17 -0.59212 -0.00016 0.00000 -0.00162 -0.00162 -0.59373 D18 3.06999 0.00002 0.00000 0.00102 0.00102 3.07101 D19 -1.63587 -0.00014 0.00000 -0.00274 -0.00274 -1.63861 D20 2.91876 -0.00002 0.00000 -0.00258 -0.00257 2.91619 D21 0.29769 0.00016 0.00000 0.00006 0.00006 0.29775 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.16841 0.00010 0.00000 0.00112 0.00112 2.16953 D24 -2.09792 0.00009 0.00000 0.00070 0.00070 -2.09722 D25 2.09793 -0.00009 0.00000 -0.00070 -0.00070 2.09723 D26 -2.01685 0.00001 0.00000 0.00043 0.00043 -2.01643 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.16840 -0.00010 0.00000 -0.00112 -0.00112 -2.16952 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.01686 -0.00001 0.00000 -0.00042 -0.00042 2.01644 D31 -1.13644 0.00027 0.00000 0.00178 0.00178 -1.13466 D32 1.63587 0.00014 0.00000 0.00274 0.00274 1.63860 D33 -3.06999 -0.00002 0.00000 -0.00102 -0.00102 -3.07101 D34 -0.29769 -0.00016 0.00000 -0.00006 -0.00006 -0.29775 D35 0.59212 0.00016 0.00000 0.00161 0.00161 0.59373 D36 -2.91877 0.00002 0.00000 0.00257 0.00257 -2.91619 D37 1.13708 -0.00023 0.00000 -0.00195 -0.00196 1.13513 D38 3.07423 0.00000 0.00000 -0.00078 -0.00078 3.07345 D39 -0.59373 -0.00023 0.00000 -0.00149 -0.00149 -0.59522 D40 -1.63527 -0.00008 0.00000 -0.00289 -0.00289 -1.63816 D41 0.30188 0.00015 0.00000 -0.00172 -0.00172 0.30017 D42 2.91711 -0.00008 0.00000 -0.00242 -0.00242 2.91468 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005324 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-3.421323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600012 0.326973 -1.541999 2 6 0 -2.134761 0.876863 -0.363062 3 6 0 -1.155776 0.257774 0.388961 4 6 0 0.560905 0.318576 -0.894360 5 6 0 0.088139 0.955601 -2.024809 6 6 0 -0.885537 0.387707 -2.823671 7 1 0 -2.659042 -0.742199 -1.627721 8 1 0 -3.316278 0.865525 -2.133726 9 1 0 -2.282202 1.932805 -0.214876 10 1 0 -1.125376 -0.815506 0.420013 11 1 0 -0.770918 0.744176 1.265603 12 1 0 1.270431 0.816473 -0.260424 13 1 0 0.630822 -0.753304 -0.892856 14 1 0 0.223780 2.021570 -2.088238 15 1 0 -1.275108 0.937836 -3.659619 16 1 0 -0.902494 -0.679974 -2.940852 --------------------------------------------------------------------- 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 3.226593 2.803672 2.144202 0.000000 5 C 2.802576 2.776488 2.803671 1.381022 0.000000 6 C 2.141447 2.802576 3.226595 2.412305 1.381568 7 H 1.074226 2.120281 2.706799 3.468590 3.253799 8 H 1.073879 2.128700 3.376549 4.107034 3.407350 9 H 2.107357 1.076435 2.106938 3.339265 3.138360 10 H 2.707268 2.120419 1.074159 2.420178 3.253704 11 H 3.376725 2.128432 1.073873 2.573000 3.407270 12 H 4.106382 3.407274 2.572999 1.073873 2.128432 13 H 3.467949 3.253702 2.420179 1.074159 2.120419 14 H 3.338238 3.138360 3.339261 2.106937 1.076435 15 H 2.571544 3.407346 4.107034 3.376549 2.128699 16 H 2.419152 3.253801 3.468599 2.706801 2.120282 6 7 8 9 10 6 C 0.000000 7 H 2.419153 0.000000 8 H 2.571543 1.809082 0.000000 9 H 3.338235 3.048571 2.427012 0.000000 10 H 3.467958 2.559437 3.761317 3.048696 0.000000 11 H 4.106382 3.761070 4.248414 2.426651 1.809218 12 H 3.376725 4.442940 4.954752 3.724174 2.977623 13 H 2.707267 3.370957 4.442968 4.020018 2.193564 14 H 2.107357 4.020094 3.724315 3.130066 4.020018 15 H 1.073879 2.977650 2.549500 3.724306 4.442975 16 H 1.074226 2.194002 2.977645 4.020094 3.370973 11 12 13 14 15 11 H 0.000000 12 H 2.549724 0.000000 13 H 2.977628 1.809218 0.000000 14 H 3.724166 2.426652 3.048696 0.000000 15 H 4.954747 4.248414 3.761316 2.427011 0.000000 16 H 4.442948 3.761071 2.559438 3.048571 1.809082 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 1.070720 1.206222 0.178834 2 6 0 1.388244 -0.000081 -0.415085 3 6 0 1.072104 -1.206082 0.178918 4 6 0 -1.072098 -1.206086 0.178923 5 6 0 -1.388244 -0.000089 -0.415085 6 6 0 -1.070726 1.206219 0.178829 7 1 0 1.096996 1.279563 1.250230 8 1 0 1.274746 2.124251 -0.339638 9 1 0 1.565033 -0.000072 -1.476903 10 1 0 1.096787 -1.279874 1.250256 11 1 0 1.274866 -2.124163 -0.339944 12 1 0 -1.274858 -2.124170 -0.339934 13 1 0 -1.096777 -1.279873 1.250261 14 1 0 -1.565033 -0.000085 -1.476903 15 1 0 -1.274754 2.124244 -0.339649 16 1 0 -1.097006 1.279565 1.250225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345207 3.7568752 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 228.8177233954 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602797405 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.000571597 0.000206008 -0.000476153 2 6 -0.000381919 -0.000461767 0.000618784 3 6 -0.000055002 0.000406467 -0.000174660 4 6 -0.000170307 0.000402376 -0.000088463 5 6 0.000721656 -0.000422673 -0.000206231 6 6 -0.000626877 0.000163558 0.000419770 7 1 -0.000116209 0.000010835 0.000041708 8 1 -0.000115849 -0.000041252 0.000098144 9 1 0.000111982 -0.000074259 -0.000081004 10 1 -0.000052721 -0.000001324 0.000024624 11 1 -0.000140477 -0.000051030 0.000082059 12 1 0.000120527 -0.000041744 -0.000113081 13 1 0.000038574 0.000001904 -0.000043572 14 1 -0.000105837 -0.000081974 0.000081824 15 1 0.000128608 -0.000032638 -0.000084633 16 1 0.000072255 0.000017511 -0.000099117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721656 RMS 0.000260913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360279 RMS 0.000098285 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 --- -0.20669 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 0.22445 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35799 0.38513 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 R10 R5 R13 1 0.61415 -0.55467 -0.17802 -0.17802 0.17533 R1 A25 A1 D39 D3 1 0.17533 0.11849 0.11849 -0.09276 0.09272 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.17533 0.00054 -0.20669 2 R2 -0.58251 -0.55467 0.00000 0.00584 3 R3 0.00303 -0.00282 0.00000 0.01405 4 R4 0.00412 -0.00389 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 0.61415 0.00010 0.03555 8 R8 -0.00299 -0.00349 0.00000 0.04070 9 R9 -0.00407 -0.00709 0.00000 0.05259 10 R10 -0.05312 -0.17802 0.00015 0.06118 11 R11 -0.00407 -0.00709 -0.00008 0.06257 12 R12 -0.00299 -0.00349 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 0.00412 -0.00389 -0.00006 0.07243 16 R16 0.00303 -0.00282 -0.00010 0.07605 17 A1 0.10968 0.11849 0.00000 0.07857 18 A2 -0.01436 -0.01433 -0.00003 0.08242 19 A3 -0.04418 -0.04663 0.00000 0.08275 20 A4 0.00056 0.04059 0.00000 0.08675 21 A5 0.04295 -0.00826 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 0.00901 -0.00002 0.15015 26 A10 -0.11014 -0.07963 0.00000 0.15873 27 A11 0.01409 -0.01792 0.00000 0.19231 28 A12 0.04396 0.05910 0.00024 0.22445 29 A13 -0.00002 -0.07201 -0.00001 0.34418 30 A14 -0.04286 0.06064 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 -0.04286 0.06064 0.00000 0.34441 34 A18 -0.00002 -0.07200 0.00000 0.34441 35 A19 0.04396 0.05911 -0.00002 0.34487 36 A20 0.01409 -0.01793 0.00001 0.34507 37 A21 0.02062 0.00224 0.00000 0.34598 38 A22 0.00004 -0.02165 -0.00022 0.35799 39 A23 0.00688 0.00901 0.00000 0.38513 40 A24 -0.00685 0.00730 -0.00022 0.40353 41 A25 0.10968 0.11849 0.00000 0.40704 42 A26 0.04295 -0.00825 -0.00022 0.45457 43 A27 0.00056 0.04058 0.000001000.00000 44 A28 -0.04418 -0.04664 0.000001000.00000 45 A29 -0.01436 -0.01432 0.000001000.00000 46 A30 -0.02079 -0.01619 0.000001000.00000 47 D1 -0.05608 -0.02146 0.000001000.00000 48 D2 -0.05448 -0.03562 0.000001000.00000 49 D3 0.00529 0.09272 0.000001000.00000 50 D4 0.00688 0.07856 0.000001000.00000 51 D5 -0.16561 -0.07229 0.000001000.00000 52 D6 -0.16401 -0.08645 0.000001000.00000 53 D7 0.00000 0.00005 0.000001000.00000 54 D8 -0.01271 0.00798 0.000001000.00000 55 D9 0.00335 0.01639 0.000001000.00000 56 D10 -0.00335 -0.01629 0.000001000.00000 57 D11 -0.01606 -0.00836 0.000001000.00000 58 D12 0.00000 0.00005 0.000001000.00000 59 D13 0.01271 -0.00788 0.000001000.00000 60 D14 0.00000 0.00005 0.000001000.00000 61 D15 0.01606 0.00846 0.000001000.00000 62 D16 -0.05514 -0.07883 0.000001000.00000 63 D17 0.00606 0.06011 0.000001000.00000 64 D18 -0.16496 -0.03143 0.000001000.00000 65 D19 -0.05398 -0.06432 0.000001000.00000 66 D20 0.00721 0.07461 0.000001000.00000 67 D21 -0.16380 -0.01693 0.000001000.00000 68 D22 0.00000 0.00005 0.000001000.00000 69 D23 -0.01277 0.05897 0.000001000.00000 70 D24 0.00333 0.05225 0.000001000.00000 71 D25 -0.00333 -0.05214 0.000001000.00000 72 D26 -0.01611 0.00678 0.000001000.00000 73 D27 0.00000 0.00006 0.000001000.00000 74 D28 0.01277 -0.05887 0.000001000.00000 75 D29 0.00000 0.00005 0.000001000.00000 76 D30 0.01611 -0.00667 0.000001000.00000 77 D31 0.05514 0.07878 0.000001000.00000 78 D32 0.05398 0.06427 0.000001000.00000 79 D33 0.16496 0.03139 0.000001000.00000 80 D34 0.16380 0.01689 0.000001000.00000 81 D35 -0.00605 -0.06015 0.000001000.00000 82 D36 -0.00721 -0.07466 0.000001000.00000 83 D37 0.05608 0.02141 0.000001000.00000 84 D38 0.16561 0.07225 0.000001000.00000 85 D39 -0.00529 -0.09276 0.000001000.00000 86 D40 0.05448 0.03558 0.000001000.00000 87 D41 0.16401 0.08642 0.000001000.00000 88 D42 -0.00689 -0.07859 0.000001000.00000 RFO step: Lambda0=1.423548361D-06 Lambda=-9.28428579D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169026 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000396 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 -0.00049 -0.00049 2.61030 R2 4.04675 -0.00014 0.00000 -0.00214 -0.00214 4.04461 R3 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R4 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 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 2.02987 0.00000 0.00000 0.00020 0.00020 2.03007 R9 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R10 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R11 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R12 2.02987 0.00000 0.00000 0.00020 0.00020 2.03007 R13 2.61078 0.00007 0.00000 -0.00049 -0.00048 2.61030 R14 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R15 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R16 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 A1 1.80270 0.00009 0.00000 0.00162 0.00162 1.80432 A2 2.07458 -0.00001 0.00000 0.00017 0.00017 2.07475 A3 2.08887 -0.00006 0.00000 -0.00073 -0.00073 2.08814 A4 1.59526 -0.00002 0.00000 -0.00040 -0.00039 1.59487 A5 1.76195 0.00011 0.00000 0.00114 0.00114 1.76309 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 0.00247 1.80423 A11 2.07570 -0.00003 0.00000 -0.00162 -0.00162 2.07407 A12 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08862 A13 1.59378 -0.00005 0.00000 0.00063 0.00064 1.59441 A14 1.76075 0.00016 0.00000 0.00361 0.00361 1.76436 A15 2.00295 0.00000 0.00000 -0.00124 -0.00125 2.00171 A16 1.80176 0.00002 0.00000 0.00247 0.00247 1.80423 A17 1.76075 0.00016 0.00000 0.00361 0.00361 1.76436 A18 1.59378 -0.00005 0.00000 0.00064 0.00064 1.59442 A19 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A20 2.07570 -0.00003 0.00000 -0.00162 -0.00162 2.07407 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 1.76195 0.00011 0.00000 0.00114 0.00115 1.76310 A27 1.59526 -0.00002 0.00000 -0.00040 -0.00040 1.59486 A28 2.08887 -0.00006 0.00000 -0.00073 -0.00073 2.08814 A29 2.07458 -0.00001 0.00000 0.00017 0.00017 2.07475 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 1.63815 0.00002 0.00000 0.00208 0.00208 1.64023 D3 0.59521 0.00019 0.00000 0.00493 0.00493 0.60014 D4 -2.91469 0.00004 0.00000 0.00263 0.00263 -2.91206 D5 -3.07345 -0.00001 0.00000 0.00216 0.00216 -3.07129 D6 -0.30017 -0.00016 0.00000 -0.00014 -0.00014 -0.30031 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -2.16997 -0.00001 0.00000 -0.00031 -0.00031 -2.17028 D9 2.09665 -0.00001 0.00000 0.00034 0.00034 2.09699 D10 -2.09664 0.00001 0.00000 -0.00032 -0.00032 -2.09696 D11 2.01657 -0.00001 0.00000 -0.00064 -0.00064 2.01593 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D13 2.16998 0.00001 0.00000 0.00033 0.00033 2.17031 D14 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D15 -2.01655 0.00001 0.00000 0.00066 0.00066 -2.01590 D16 1.13465 -0.00019 0.00000 -0.00396 -0.00396 1.13070 D17 -0.59373 -0.00014 0.00000 -0.00566 -0.00565 -0.59939 D18 3.07101 0.00001 0.00000 0.00198 0.00198 3.07299 D19 -1.63861 -0.00005 0.00000 -0.00166 -0.00166 -1.64027 D20 2.91619 0.00000 0.00000 -0.00336 -0.00336 2.91283 D21 0.29775 0.00015 0.00000 0.00428 0.00428 0.30202 D22 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D23 2.16953 0.00003 0.00000 0.00181 0.00182 2.17135 D24 -2.09722 0.00004 0.00000 0.00111 0.00111 -2.09611 D25 2.09723 -0.00004 0.00000 -0.00109 -0.00109 2.09614 D26 -2.01643 0.00000 0.00000 0.00071 0.00072 -2.01571 D27 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D28 -2.16952 -0.00003 0.00000 -0.00180 -0.00180 -2.17132 D29 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D30 2.01644 0.00000 0.00000 -0.00070 -0.00070 2.01574 D31 -1.13466 0.00019 0.00000 0.00395 0.00395 -1.13071 D32 1.63860 0.00005 0.00000 0.00165 0.00165 1.64025 D33 -3.07101 -0.00001 0.00000 -0.00199 -0.00198 -3.07300 D34 -0.29775 -0.00015 0.00000 -0.00428 -0.00428 -0.30203 D35 0.59373 0.00014 0.00000 0.00565 0.00565 0.59938 D36 -2.91619 0.00000 0.00000 0.00335 0.00335 -2.91284 D37 1.13513 -0.00016 0.00000 -0.00438 -0.00438 1.13074 D38 3.07345 0.00001 0.00000 -0.00217 -0.00217 3.07128 D39 -0.59522 -0.00019 0.00000 -0.00494 -0.00494 -0.60016 D40 -1.63816 -0.00002 0.00000 -0.00209 -0.00209 -1.64024 D41 0.30017 0.00016 0.00000 0.00013 0.00013 0.30030 D42 2.91468 -0.00004 0.00000 -0.00264 -0.00264 2.91204 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.006717 0.001800 NO RMS Displacement 0.001690 0.001200 NO Predicted change in Energy=-3.930040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599399 0.327186 -1.542117 2 6 0 -2.136042 0.875976 -0.362224 3 6 0 -1.154217 0.258606 0.388034 4 6 0 0.559537 0.319297 -0.893103 5 6 0 0.089346 0.954802 -2.025827 6 6 0 -0.885833 0.387895 -2.823112 7 1 0 -2.658678 -0.741904 -1.628881 8 1 0 -3.316450 0.865843 -2.132858 9 1 0 -2.285756 1.931402 -0.212697 10 1 0 -1.124323 -0.814780 0.419559 11 1 0 -0.772579 0.743972 1.266688 12 1 0 1.271953 0.816364 -0.261715 13 1 0 0.630044 -0.752651 -0.891958 14 1 0 0.226940 2.020404 -2.091066 15 1 0 -1.274242 0.938208 -3.659522 16 1 0 -0.903724 -0.679726 -2.940836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381311 0.000000 3 C 2.412206 1.381308 0.000000 4 C 3.224928 2.803190 2.140548 0.000000 5 C 2.803075 2.779594 2.803188 1.381308 0.000000 6 C 2.140314 2.803073 3.224935 2.412206 1.381311 7 H 1.074241 2.120166 2.707835 3.467625 3.253922 8 H 1.073912 2.128053 3.376223 4.105969 3.408638 9 H 2.106950 1.076428 2.107013 3.340289 3.143613 10 H 2.707048 2.119768 1.074265 2.417560 3.253356 11 H 3.376444 2.128336 1.073901 2.572854 3.409989 12 H 4.106835 3.409998 2.572852 1.073901 2.128337 13 H 3.466707 3.253348 2.417562 1.074265 2.119766 14 H 3.340139 3.143612 3.340279 2.107013 1.076428 15 H 2.571535 3.408629 4.105968 3.376222 2.128052 16 H 2.417768 3.253930 3.467648 2.707839 2.120167 6 7 8 9 10 6 C 0.000000 7 H 2.417770 0.000000 8 H 2.571533 1.808730 0.000000 9 H 3.340130 3.048149 2.425853 0.000000 10 H 3.466731 2.560403 3.760950 3.047981 0.000000 11 H 4.106834 3.761585 4.247711 2.426577 1.808607 12 H 3.376445 4.443782 4.955508 3.728674 2.977735 13 H 2.707044 3.370291 4.442315 4.020874 2.191287 14 H 2.106951 4.021287 3.726979 3.138445 4.020873 15 H 1.073912 2.977069 2.550794 3.726956 4.442335 16 H 1.074241 2.192021 2.977055 4.021287 3.370335 11 12 13 14 15 11 H 0.000000 12 H 2.553697 0.000000 13 H 2.977748 1.808608 0.000000 14 H 3.728650 2.426580 3.047981 0.000000 15 H 4.955496 4.247711 3.760946 2.425851 0.000000 16 H 4.443802 3.761588 2.560402 3.048149 1.808730 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 1.070149 1.206064 0.178489 2 6 0 1.389797 0.000015 -0.414208 3 6 0 1.070282 -1.206142 0.178335 4 6 0 -1.070266 -1.206152 0.178348 5 6 0 -1.389797 -0.000006 -0.414208 6 6 0 -1.070165 1.206054 0.178477 7 1 0 1.095997 1.280542 1.249834 8 1 0 1.275387 2.123704 -0.340261 9 1 0 1.569223 0.000149 -1.475577 10 1 0 1.095657 -1.279861 1.249767 11 1 0 1.276859 -2.124007 -0.339460 12 1 0 -1.276838 -2.124027 -0.339433 13 1 0 -1.095630 -1.279855 1.249781 14 1 0 -1.569222 0.000115 -1.475577 15 1 0 -1.275408 2.123684 -0.340289 16 1 0 -1.096024 1.280548 1.249820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363241 3.7576152 2.3802752 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 228.8355812972 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000000 -0.000002 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 0.000019522 0.000101241 -0.000185950 2 6 -0.000192978 -0.000052397 0.000181368 3 6 0.000085789 -0.000038825 0.000036550 4 6 0.000012663 -0.000041428 0.000091195 5 6 0.000230577 -0.000037395 -0.000135322 6 6 -0.000188398 0.000093894 -0.000030541 7 1 0.000001631 0.000017049 0.000016634 8 1 -0.000075271 -0.000036185 0.000032722 9 1 0.000116870 -0.000039986 -0.000084629 10 1 0.000005146 0.000019830 0.000024957 11 1 0.000000253 0.000027890 0.000007514 12 1 0.000005740 0.000028203 0.000003346 13 1 0.000021709 0.000020399 0.000012724 14 1 -0.000112240 -0.000048103 0.000086629 15 1 0.000054274 -0.000031703 -0.000064195 16 1 0.000014714 0.000017517 0.000006999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230577 RMS 0.000081964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139627 RMS 0.000043553 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 --- -0.20623 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 0.12386 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22414 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 R10 R5 R1 1 0.59281 -0.57991 -0.17818 -0.17818 0.17603 R13 A25 A1 D6 D41 1 0.17603 0.11831 0.11831 -0.09800 0.09799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.17603 -0.00002 -0.20623 2 R2 -0.58301 -0.57991 0.00000 0.00583 3 R3 0.00301 -0.00191 0.00000 0.01401 4 R4 0.00409 -0.00382 -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 0.59281 -0.00008 0.03897 8 R8 -0.00302 -0.00301 0.00000 0.04073 9 R9 -0.00410 -0.00705 0.00000 0.05260 10 R10 -0.05315 -0.17818 -0.00004 0.06221 11 R11 -0.00410 -0.00705 -0.00001 0.06245 12 R12 -0.00302 -0.00301 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 0.00409 -0.00382 0.00001 0.07257 16 R16 0.00301 -0.00191 -0.00004 0.07595 17 A1 0.10998 0.11831 0.00000 0.07851 18 A2 -0.01445 -0.01792 -0.00003 0.08237 19 A3 -0.04444 -0.04635 0.00000 0.08281 20 A4 0.00024 0.05034 0.00000 0.08683 21 A5 0.04299 -0.01091 -0.00002 0.09742 22 A6 -0.02087 -0.01668 0.00002 0.10047 23 A7 -0.00002 -0.03000 0.00016 0.12386 24 A8 -0.00681 0.01013 0.00000 0.14982 25 A9 0.00681 0.01122 -0.00002 0.15004 26 A10 -0.10989 -0.08032 0.00000 0.15904 27 A11 0.01443 -0.01589 0.00000 0.19247 28 A12 0.04457 0.05697 0.00024 0.22414 29 A13 -0.00038 -0.05923 0.00000 0.34418 30 A14 -0.04294 0.04949 0.00000 0.34437 31 A15 0.02089 0.00284 0.00000 0.34437 32 A16 -0.10989 -0.08032 -0.00001 0.34439 33 A17 -0.04294 0.04948 0.00000 0.34441 34 A18 -0.00038 -0.05923 0.00000 0.34441 35 A19 0.04457 0.05697 -0.00002 0.34491 36 A20 0.01443 -0.01589 -0.00003 0.34516 37 A21 0.02089 0.00285 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 0.01014 0.00000 0.40354 41 A25 0.10998 0.11831 0.00000 0.40708 42 A26 0.04299 -0.01091 0.00022 0.45798 43 A27 0.00024 0.05034 0.000001000.00000 44 A28 -0.04444 -0.04635 0.000001000.00000 45 A29 -0.01445 -0.01792 0.000001000.00000 46 A30 -0.02087 -0.01668 0.000001000.00000 47 D1 -0.05545 -0.02702 0.000001000.00000 48 D2 -0.05411 -0.05052 0.000001000.00000 49 D3 0.00572 0.09754 0.000001000.00000 50 D4 0.00706 0.07404 0.000001000.00000 51 D5 -0.16509 -0.07450 0.000001000.00000 52 D6 -0.16375 -0.09800 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.01293 0.00857 0.000001000.00000 55 D9 0.00328 0.01555 0.000001000.00000 56 D10 -0.00328 -0.01552 0.000001000.00000 57 D11 -0.01621 -0.00696 0.000001000.00000 58 D12 0.00000 0.00001 0.000001000.00000 59 D13 0.01293 -0.00854 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.01621 0.00699 0.000001000.00000 62 D16 -0.05560 -0.07331 0.000001000.00000 63 D17 0.00557 0.05015 0.000001000.00000 64 D18 -0.16520 -0.04103 0.000001000.00000 65 D19 -0.05418 -0.04959 0.000001000.00000 66 D20 0.00699 0.07387 0.000001000.00000 67 D21 -0.16379 -0.01730 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.01299 0.05160 0.000001000.00000 70 D24 0.00323 0.04691 0.000001000.00000 71 D25 -0.00323 -0.04688 0.000001000.00000 72 D26 -0.01622 0.00471 0.000001000.00000 73 D27 0.00000 0.00002 0.000001000.00000 74 D28 0.01298 -0.05157 0.000001000.00000 75 D29 0.00000 0.00002 0.000001000.00000 76 D30 0.01622 -0.00468 0.000001000.00000 77 D31 0.05560 0.07330 0.000001000.00000 78 D32 0.05418 0.04957 0.000001000.00000 79 D33 0.16520 0.04101 0.000001000.00000 80 D34 0.16379 0.01729 0.000001000.00000 81 D35 -0.00557 -0.05016 0.000001000.00000 82 D36 -0.00699 -0.07389 0.000001000.00000 83 D37 0.05545 0.02701 0.000001000.00000 84 D38 0.16509 0.07449 0.000001000.00000 85 D39 -0.00572 -0.09755 0.000001000.00000 86 D40 0.05411 0.05051 0.000001000.00000 87 D41 0.16375 0.09799 0.000001000.00000 88 D42 -0.00706 -0.07405 0.000001000.00000 RFO step: Lambda0=1.672708611D-09 Lambda=-1.28662652D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050565 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 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R4 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 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 2.03007 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R9 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R10 2.61029 0.00010 0.00000 0.00037 0.00037 2.61066 R11 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R12 2.03007 -0.00002 0.00000 -0.00002 -0.00002 2.03004 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 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R16 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 A1 1.80432 -0.00003 0.00000 0.00009 0.00009 1.80441 A2 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A3 2.08814 0.00001 0.00000 0.00008 0.00008 2.08822 A4 1.59487 0.00002 0.00000 0.00035 0.00035 1.59521 A5 1.76309 0.00005 0.00000 0.00031 0.00031 1.76340 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 2.07407 0.00002 0.00000 0.00003 0.00003 2.07410 A12 2.08862 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A13 1.59441 0.00001 0.00000 0.00052 0.00052 1.59493 A14 1.76436 0.00001 0.00000 0.00005 0.00005 1.76441 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 1.76436 0.00001 0.00000 0.00005 0.00005 1.76441 A18 1.59442 0.00001 0.00000 0.00052 0.00052 1.59493 A19 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A20 2.07407 0.00002 0.00000 0.00003 0.00003 2.07410 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 1.76310 0.00005 0.00000 0.00031 0.00031 1.76341 A27 1.59486 0.00002 0.00000 0.00035 0.00035 1.59521 A28 2.08814 0.00001 0.00000 0.00008 0.00008 2.08821 A29 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A30 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 -1.13075 0.00003 0.00000 0.00042 0.00042 -1.13034 D2 1.64023 -0.00003 0.00000 -0.00146 -0.00146 1.63878 D3 0.60014 0.00003 0.00000 0.00080 0.00080 0.60095 D4 -2.91206 -0.00003 0.00000 -0.00107 -0.00107 -2.91312 D5 -3.07129 -0.00002 0.00000 -0.00007 -0.00007 -3.07137 D6 -0.30031 -0.00008 0.00000 -0.00195 -0.00195 -0.30225 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.17028 -0.00002 0.00000 -0.00025 -0.00025 -2.17054 D9 2.09699 -0.00002 0.00000 -0.00014 -0.00014 2.09685 D10 -2.09696 0.00002 0.00000 0.00013 0.00013 -2.09683 D11 2.01593 0.00000 0.00000 -0.00012 -0.00012 2.01581 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.17031 0.00002 0.00000 0.00025 0.00025 2.17056 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.01590 0.00000 0.00000 0.00011 0.00011 -2.01578 D16 1.13070 -0.00002 0.00000 -0.00038 -0.00038 1.13032 D17 -0.59939 -0.00004 0.00000 -0.00110 -0.00110 -0.60049 D18 3.07299 -0.00004 0.00000 -0.00028 -0.00028 3.07270 D19 -1.64027 0.00003 0.00000 0.00149 0.00149 -1.63877 D20 2.91283 0.00002 0.00000 0.00078 0.00078 2.91361 D21 0.30202 0.00002 0.00000 0.00159 0.00159 0.30361 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.17135 -0.00002 0.00000 -0.00010 -0.00010 2.17124 D24 -2.09611 -0.00002 0.00000 -0.00021 -0.00021 -2.09632 D25 2.09614 0.00002 0.00000 0.00020 0.00020 2.09634 D26 -2.01571 0.00000 0.00000 0.00010 0.00010 -2.01561 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.17132 0.00002 0.00000 0.00010 0.00010 -2.17122 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.01574 0.00000 0.00000 -0.00011 -0.00011 2.01563 D31 -1.13071 0.00002 0.00000 0.00038 0.00038 -1.13033 D32 1.64025 -0.00003 0.00000 -0.00149 -0.00149 1.63876 D33 -3.07300 0.00004 0.00000 0.00029 0.00029 -3.07271 D34 -0.30203 -0.00002 0.00000 -0.00159 -0.00159 -0.30362 D35 0.59938 0.00004 0.00000 0.00110 0.00110 0.60048 D36 -2.91284 -0.00002 0.00000 -0.00077 -0.00077 -2.91362 D37 1.13074 -0.00003 0.00000 -0.00041 -0.00041 1.13033 D38 3.07128 0.00002 0.00000 0.00008 0.00008 3.07136 D39 -0.60016 -0.00003 0.00000 -0.00080 -0.00080 -0.60096 D40 -1.64024 0.00003 0.00000 0.00146 0.00146 -1.63879 D41 0.30030 0.00008 0.00000 0.00195 0.00195 0.30224 D42 2.91204 0.00003 0.00000 0.00107 0.00107 2.91311 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-6.424615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599409 0.327248 -1.542483 2 6 0 -2.136004 0.875788 -0.362245 3 6 0 -1.153849 0.258519 0.388022 4 6 0 0.559427 0.319195 -0.892756 5 6 0 0.089323 0.954612 -2.025804 6 6 0 -0.886184 0.387944 -2.823222 7 1 0 -2.659064 -0.741806 -1.629126 8 1 0 -3.316701 0.865881 -2.132994 9 1 0 -2.284567 1.931449 -0.213490 10 1 0 -1.124183 -0.814842 0.420168 11 1 0 -0.772321 0.744112 1.266643 12 1 0 1.271829 0.816494 -0.261476 13 1 0 0.630594 -0.752696 -0.891652 14 1 0 0.225841 2.020370 -2.090151 15 1 0 -1.274303 0.938249 -3.659801 16 1 0 -0.903855 -0.679621 -2.941268 --------------------------------------------------------------------- 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 3.224973 2.802961 2.139951 0.000000 5 C 2.802938 2.779518 2.802959 1.381503 0.000000 6 C 2.139887 2.802937 3.224979 2.412720 1.381522 7 H 1.074217 2.120186 2.708359 3.467945 3.254046 8 H 1.073935 2.128308 3.376735 4.106266 3.408865 9 H 2.106848 1.076391 2.106901 3.339021 3.142299 10 H 2.707889 2.119949 1.074252 2.417509 3.253666 11 H 3.376864 2.128437 1.073936 2.572374 3.409830 12 H 4.106923 3.409838 2.572372 1.073936 2.128438 13 H 3.467388 3.253660 2.417512 1.074252 2.119947 14 H 3.338957 3.142299 3.339013 2.106901 1.076391 15 H 2.571432 3.408857 4.106266 3.376734 2.128307 16 H 2.417703 3.254052 3.467965 2.708363 2.120188 6 7 8 9 10 6 C 0.000000 7 H 2.417706 0.000000 8 H 2.571430 1.808598 0.000000 9 H 3.338949 3.048042 2.425949 0.000000 10 H 3.467408 2.561406 3.761728 3.047971 0.000000 11 H 4.106923 3.762077 4.248085 2.426407 1.808497 12 H 3.376865 4.444174 4.955767 3.727382 2.977711 13 H 2.707885 3.371325 4.443181 4.020286 2.191798 14 H 2.106848 4.020551 3.726162 3.135587 4.020285 15 H 1.073935 2.977211 2.551032 3.726142 4.443198 16 H 1.074217 2.192337 2.977198 4.020550 3.371362 11 12 13 14 15 11 H 0.000000 12 H 2.553220 0.000000 13 H 2.977724 1.808497 0.000000 14 H 3.727362 2.426410 3.047970 0.000000 15 H 4.955757 4.248085 3.761725 2.425947 0.000000 16 H 4.444191 3.762080 2.561406 3.048043 1.808598 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 1.069937 1.206340 0.178440 2 6 0 1.389759 0.000003 -0.414070 3 6 0 1.069982 -1.206380 0.178326 4 6 0 -1.069969 -1.206388 0.178337 5 6 0 -1.389759 -0.000014 -0.414070 6 6 0 -1.069950 1.206332 0.178429 7 1 0 1.096158 1.280904 1.249745 8 1 0 1.275507 2.123960 -0.340260 9 1 0 1.567794 0.000114 -1.475635 10 1 0 1.095910 -1.280502 1.249704 11 1 0 1.276619 -2.124125 -0.339732 12 1 0 -1.276601 -2.124141 -0.339708 13 1 0 -1.095888 -1.280496 1.249716 14 1 0 -1.567794 0.000085 -1.475635 15 1 0 -1.275525 2.123944 -0.340284 16 1 0 -1.096179 1.280910 1.249733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349062 3.7587309 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 228.8300032599 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000001 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) = -231.602802228 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 0.000057290 0.000103703 0.000027931 2 6 -0.000074841 -0.000093043 0.000028889 3 6 -0.000044706 -0.000002206 -0.000026746 4 6 -0.000012918 -0.000001130 -0.000050515 5 6 0.000052946 -0.000088512 -0.000066778 6 6 0.000005896 0.000101933 0.000066360 7 1 0.000008392 -0.000016457 0.000005444 8 1 -0.000035892 -0.000009549 0.000040715 9 1 0.000048941 -0.000016671 -0.000030120 10 1 0.000003036 -0.000001082 0.000005127 11 1 -0.000003138 0.000033854 -0.000020675 12 1 -0.000020524 0.000033356 -0.000007752 13 1 0.000004206 -0.000001033 0.000004418 14 1 -0.000041898 -0.000019889 0.000037802 15 1 0.000049557 -0.000006628 -0.000023241 16 1 0.000003654 -0.000016646 0.000009142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103703 RMS 0.000041460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094167 RMS 0.000024264 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 --- -0.20320 0.00583 0.01401 0.01436 0.01765 Eigenvalues --- 0.01983 0.03873 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 0.463771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.60553 -0.57060 -0.17771 -0.17771 0.17698 R1 A25 A1 D39 D3 1 0.17698 0.11783 0.11783 -0.09522 0.09521 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.17698 -0.00003 -0.20320 2 R2 -0.58304 -0.57060 0.00000 0.00583 3 R3 0.00301 -0.00194 0.00000 0.01401 4 R4 0.00409 -0.00375 -0.00006 0.01436 5 R5 -0.05315 -0.17771 0.00000 0.01765 6 R6 0.00000 0.02085 0.00000 0.01983 7 R7 0.58292 0.60553 -0.00004 0.03873 8 R8 -0.00302 -0.00274 0.00000 0.04074 9 R9 -0.00410 -0.00698 0.00000 0.05261 10 R10 -0.05315 -0.17771 -0.00001 0.06115 11 R11 -0.00410 -0.00698 -0.00002 0.06180 12 R12 -0.00302 -0.00274 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 0.00409 -0.00375 0.00000 0.07254 16 R16 0.00301 -0.00193 -0.00001 0.07554 17 A1 0.10997 0.11783 0.00000 0.07850 18 A2 -0.01449 -0.01623 0.00001 0.08222 19 A3 -0.04449 -0.04638 0.00000 0.08280 20 A4 0.00024 0.04858 0.00000 0.08682 21 A5 0.04300 -0.01350 -0.00001 0.09749 22 A6 -0.02090 -0.01597 -0.00002 0.10097 23 A7 -0.00001 -0.02773 0.00010 0.11294 24 A8 -0.00678 0.00995 0.00000 0.14974 25 A9 0.00678 0.01107 0.00000 0.14993 26 A10 -0.10989 -0.08138 0.00000 0.15906 27 A11 0.01449 -0.01613 0.00000 0.19251 28 A12 0.04459 0.05736 0.00007 0.22070 29 A13 -0.00035 -0.05917 0.00000 0.34417 30 A14 -0.04298 0.05166 0.00000 0.34437 31 A15 0.02093 0.00214 0.00000 0.34437 32 A16 -0.10989 -0.08138 0.00001 0.34441 33 A17 -0.04298 0.05166 0.00000 0.34441 34 A18 -0.00035 -0.05917 0.00000 0.34441 35 A19 0.04459 0.05737 0.00001 0.34496 36 A20 0.01449 -0.01613 0.00001 0.34533 37 A21 0.02093 0.00214 0.00000 0.34598 38 A22 -0.00001 -0.02774 -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 0.11783 0.00000 0.40709 42 A26 0.04300 -0.01350 -0.00016 0.46377 43 A27 0.00024 0.04858 0.000001000.00000 44 A28 -0.04449 -0.04638 0.000001000.00000 45 A29 -0.01449 -0.01623 0.000001000.00000 46 A30 -0.02090 -0.01597 0.000001000.00000 47 D1 -0.05542 -0.02750 0.000001000.00000 48 D2 -0.05408 -0.04506 0.000001000.00000 49 D3 0.00571 0.09521 0.000001000.00000 50 D4 0.00705 0.07765 0.000001000.00000 51 D5 -0.16507 -0.07143 0.000001000.00000 52 D6 -0.16373 -0.08898 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.01295 0.00984 0.000001000.00000 55 D9 0.00328 0.01678 0.000001000.00000 56 D10 -0.00328 -0.01675 0.000001000.00000 57 D11 -0.01623 -0.00693 0.000001000.00000 58 D12 0.00000 0.00001 0.000001000.00000 59 D13 0.01295 -0.00981 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.01623 0.00695 0.000001000.00000 62 D16 -0.05557 -0.07308 0.000001000.00000 63 D17 0.00558 0.05107 0.000001000.00000 64 D18 -0.16518 -0.03862 0.000001000.00000 65 D19 -0.05415 -0.05529 0.000001000.00000 66 D20 0.00699 0.06885 0.000001000.00000 67 D21 -0.16376 -0.02083 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.01299 0.05254 0.000001000.00000 70 D24 0.00324 0.04741 0.000001000.00000 71 D25 -0.00324 -0.04738 0.000001000.00000 72 D26 -0.01623 0.00514 0.000001000.00000 73 D27 0.00000 0.00001 0.000001000.00000 74 D28 0.01299 -0.05251 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.01623 -0.00511 0.000001000.00000 77 D31 0.05557 0.07306 0.000001000.00000 78 D32 0.05415 0.05528 0.000001000.00000 79 D33 0.16518 0.03860 0.000001000.00000 80 D34 0.16376 0.02082 0.000001000.00000 81 D35 -0.00557 -0.05108 0.000001000.00000 82 D36 -0.00699 -0.06886 0.000001000.00000 83 D37 0.05541 0.02749 0.000001000.00000 84 D38 0.16507 0.07142 0.000001000.00000 85 D39 -0.00571 -0.09522 0.000001000.00000 86 D40 0.05407 0.04505 0.000001000.00000 87 D41 0.16373 0.08897 0.000001000.00000 88 D42 -0.00705 -0.07766 0.000001000.00000 RFO step: Lambda0=4.012264396D-09 Lambda=-4.72516798D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034345 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 2.02998 0.00002 0.00000 0.00008 0.00008 2.03005 R4 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 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 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R10 2.61066 -0.00007 0.00000 -0.00019 -0.00019 2.61047 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R12 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 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 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 2.02998 0.00002 0.00000 0.00008 0.00008 2.03005 A1 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A2 2.07451 0.00000 0.00000 -0.00016 -0.00016 2.07435 A3 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A4 1.59521 0.00000 0.00000 0.00008 0.00008 1.59530 A5 1.76340 0.00004 0.00000 0.00048 0.00048 1.76388 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 2.07410 0.00001 0.00000 0.00013 0.00013 2.07423 A12 2.08846 -0.00002 0.00000 -0.00030 -0.00030 2.08815 A13 1.59493 0.00000 0.00000 0.00029 0.00029 1.59522 A14 1.76441 0.00000 0.00000 -0.00012 -0.00012 1.76429 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 1.76441 0.00000 0.00000 -0.00012 -0.00012 1.76429 A18 1.59493 0.00000 0.00000 0.00029 0.00029 1.59522 A19 2.08846 -0.00002 0.00000 -0.00030 -0.00030 2.08815 A20 2.07410 0.00001 0.00000 0.00013 0.00013 2.07423 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 0.00012 0.00012 1.80454 A26 1.76341 0.00004 0.00000 0.00048 0.00048 1.76389 A27 1.59521 0.00000 0.00000 0.00008 0.00008 1.59529 A28 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A29 2.07451 0.00000 0.00000 -0.00016 -0.00016 2.07435 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13034 0.00002 0.00000 0.00031 0.00031 -1.13003 D2 1.63878 -0.00001 0.00000 -0.00102 -0.00102 1.63776 D3 0.60095 0.00001 0.00000 0.00043 0.00043 0.60138 D4 -2.91312 -0.00002 0.00000 -0.00090 -0.00090 -2.91402 D5 -3.07137 -0.00002 0.00000 -0.00031 -0.00031 -3.07168 D6 -0.30225 -0.00005 0.00000 -0.00164 -0.00164 -0.30389 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.17054 0.00000 0.00000 -0.00011 -0.00011 -2.17065 D9 2.09685 -0.00001 0.00000 -0.00013 -0.00013 2.09673 D10 -2.09683 0.00001 0.00000 0.00011 0.00011 -2.09672 D11 2.01581 0.00001 0.00000 0.00001 0.00001 2.01582 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 2.17056 0.00000 0.00000 0.00010 0.00010 2.17066 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 -2.01578 -0.00001 0.00000 -0.00002 -0.00002 -2.01581 D16 1.13032 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D17 -0.60049 -0.00002 0.00000 -0.00077 -0.00077 -0.60125 D18 3.07270 -0.00003 0.00000 -0.00051 -0.00051 3.07219 D19 -1.63877 0.00001 0.00000 0.00101 0.00101 -1.63777 D20 2.91361 0.00001 0.00000 0.00055 0.00055 2.91415 D21 0.30361 0.00000 0.00000 0.00080 0.00080 0.30442 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.17124 -0.00002 0.00000 -0.00034 -0.00034 2.17090 D24 -2.09632 -0.00001 0.00000 -0.00025 -0.00025 -2.09656 D25 2.09634 0.00001 0.00000 0.00023 0.00023 2.09657 D26 -2.01561 -0.00001 0.00000 -0.00010 -0.00010 -2.01571 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D28 -2.17122 0.00002 0.00000 0.00033 0.00033 -2.17089 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 2.01563 0.00001 0.00000 0.00009 0.00009 2.01572 D31 -1.13033 0.00002 0.00000 0.00031 0.00031 -1.13002 D32 1.63876 -0.00001 0.00000 -0.00100 -0.00100 1.63776 D33 -3.07271 0.00003 0.00000 0.00052 0.00052 -3.07220 D34 -0.30362 0.00000 0.00000 -0.00080 -0.00080 -0.30442 D35 0.60048 0.00002 0.00000 0.00077 0.00077 0.60125 D36 -2.91362 -0.00001 0.00000 -0.00054 -0.00054 -2.91416 D37 1.13033 -0.00002 0.00000 -0.00031 -0.00031 1.13002 D38 3.07136 0.00002 0.00000 0.00031 0.00031 3.07167 D39 -0.60096 -0.00001 0.00000 -0.00043 -0.00043 -0.60138 D40 -1.63879 0.00001 0.00000 0.00103 0.00103 -1.63776 D41 0.30224 0.00005 0.00000 0.00165 0.00165 0.30389 D42 2.91311 0.00002 0.00000 0.00090 0.00090 2.91402 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.342434D-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 3.3638 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5482 3.3638 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 60.9929 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8606 121.6586 113.0491 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6459 121.8654 112.9033 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.399 112.0029 112.9208 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0356 98.0326 111.421 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6894 116.4755 106.6518 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6693 125.2992 125.2992 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4629 118.9769 115.7195 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4694 115.7195 118.9769 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.384 100.0 60.9928 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8373 113.0491 121.6586 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6597 112.9033 121.8654 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3827 112.9207 112.003 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0935 111.421 98.0325 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6765 106.6518 116.4755 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3839 100.0 60.9929 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0933 111.421 98.0326 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3828 112.9208 112.003 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6599 112.9033 121.8654 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8372 113.0491 121.6586 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6765 106.6518 116.4755 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 125.2992 125.2992 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4694 115.7196 118.9769 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4629 118.9769 115.7195 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3852 60.9928 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0357 98.0324 111.421 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3988 112.0031 112.9207 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6458 121.8654 112.9033 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8607 121.6586 113.0491 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6894 116.4755 106.6518 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7636 -98.5858 -118.5863 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8949 80.616 60.6385 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4318 0.7018 1.7318 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -166.9097 179.9036 -179.0434 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -175.9763 -179.5803 122.9185 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.3178 -0.3785 -57.8567 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0007 0.0 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.3625 -122.0989 -119.5828 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.1409 115.0385 120.411 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1395 -115.0386 -120.4109 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.4973 122.8625 120.0063 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0007 -0.0001 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3639 122.0988 119.5829 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0007 -0.0001 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.4959 -122.8627 -120.0062 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7624 118.586 98.5859 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.4053 -1.732 -0.7018 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.053 -122.9187 179.5801 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.8948 -60.6389 -80.6157 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 166.9375 179.0431 -179.9034 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.3957 57.8563 0.3785 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0007 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.4031 119.5828 122.0988 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.1102 -120.4109 -115.0386 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.1116 120.4109 115.0386 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4859 -120.0063 -122.8626 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0007 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.4017 -119.5829 -122.0988 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0007 0.0 -0.0001 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4874 120.0062 122.8626 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.763 -118.5863 -98.5859 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8942 60.6385 80.6159 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -176.0534 122.9185 -179.5803 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.3962 -57.8567 -0.3785 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 34.4047 1.7318 0.7018 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -166.938 -179.0434 179.9036 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.763 98.586 118.586 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 175.9759 179.5801 -122.9187 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -34.4323 -0.7018 -1.732 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8955 -80.6157 -60.6389 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.3173 0.3785 57.8563 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 166.9092 -179.9034 179.0431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599409 0.327248 -1.542483 2 6 0 -2.136004 0.875788 -0.362245 3 6 0 -1.153849 0.258519 0.388022 4 6 0 0.559427 0.319195 -0.892756 5 6 0 0.089323 0.954612 -2.025804 6 6 0 -0.886184 0.387944 -2.823222 7 1 0 -2.659064 -0.741806 -1.629126 8 1 0 -3.316701 0.865881 -2.132994 9 1 0 -2.284567 1.931449 -0.213490 10 1 0 -1.124183 -0.814842 0.420168 11 1 0 -0.772321 0.744112 1.266643 12 1 0 1.271829 0.816494 -0.261476 13 1 0 0.630594 -0.752696 -0.891652 14 1 0 0.225841 2.020370 -2.090151 15 1 0 -1.274303 0.938249 -3.659801 16 1 0 -0.903855 -0.679621 -2.941268 --------------------------------------------------------------------- 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 3.224973 2.802961 2.139951 0.000000 5 C 2.802938 2.779518 2.802959 1.381503 0.000000 6 C 2.139887 2.802937 3.224979 2.412720 1.381522 7 H 1.074217 2.120186 2.708359 3.467945 3.254046 8 H 1.073935 2.128308 3.376735 4.106266 3.408865 9 H 2.106848 1.076391 2.106901 3.339021 3.142299 10 H 2.707889 2.119949 1.074252 2.417509 3.253666 11 H 3.376864 2.128437 1.073936 2.572374 3.409830 12 H 4.106923 3.409838 2.572372 1.073936 2.128438 13 H 3.467388 3.253660 2.417512 1.074252 2.119947 14 H 3.338957 3.142299 3.339013 2.106901 1.076391 15 H 2.571432 3.408857 4.106266 3.376734 2.128307 16 H 2.417703 3.254052 3.467965 2.708363 2.120188 6 7 8 9 10 6 C 0.000000 7 H 2.417706 0.000000 8 H 2.571430 1.808598 0.000000 9 H 3.338949 3.048042 2.425949 0.000000 10 H 3.467408 2.561406 3.761728 3.047971 0.000000 11 H 4.106923 3.762077 4.248085 2.426407 1.808497 12 H 3.376865 4.444174 4.955767 3.727382 2.977711 13 H 2.707885 3.371325 4.443181 4.020286 2.191798 14 H 2.106848 4.020551 3.726162 3.135587 4.020285 15 H 1.073935 2.977211 2.551032 3.726142 4.443198 16 H 1.074217 2.192337 2.977198 4.020550 3.371362 11 12 13 14 15 11 H 0.000000 12 H 2.553220 0.000000 13 H 2.977724 1.808497 0.000000 14 H 3.727362 2.426410 3.047970 0.000000 15 H 4.955757 4.248085 3.761725 2.425947 0.000000 16 H 4.444191 3.762080 2.561406 3.048043 1.808598 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 1.069937 1.206340 0.178440 2 6 0 1.389759 0.000003 -0.414070 3 6 0 1.069982 -1.206380 0.178326 4 6 0 -1.069969 -1.206388 0.178337 5 6 0 -1.389759 -0.000014 -0.414070 6 6 0 -1.069950 1.206332 0.178429 7 1 0 1.096158 1.280904 1.249745 8 1 0 1.275507 2.123960 -0.340260 9 1 0 1.567794 0.000114 -1.475635 10 1 0 1.095910 -1.280502 1.249704 11 1 0 1.276619 -2.124125 -0.339732 12 1 0 -1.276601 -2.124141 -0.339708 13 1 0 -1.095888 -1.280496 1.249716 14 1 0 -1.567794 0.000085 -1.475635 15 1 0 -1.275525 2.123944 -0.340284 16 1 0 -1.096179 1.280910 1.249733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349062 3.7587309 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 5.342093 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 5.342200 7 H 0.395205 -0.054283 0.000913 0.000331 -0.000076 -0.016282 8 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 9 H -0.043427 0.407739 -0.043417 0.000470 -0.000296 0.000475 10 H 0.000913 -0.054342 0.395203 -0.016303 -0.000075 0.000333 11 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 12 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 13 H 0.000333 -0.000075 -0.016303 0.395203 -0.054343 0.000913 14 H 0.000475 -0.000296 0.000470 -0.043418 0.407739 -0.043427 15 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 16 H -0.016281 -0.000076 0.000331 0.000913 -0.054283 0.395204 7 8 9 10 11 12 1 C 0.395205 0.392445 -0.043427 0.000913 0.003244 0.000120 2 C -0.054283 -0.044215 0.407739 -0.054342 -0.044182 0.000416 3 C 0.000913 0.003246 -0.043417 0.395203 0.392447 -0.009486 4 C 0.000331 0.000120 0.000470 -0.016303 -0.009486 0.392447 5 C -0.000076 0.000419 -0.000296 -0.000075 0.000416 -0.044182 6 C -0.016282 -0.009506 0.000475 0.000333 0.000120 0.003244 7 H 0.477358 -0.023481 0.002370 0.001744 -0.000029 -0.000004 8 H -0.023481 0.468326 -0.002365 -0.000029 -0.000059 -0.000001 9 H 0.002370 -0.002365 0.469639 0.002373 -0.002364 -0.000007 10 H 0.001744 -0.000029 0.002373 0.477491 -0.023494 0.000227 11 H -0.000029 -0.000059 -0.002364 -0.023494 0.468318 -0.000080 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000080 0.468318 13 H -0.000069 -0.000004 -0.000006 -0.001579 0.000227 -0.023494 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002364 15 H 0.000227 -0.000082 -0.000007 -0.000004 -0.000001 -0.000059 16 H -0.001577 0.000227 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000333 0.000475 -0.009506 -0.016281 2 C -0.000075 -0.000296 0.000419 -0.000076 3 C -0.016303 0.000470 0.000120 0.000331 4 C 0.395203 -0.043418 0.003246 0.000913 5 C -0.054343 0.407739 -0.044215 -0.054283 6 C 0.000913 -0.043427 0.392445 0.395204 7 H -0.000069 -0.000006 0.000227 -0.001577 8 H -0.000004 -0.000007 -0.000082 0.000227 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H -0.001579 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023494 -0.002364 -0.000059 -0.000029 13 H 0.477491 0.002373 -0.000029 0.001744 14 H 0.002373 0.469639 -0.002365 0.002370 15 H -0.000029 -0.002365 0.468326 -0.023482 16 H 0.001744 0.002370 -0.023482 0.477357 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 -0.427235 7 H 0.217662 8 H 0.214966 9 H 0.208788 10 H 0.217618 11 H 0.214933 12 H 0.214933 13 H 0.217618 14 H 0.208788 15 H 0.214966 16 H 0.217663 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= -0.0002 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= -0.0001 N-N= 2.288300032599D+02 E-N=-9.960052223799D+02 KE= 2.312128708601D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FTS|RHF|3-21G|C6H10|OC113|01-Mar-2016|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-2.599408751,0.3272480547,-1.5424830927|C,- 2.1360042337,0.8757883026,-0.3622446971|C,-1.1538494222,0.258519094,0. 3880223659|C,0.5594269046,0.3191948525,-0.8927562242|C,0.0893229177,0. 9546120933,-2.0258036044|C,-0.8861840788,0.387943558,-2.8232222646|H,- 2.6590636244,-0.7418057686,-1.6291261815|H,-3.3167007953,0.8658810136, -2.1329940781|H,-2.284566579,1.9314488937,-0.2134904539|H,-1.124182753 7,-0.8148415303,0.4201681659|H,-0.7723208877,0.7441116414,1.2666426093 |H,1.2718286351,0.8164937748,-0.2614756767|H,0.6305942642,-0.752696297 1,-0.8916522044|H,0.2258406665,2.0203701132,-2.0901512811|H,-1.2743030 899,0.9382490312,-3.6598011217|H,-0.9038548126,-0.6796212168,-2.941268 2206||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028022|RMSD=2.101e-0 09|RMSF=4.146e-005|Dipole=0.00018,-0.0622686,-0.0027098|Quadrupole=-1. 9768761,2.0395895,-0.0627134,-0.1521432,3.2446151,0.1019753|PG=C01 [X( C6H10)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 17:39:46 2016. 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.599408751,0.3272480547,-1.5424830927 C,0,-2.1360042337,0.8757883026,-0.3622446971 C,0,-1.1538494222,0.258519094,0.3880223659 C,0,0.5594269046,0.3191948525,-0.8927562242 C,0,0.0893229177,0.9546120933,-2.0258036044 C,0,-0.8861840788,0.387943558,-2.8232222646 H,0,-2.6590636244,-0.7418057686,-1.6291261815 H,0,-3.3167007953,0.8658810136,-2.1329940781 H,0,-2.284566579,1.9314488937,-0.2134904539 H,0,-1.1241827537,-0.8148415303,0.4201681659 H,0,-0.7723208877,0.7441116414,1.2666426093 H,0,1.2718286351,0.8164937748,-0.2614756767 H,0,0.6305942642,-0.7526962971,-0.8916522044 H,0,0.2258406665,2.0203701132,-2.0901512811 H,0,-1.2743030899,0.9382490312,-3.6598011217 H,0,-0.9038548126,-0.6796212168,-2.9412682206 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) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8606 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6459 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.399 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0356 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6693 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4629 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4694 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.384 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8373 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6597 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3827 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0935 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6765 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3839 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.0933 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3828 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6599 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.8372 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6765 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6693 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4694 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4629 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3852 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.0357 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.3988 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6458 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8607 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6894 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7636 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 93.8949 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.4318 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -166.9097 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -175.9763 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -17.3178 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -124.3625 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 120.1409 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -120.1395 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 115.4973 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 0.0007 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.3639 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 0.0007 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -115.4959 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7624 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -34.4053 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 176.053 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -93.8948 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) 166.9375 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 17.3957 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0007 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 124.4031 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -120.1102 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 120.1116 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -115.4859 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0007 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -124.4017 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0007 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 115.4874 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.763 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 93.8942 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -176.0534 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -17.3962 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 34.4047 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -166.938 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.763 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 175.9759 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -34.4323 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -93.8955 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 17.3173 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 166.9092 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599409 0.327248 -1.542483 2 6 0 -2.136004 0.875788 -0.362245 3 6 0 -1.153849 0.258519 0.388022 4 6 0 0.559427 0.319195 -0.892756 5 6 0 0.089323 0.954612 -2.025804 6 6 0 -0.886184 0.387944 -2.823222 7 1 0 -2.659064 -0.741806 -1.629126 8 1 0 -3.316701 0.865881 -2.132994 9 1 0 -2.284567 1.931449 -0.213490 10 1 0 -1.124183 -0.814842 0.420168 11 1 0 -0.772321 0.744112 1.266643 12 1 0 1.271829 0.816494 -0.261476 13 1 0 0.630594 -0.752696 -0.891652 14 1 0 0.225841 2.020370 -2.090151 15 1 0 -1.274303 0.938249 -3.659801 16 1 0 -0.903855 -0.679621 -2.941268 --------------------------------------------------------------------- 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 3.224973 2.802961 2.139951 0.000000 5 C 2.802938 2.779518 2.802959 1.381503 0.000000 6 C 2.139887 2.802937 3.224979 2.412720 1.381522 7 H 1.074217 2.120186 2.708359 3.467945 3.254046 8 H 1.073935 2.128308 3.376735 4.106266 3.408865 9 H 2.106848 1.076391 2.106901 3.339021 3.142299 10 H 2.707889 2.119949 1.074252 2.417509 3.253666 11 H 3.376864 2.128437 1.073936 2.572374 3.409830 12 H 4.106923 3.409838 2.572372 1.073936 2.128438 13 H 3.467388 3.253660 2.417512 1.074252 2.119947 14 H 3.338957 3.142299 3.339013 2.106901 1.076391 15 H 2.571432 3.408857 4.106266 3.376734 2.128307 16 H 2.417703 3.254052 3.467965 2.708363 2.120188 6 7 8 9 10 6 C 0.000000 7 H 2.417706 0.000000 8 H 2.571430 1.808598 0.000000 9 H 3.338949 3.048042 2.425949 0.000000 10 H 3.467408 2.561406 3.761728 3.047971 0.000000 11 H 4.106923 3.762077 4.248085 2.426407 1.808497 12 H 3.376865 4.444174 4.955767 3.727382 2.977711 13 H 2.707885 3.371325 4.443181 4.020286 2.191798 14 H 2.106848 4.020551 3.726162 3.135587 4.020285 15 H 1.073935 2.977211 2.551032 3.726142 4.443198 16 H 1.074217 2.192337 2.977198 4.020550 3.371362 11 12 13 14 15 11 H 0.000000 12 H 2.553220 0.000000 13 H 2.977724 1.808497 0.000000 14 H 3.727362 2.426410 3.047970 0.000000 15 H 4.955757 4.248085 3.761725 2.425947 0.000000 16 H 4.444191 3.762080 2.561406 3.048043 1.808598 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 1.069937 1.206340 0.178440 2 6 0 1.389759 0.000003 -0.414070 3 6 0 1.069982 -1.206380 0.178326 4 6 0 -1.069969 -1.206388 0.178337 5 6 0 -1.389759 -0.000014 -0.414070 6 6 0 -1.069950 1.206332 0.178429 7 1 0 1.096158 1.280904 1.249745 8 1 0 1.275507 2.123960 -0.340260 9 1 0 1.567794 0.000114 -1.475635 10 1 0 1.095910 -1.280502 1.249704 11 1 0 1.276619 -2.124125 -0.339732 12 1 0 -1.276601 -2.124141 -0.339708 13 1 0 -1.095888 -1.280496 1.249716 14 1 0 -1.567794 0.000085 -1.475635 15 1 0 -1.275525 2.123944 -0.340284 16 1 0 -1.096179 1.280910 1.249733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349062 3.7587309 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 228.8300032599 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: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\boat qst2 adjustgeo.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) = -231.602802228 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= 2.03D-14 3.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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. 27 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 297 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 5.342093 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 5.342200 7 H 0.395205 -0.054283 0.000913 0.000331 -0.000076 -0.016282 8 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 9 H -0.043427 0.407739 -0.043417 0.000470 -0.000296 0.000475 10 H 0.000913 -0.054342 0.395203 -0.016303 -0.000075 0.000333 11 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 12 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 13 H 0.000333 -0.000075 -0.016303 0.395203 -0.054343 0.000913 14 H 0.000475 -0.000296 0.000470 -0.043418 0.407739 -0.043427 15 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 16 H -0.016281 -0.000076 0.000331 0.000913 -0.054283 0.395204 7 8 9 10 11 12 1 C 0.395205 0.392445 -0.043427 0.000913 0.003244 0.000120 2 C -0.054283 -0.044215 0.407739 -0.054342 -0.044182 0.000416 3 C 0.000913 0.003246 -0.043417 0.395203 0.392447 -0.009486 4 C 0.000331 0.000120 0.000470 -0.016303 -0.009486 0.392447 5 C -0.000076 0.000419 -0.000296 -0.000075 0.000416 -0.044182 6 C -0.016282 -0.009506 0.000475 0.000333 0.000120 0.003244 7 H 0.477358 -0.023481 0.002370 0.001744 -0.000029 -0.000004 8 H -0.023481 0.468326 -0.002365 -0.000029 -0.000059 -0.000001 9 H 0.002370 -0.002365 0.469639 0.002373 -0.002364 -0.000007 10 H 0.001744 -0.000029 0.002373 0.477491 -0.023494 0.000227 11 H -0.000029 -0.000059 -0.002364 -0.023494 0.468318 -0.000080 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000080 0.468318 13 H -0.000069 -0.000004 -0.000006 -0.001579 0.000227 -0.023494 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002364 15 H 0.000227 -0.000082 -0.000007 -0.000004 -0.000001 -0.000059 16 H -0.001577 0.000227 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000333 0.000475 -0.009506 -0.016281 2 C -0.000075 -0.000296 0.000419 -0.000076 3 C -0.016303 0.000470 0.000120 0.000331 4 C 0.395203 -0.043418 0.003246 0.000913 5 C -0.054343 0.407739 -0.044215 -0.054283 6 C 0.000913 -0.043427 0.392445 0.395204 7 H -0.000069 -0.000006 0.000227 -0.001577 8 H -0.000004 -0.000007 -0.000082 0.000227 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H -0.001579 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023494 -0.002364 -0.000059 -0.000029 13 H 0.477491 0.002373 -0.000029 0.001744 14 H 0.002373 0.469639 -0.002365 0.002370 15 H -0.000029 -0.002365 0.468326 -0.023482 16 H 0.001744 0.002370 -0.023482 0.477357 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 -0.427235 7 H 0.217662 8 H 0.214966 9 H 0.208788 10 H 0.217618 11 H 0.214933 12 H 0.214933 13 H 0.217618 14 H 0.208788 15 H 0.214966 16 H 0.217663 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 0.064226 2 C -0.168814 3 C 0.064385 4 C 0.064387 5 C -0.168814 6 C 0.064224 7 H 0.003730 8 H 0.004967 9 H 0.022933 10 H 0.003655 11 H 0.004918 12 H 0.004918 13 H 0.003654 14 H 0.022933 15 H 0.004966 16 H 0.003731 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072923 2 C -0.145880 3 C 0.072957 4 C 0.072959 5 C -0.145880 6 C 0.072921 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= -0.0002 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= -0.0001 N-N= 2.288300032599D+02 E-N=-9.960052223751D+02 KE= 2.312128708575D+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 --- -840.2241 -1.5613 0.0004 0.0005 0.0006 4.2642 Low frequencies --- 7.8534 155.3812 382.0875 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2425430 1.1554373 0.3269396 Diagonal vibrational hyperpolarizability: -0.0000031 0.0141590 -0.5466013 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 -- -840.2241 155.3812 382.0875 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 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 8 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 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 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 13 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 14 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 15 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 16 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.2670 442.0191 459.4154 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1919 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 0.22 0.16 0.04 0.24 -0.06 0.09 -0.18 0.20 -0.06 8 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.02 -0.14 9 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.47 0.00 0.17 10 1 -0.22 0.17 -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 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.14 13 1 -0.22 -0.17 0.04 0.24 -0.06 -0.09 0.18 -0.20 -0.06 14 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.47 0.00 0.17 15 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.14 16 1 0.22 -0.16 -0.04 0.24 0.06 -0.09 0.18 0.20 -0.06 7 8 9 A A A Frequencies -- 459.8637 494.3134 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 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.22 0.08 0.01 8 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.37 -0.03 -0.13 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 0.20 -0.07 0.00 11 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.39 0.03 -0.13 12 1 -0.03 -0.04 0.28 -0.01 -0.03 0.25 0.39 0.03 -0.13 13 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.20 -0.07 0.00 14 1 -0.13 0.00 -0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 15 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.37 -0.03 -0.13 16 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.22 0.08 0.01 10 11 12 A A A Frequencies -- 865.3409 872.1689 886.1054 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7674 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 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 8 1 -0.30 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 9 1 -0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.38 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.02 11 1 0.28 0.06 -0.05 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.28 0.06 -0.05 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 1 -0.38 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.02 14 1 0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 15 1 0.30 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 16 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 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 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 8 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 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 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 13 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 14 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 15 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 16 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 16 17 18 A A A Frequencies -- 1119.2438 1131.0131 1160.6388 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3805 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 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 8 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 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 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 13 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 14 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 15 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 16 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 19 20 21 A A A Frequencies -- 1162.5321 1188.1451 1198.1496 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 -0.09 -0.02 -0.03 0.38 0.02 0.03 0.36 -0.02 0.00 8 1 0.35 -0.07 0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 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 0.35 -0.07 -0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 13 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 14 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 15 1 0.35 0.07 -0.02 0.03 0.05 0.02 0.33 0.05 -0.04 16 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 22 23 24 A A A Frequencies -- 1218.4630 1396.2954 1403.0647 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4080 3.5280 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 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 8 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 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 -0.19 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 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 13 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.41 -0.07 14 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 15 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 16 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 25 26 27 A A A Frequencies -- 1417.6451 1423.3285 1582.8926 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 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 8 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 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 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 13 1 -0.20 0.39 -0.06 -0.02 0.20 -0.05 -0.01 -0.15 -0.03 14 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 16 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 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 0.7302 Raman Activ -- 9.3520 3.5417 22.4020 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 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.11 -0.42 0.07 8 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.05 -0.12 -0.36 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 0.07 -0.22 -0.03 11 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 -0.02 0.16 12 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 -0.02 0.16 13 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.07 -0.22 -0.03 14 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 15 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.05 -0.12 -0.36 16 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.11 -0.42 0.07 31 32 33 A A A Frequencies -- 1687.1586 1747.3257 3301.9272 Red. masses -- 1.2578 2.8504 1.0714 Frc consts -- 2.1095 5.1275 6.8821 IR Inten -- 7.8110 0.0000 0.4884 Raman Activ -- 11.5675 22.2109 20.8896 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 -0.04 -0.22 0.05 -0.01 -0.30 0.07 0.00 0.01 0.17 8 1 0.03 -0.13 -0.25 -0.01 0.00 -0.20 0.04 0.20 -0.12 9 1 0.00 -0.06 -0.03 0.00 0.38 0.00 -0.09 0.00 0.54 10 1 -0.09 0.40 0.07 0.02 -0.30 -0.07 0.00 -0.01 0.20 11 1 0.00 0.17 -0.39 0.01 0.00 0.20 0.05 -0.22 -0.13 12 1 0.00 0.17 -0.39 0.01 0.00 -0.20 0.05 0.22 0.13 13 1 0.09 0.40 0.07 0.02 0.30 0.07 0.00 0.01 -0.20 14 1 0.00 -0.06 -0.03 0.00 -0.38 0.00 -0.09 0.00 -0.54 15 1 -0.03 -0.13 -0.25 -0.01 0.00 0.20 0.04 -0.20 0.12 16 1 0.04 -0.22 0.05 -0.01 0.30 -0.07 0.00 -0.01 -0.17 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 27.3931 30.9805 Raman Activ -- 26.9810 77.9580 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 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.36 8 1 0.05 0.27 -0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 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 0.35 11 1 -0.05 0.25 0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 -0.05 -0.25 -0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 13 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 14 1 0.00 0.00 -0.03 0.11 0.00 0.64 0.07 0.00 0.40 15 1 0.05 -0.27 0.16 -0.03 0.15 -0.09 0.03 -0.18 0.10 16 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 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 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 8 1 -0.06 -0.29 0.17 -0.06 -0.27 0.16 0.07 0.33 -0.18 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 0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.35 0.19 12 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.35 -0.19 13 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 14 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 15 1 0.06 -0.29 0.17 0.06 -0.27 0.16 0.07 -0.33 0.18 16 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 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 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 8 1 0.07 0.33 -0.19 -0.07 -0.31 0.17 0.06 0.31 -0.17 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 -0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 11 1 0.07 -0.32 -0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.16 12 1 0.07 0.32 0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.16 13 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 14 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 15 1 0.07 -0.33 0.19 0.07 -0.31 0.17 -0.06 0.31 -0.17 16 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 ------------------- - 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 758.21223 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 13.267549 30.549661 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) 0.464943D+01 0.667400 1.536745 Vib (V=0) 1 0.189556D+01 0.277738 0.639515 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 0.000057290 0.000103704 0.000027933 2 6 -0.000074841 -0.000093043 0.000028888 3 6 -0.000044705 -0.000002206 -0.000026746 4 6 -0.000012919 -0.000001130 -0.000050514 5 6 0.000052945 -0.000088512 -0.000066779 6 6 0.000005897 0.000101934 0.000066360 7 1 0.000008392 -0.000016457 0.000005444 8 1 -0.000035891 -0.000009549 0.000040714 9 1 0.000048941 -0.000016671 -0.000030120 10 1 0.000003036 -0.000001082 0.000005127 11 1 -0.000003138 0.000033854 -0.000020675 12 1 -0.000020525 0.000033356 -0.000007752 13 1 0.000004206 -0.000001034 0.000004417 14 1 -0.000041898 -0.000019890 0.000037802 15 1 0.000049556 -0.000006628 -0.000023241 16 1 0.000003653 -0.000016646 0.000009143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103704 RMS 0.000041460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094168 RMS 0.000024264 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 R13 R1 R5 1 -0.55524 0.55503 -0.15005 -0.15005 0.15005 R10 D42 D4 D20 D36 1 0.15005 0.11755 -0.11755 -0.11738 0.11738 Angle between quadratic step and forces= 53.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039300 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 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 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 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 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 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A3 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A4 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A5 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 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 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A12 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A13 1.59493 0.00000 0.00000 0.00020 0.00020 1.59512 A14 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 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 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A18 1.59493 0.00000 0.00000 0.00019 0.00019 1.59512 A19 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A20 2.07410 0.00001 0.00000 0.00029 0.00029 2.07439 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 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A27 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A28 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A29 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13034 0.00002 0.00000 0.00019 0.00019 -1.13015 D2 1.63878 -0.00001 0.00000 -0.00077 -0.00077 1.63801 D3 0.60095 0.00001 0.00000 0.00005 0.00005 0.60100 D4 -2.91312 -0.00002 0.00000 -0.00091 -0.00091 -2.91404 D5 -3.07137 -0.00002 0.00000 -0.00058 -0.00058 -3.07194 D6 -0.30225 -0.00005 0.00000 -0.00154 -0.00154 -0.30379 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.17054 0.00000 0.00000 -0.00016 -0.00016 -2.17070 D9 2.09685 -0.00001 0.00000 -0.00016 -0.00016 2.09669 D10 -2.09683 0.00001 0.00000 0.00014 0.00014 -2.09669 D11 2.01581 0.00001 0.00000 -0.00001 -0.00001 2.01580 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.17056 0.00000 0.00000 0.00014 0.00014 2.17070 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.01578 -0.00001 0.00000 -0.00001 -0.00001 -2.01580 D16 1.13032 -0.00002 0.00000 -0.00017 -0.00017 1.13015 D17 -0.60049 -0.00002 0.00000 -0.00051 -0.00051 -0.60100 D18 3.07270 -0.00003 0.00000 -0.00076 -0.00076 3.07194 D19 -1.63877 0.00001 0.00000 0.00077 0.00077 -1.63801 D20 2.91361 0.00001 0.00000 0.00043 0.00043 2.91404 D21 0.30361 0.00000 0.00000 0.00018 0.00018 0.30379 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.17124 -0.00002 0.00000 -0.00055 -0.00055 2.17070 D24 -2.09632 -0.00001 0.00000 -0.00037 -0.00037 -2.09669 D25 2.09634 0.00001 0.00000 0.00035 0.00035 2.09669 D26 -2.01561 -0.00001 0.00000 -0.00019 -0.00019 -2.01580 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.17122 0.00002 0.00000 0.00052 0.00052 -2.17070 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.01563 0.00001 0.00000 0.00016 0.00016 2.01580 D31 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D32 1.63876 -0.00001 0.00000 -0.00076 -0.00076 1.63801 D33 -3.07271 0.00003 0.00000 0.00077 0.00077 -3.07194 D34 -0.30362 0.00000 0.00000 -0.00017 -0.00017 -0.30379 D35 0.60048 0.00002 0.00000 0.00052 0.00052 0.60100 D36 -2.91362 -0.00001 0.00000 -0.00042 -0.00042 -2.91404 D37 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D38 3.07136 0.00002 0.00000 0.00058 0.00058 3.07194 D39 -0.60096 -0.00001 0.00000 -0.00004 -0.00004 -0.60100 D40 -1.63879 0.00001 0.00000 0.00078 0.00078 -1.63801 D41 0.30224 0.00005 0.00000 0.00154 0.00154 0.30379 D42 2.91311 0.00002 0.00000 0.00092 0.00092 2.91404 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001292 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-2.620136D-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) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0739 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8606 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6459 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.399 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0356 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6693 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4629 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4694 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.384 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8373 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6597 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3827 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0935 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6765 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3839 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0933 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3828 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6599 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8372 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6765 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4694 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4629 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3852 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0357 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3988 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6458 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8607 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6894 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7636 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8949 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4318 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -166.9097 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -175.9763 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.3178 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.3625 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.1409 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1395 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.4973 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0007 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3639 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0007 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.4959 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7624 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.4053 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.053 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.8948 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 166.9375 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.3957 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0007 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.4031 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.1102 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.1116 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4859 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0007 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.4017 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0007 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4874 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.763 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8942 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -176.0534 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.3962 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 34.4047 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -166.938 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.763 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 175.9759 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -34.4323 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8955 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.3173 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 166.9092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RHF|3-21G|C6H10|OC113|01-Mar-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-2.599408751,0.3272480547,-1.5424830927|C,-2.1 360042337,0.8757883026,-0.3622446971|C,-1.1538494222,0.258519094,0.388 0223659|C,0.5594269046,0.3191948525,-0.8927562242|C,0.0893229177,0.954 6120933,-2.0258036044|C,-0.8861840788,0.387943558,-2.8232222646|H,-2.6 590636244,-0.7418057686,-1.6291261815|H,-3.3167007953,0.8658810136,-2. 1329940781|H,-2.284566579,1.9314488937,-0.2134904539|H,-1.1241827537,- 0.8148415303,0.4201681659|H,-0.7723208877,0.7441116414,1.2666426093|H, 1.2718286351,0.8164937748,-0.2614756767|H,0.6305942642,-0.7526962971,- 0.8916522044|H,0.2258406665,2.0203701132,-2.0901512811|H,-1.2743030899 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 17:39:51 2016.